data_1hu7_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 1hu7 _Structure_validation_residue.Date_analyzed 2016-10-06 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 ' 5' ' ' ARG . . . . . 0.539 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.518 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -32.71 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.539 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.2 -34.21 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.507 1.13 . . . . 0.0 110.396 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.403 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.12 -48.67 72.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.518 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.8 mtpt -64.52 -30.96 71.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.442 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.09 -50.75 78.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.21 -33.78 59.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.573 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.91 -54.67 43.44 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.545 1.153 . . . . 0.0 109.569 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.971 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.59 -62.61 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.529 ' N ' ' CD1' ' A' ' 14' ' ' ILE . 1.7 mm -50.86 -44.14 26.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 109.276 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.43 -10.34 59.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.58 -37.1 4.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.971 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.51 6.83 45.78 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.133 . . . . 0.0 110.989 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.46 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.975 0 O-C-N 124.531 1.144 . . . . 0.0 111.033 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.533 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.343 -0.244 . . . . 0.0 110.343 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -32.73 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.533 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.21 -34.17 0.08 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.539 1.15 . . . . 0.0 110.406 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.408 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.4 tmt_? -65.15 -48.65 72.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.293 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' ILE . 5.2 mttt -64.62 -30.87 71.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.448 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.17 -50.7 78.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.19 -33.74 59.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.575 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.94 -54.64 43.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 0.0 109.59 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 1.002 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.61 -62.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.516 ' N ' ' CD1' ' A' ' 14' ' ' ILE . 1.7 mm -50.84 -44.14 26.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -73.49 -10.25 59.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.26 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.61 -37.12 4.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 1.002 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.52 6.83 45.77 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 1.109 . . . . 0.0 111.023 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.473 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.503 1.127 . . . . 0.0 110.998 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.532 ' O ' ' N ' ' A' ' 7' ' ' THR . 12.1 mmt85 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.366 -0.235 . . . . 0.0 110.366 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.517 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -32.99 -35.88 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.532 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.28 -34.36 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.391 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.44 ' CG ' ' N ' ' A' ' 9' ' ' LYS . 18.3 ptt85 -65.02 -48.59 73.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.102 . . . . 0.0 110.273 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.517 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.2 mtmt -64.66 -30.87 71.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.123 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.434 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.22 -50.64 79.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.17 -33.8 60.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 109.336 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.573 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.93 -54.68 43.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.445 1.091 . . . . 0.0 109.576 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.986 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.57 -62.62 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.529 ' N ' ' CD1' ' A' ' 14' ' ' ILE . 1.7 mm -50.85 -44.12 26.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.42 -10.37 59.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.563 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.62 -37.01 4.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.986 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.56 6.87 45.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.962 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.484 1.115 . . . . 0.0 111.023 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.526 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.528 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.72 -36.09 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.526 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.55 -34.21 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.561 1.163 . . . . 0.0 110.417 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.431 ' N ' ' O ' ' A' ' 6' ' ' ILE . 6.0 mtm180 -65.5 -49.27 69.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.259 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.1 mttt -64.52 -30.8 71.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.305 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.439 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.17 -50.72 78.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.261 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.2 pt -69.18 -33.78 60.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.575 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.9 -54.63 43.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.651 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 1.002 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.56 -62.63 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.494 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.87 -44.07 26.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.44 -10.38 59.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.568 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -113.57 -37.07 4.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 109.317 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 1.002 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.54 6.92 45.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.53 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.522 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.78 -36.06 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.53 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.51 -34.22 0.06 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 110.458 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.43 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.49 -49.22 69.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.298 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.522 ' N ' ' O ' ' A' ' 6' ' ' ILE . 14.8 mttp -64.53 -30.85 71.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.449 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.06 -50.74 78.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.1 pt -69.23 -33.74 59.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.577 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.96 -54.63 43.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.601 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.6 -62.57 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.519 ' N ' ' CD1' ' A' ' 14' ' ' ILE . 1.7 mm -50.9 -44.09 26.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.5 mtmt -73.43 -10.4 59.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.566 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.56 -37.09 4.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.301 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.52 6.82 45.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.529 0.958 0 O-C-N 124.534 1.146 . . . . 0.0 110.997 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.511 ' O ' ' N ' ' A' ' 7' ' ' THR . 9.3 mmt85 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.526 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.94 -35.99 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.511 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.72 -34.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 110.411 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 6' ' ' ILE . 6.5 mtm-85 -65.29 -49.14 70.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.319 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.526 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.4 mttp -64.58 -30.87 71.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.417 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.6 mm -59.07 -50.68 78.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.3 pt -69.2 -33.79 59.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.568 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.97 -54.61 44.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.603 -179.963 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.58 -62.66 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.519 ' N ' ' CD1' ' A' ' 14' ' ' ILE . 1.7 mm -50.85 -44.09 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.41 -10.43 59.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 109.311 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.558 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.54 -37.09 4.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.5 6.94 45.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 111.037 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 17' ' ' TYR . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.535 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -32.77 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.535 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.12 -34.23 0.07 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 110.416 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.412 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.19 -48.73 72.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 110.284 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -64.54 -30.7 71.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.431 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.35 -50.77 78.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.6 pt -69.13 -33.74 60.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.564 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.64 -54.79 42.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.616 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.964 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.88 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.528 ' N ' ' CD1' ' A' ' 14' ' ' ILE . 1.6 mm -51.59 -42.43 29.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.08 -7.93 55.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.563 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -115.63 -37.14 4.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.14 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.964 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.44 -41.39 7.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.145 . . . . 0.0 111.005 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.524 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.7 mmt180 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.519 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -33.01 -35.81 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.524 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.37 -34.37 0.09 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 110.363 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 8.9 ttm180 -65.02 -48.62 73.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.298 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.519 ' N ' ' O ' ' A' ' 6' ' ' ILE . 12.8 mtmm -64.65 -30.73 71.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.433 HG13 ' HA ' ' A' ' 7' ' ' THR . 4.0 mm -59.21 -50.66 78.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.4 pt -69.32 -33.74 59.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.547 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -61.03 -57.71 11.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.591 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.994 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -40.91 -62.51 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.612 ' O ' ' N ' ' A' ' 18' ' ' GLY . 12.0 mt -49.56 -51.74 14.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.457 1.098 . . . . 0.0 109.254 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.3 mtmt -66.72 -10.52 47.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.264 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.544 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -111.42 -38.1 5.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.352 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.994 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.8 OUTLIER -97.05 -47.13 5.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 111.017 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.612 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.007 0 O-C-N 124.542 1.151 . . . . 0.0 111.002 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.551 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.83 -34.86 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.551 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.96 -34.08 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 110.408 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.59 -49.26 69.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 110.322 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -64.35 -31.1 72.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.433 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.4 mm -58.89 -50.65 78.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.3 pt -69.21 -33.8 59.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.582 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.23 -52.97 63.39 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.573 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 1.032 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.64 -66.43 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.658 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.9 mt -46.9 -55.08 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.23 -15.43 24.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.511 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.28 -37.69 5.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 1.032 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.48 13.35 32.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 111.008 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.658 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.023 0 O-C-N 124.48 1.112 . . . . 0.0 111.025 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.586 ' O ' ' N ' ' A' ' 7' ' ' THR . 7.4 mtm180 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.538 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.36 -35.62 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.247 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.586 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.79 -34.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 0.0 110.434 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.443 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.68 -49.55 68.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.271 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.538 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.3 mttm -64.28 -31.11 72.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.292 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.438 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.3 mm -58.92 -50.64 78.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . 0.402 HG12 ' O ' ' A' ' 8' ' ' ARG . 43.1 pt -69.19 -33.77 59.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.568 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.17 -52.84 63.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.619 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 1.02 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.73 -66.43 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.661 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.9 mt -46.88 -55.2 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.17 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.09 -15.43 23.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.504 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -110.32 -37.67 5.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 1.02 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.8 OUTLIER -98.49 13.43 31.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 111.012 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.661 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.531 1.046 0 O-C-N 124.453 1.096 . . . . 0.0 110.983 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.587 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -31.3 -35.57 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.587 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.45 -33.75 0.05 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.113 . . . . 0.0 110.365 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' ILE . 8.7 ttt-85 -65.4 -49.02 70.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.275 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.537 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.9 mttp -64.09 -31.13 72.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.439 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.7 mm -58.97 -50.79 78.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.0 pt -69.08 -33.84 60.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.581 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.11 -53.03 62.95 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 0.0 109.613 179.956 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 1.017 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.68 -66.39 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.662 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.7 mt -46.89 -55.05 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.39 -15.23 24.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 1.091 . . . . 0.0 109.265 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.502 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -110.44 -37.66 5.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.962 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 1.017 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.45 13.28 32.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.662 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.492 1.12 . . . . 0.0 110.986 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.56 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.8 tpt180 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.545 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.2 mt -32.69 -34.63 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.56 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.82 -34.13 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 110.399 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.45 ' N ' ' O ' ' A' ' 6' ' ' ILE . 14.7 mtm180 -65.51 -49.35 69.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 110.238 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.545 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.3 mttp -64.25 -31.07 72.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.137 . . . . 0.0 109.272 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.448 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -58.89 -50.75 78.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.2 pt -69.11 -33.82 60.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.287 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.57 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.24 -52.93 63.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.603 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 1.037 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.69 -66.45 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.657 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.8 mt -46.86 -55.1 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.26 -15.33 23.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.504 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.35 -37.66 5.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 1.037 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.5 13.37 32.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.989 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.657 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.563 1.164 . . . . 0.0 111.007 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.571 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.52 -35.54 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.352 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.571 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.88 -34.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.454 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.3 ttt180 -65.77 -49.62 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.32 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 10.7 mtmt -64.22 -30.83 71.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.451 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.4 mm -59.1 -50.81 78.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.3 pt -69.1 -33.76 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.565 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.98 -54.68 43.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.592 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.98 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.56 -62.62 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.524 ' N ' ' CD1' ' A' ' 14' ' ' ILE . 1.7 mm -50.79 -44.21 25.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -73.44 -10.22 59.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.559 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.68 -37.11 4.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.98 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.57 6.91 45.67 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.529 0.943 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.554 ' O ' ' N ' ' A' ' 7' ' ' THR . 2.3 tpt180 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.556 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.1 mt -33.11 -34.38 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.554 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.58 -37.37 0.21 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.354 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.461 ' CG ' ' O ' ' A' ' 5' ' ' ARG . 0.1 OUTLIER -62.69 -44.15 96.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.306 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.556 ' N ' ' O ' ' A' ' 6' ' ' ILE . 16.8 mttt -68.27 -32.09 72.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.416 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -58.1 -49.61 80.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 47.1 pt -69.63 -34.39 61.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.567 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.27 -52.44 65.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.595 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 1.034 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.87 -66.5 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.659 ' O ' ' N ' ' A' ' 18' ' ' GLY . 16.0 mt -46.78 -55.18 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.13 -15.45 23.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.513 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.26 -37.65 5.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 179.944 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 1.034 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.48 13.49 31.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.971 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.659 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.969 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.555 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.326 -0.249 . . . . 0.0 110.326 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.532 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.1 mt -33.02 -34.29 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.555 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.37 -33.84 0.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.404 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.437 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.7 tmt_? -65.34 -49.13 70.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 110.315 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.532 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.7 mttt -63.87 -30.67 71.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.436 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -59.46 -51.01 77.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.2 pt -68.99 -33.67 60.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.577 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.66 -54.78 42.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.644 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.979 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.87 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.527 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.51 -42.55 29.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.282 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.04 -7.91 55.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.324 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.558 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.67 -37.13 4.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.289 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.979 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.47 -41.42 7.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 111.03 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.456 1.097 . . . . 0.0 110.993 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.546 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.541 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.93 -34.63 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.546 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.84 -34.13 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.453 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.74 -49.48 68.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 110.288 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.541 ' N ' ' O ' ' A' ' 6' ' ' ILE . 5.5 mttp -64.24 -30.6 71.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.439 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.7 mm -59.21 -50.79 78.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.5 pt -69.18 -33.83 60.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.096 . . . . 0.0 109.304 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.561 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -61.01 -57.85 10.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.564 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -40.81 -62.53 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.607 ' O ' ' N ' ' A' ' 18' ' ' GLY . 11.4 mt -49.53 -51.57 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -67.0 -10.29 48.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.542 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -111.64 -38.11 4.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -97.08 -46.95 5.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 111.035 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.607 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.576 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.44 -35.51 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.576 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.85 -34.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 0.0 110.396 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.449 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.6 OUTLIER -65.79 -49.6 67.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.157 . . . . 0.0 110.285 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.537 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.8 mttp -64.23 -30.62 71.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.432 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.35 -50.95 78.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.0 pt -68.97 -33.68 60.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.57 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.74 -54.76 42.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.595 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.971 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.83 -61.86 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.502 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -51.61 -42.48 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.25 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt -76.11 -7.8 55.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.153 . . . . 0.0 109.334 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.564 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.76 -37.25 3.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.971 ' N ' ' O ' ' A' ' 13' ' ' ILE . 1.1 m-85 -99.43 -41.23 7.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 111.008 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 111.001 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.56 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.545 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.1 mt -33.0 -34.4 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.112 . . . . 0.0 109.275 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.56 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.75 -34.2 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.412 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.446 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.1 mpt_? -65.42 -49.39 69.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 110.325 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.545 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.4 OUTLIER -64.11 -30.88 71.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.432 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.6 mm -59.13 -50.81 78.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 0.0 109.281 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.7 pt -69.11 -33.8 60.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.564 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.91 -54.68 43.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.437 1.086 . . . . 0.0 109.611 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.994 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.58 -62.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.325 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.529 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.91 -44.08 26.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.4 -10.37 59.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.551 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.62 -37.12 4.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.087 . . . . 0.0 109.295 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.994 ' N ' ' O ' ' A' ' 13' ' ' ILE . 1.1 m-85 -99.49 6.89 45.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.995 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.569 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.3 ttt85 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.528 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.4 mt -32.59 -34.23 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.127 . . . . 0.0 109.279 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.569 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.33 -33.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.432 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.34 -49.1 70.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.27 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.8 mtmm -63.89 -30.64 71.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.442 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -59.46 -50.99 77.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.3 pt -68.96 -33.73 60.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.566 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.64 -54.83 41.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.585 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.981 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.85 -61.87 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.51 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.56 -42.42 29.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.335 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.15 -7.95 55.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.556 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.58 -37.08 4.06 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.981 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.46 -41.47 7.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.027 0 O-C-N 124.547 1.155 . . . . 0.0 110.981 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.551 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.4 mt -33.06 -34.61 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.322 179.91 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.551 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.87 -33.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.41 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.461 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.5 -49.61 68.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 110.27 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -64.24 -31.14 72.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.445 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.2 mm -59.2 -50.95 77.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.9 pt -68.68 -33.72 61.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.553 1.158 . . . . 0.0 109.284 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' HIS . . . . . 0.575 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.87 -54.75 42.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.589 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.983 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.89 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.523 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.56 -42.46 29.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.02 -7.95 55.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -115.66 -37.18 4.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.983 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.44 -41.37 7.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.009 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 26.5 m120 -53.93 -178.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.401 ' O ' ' N ' ' A' ' 5' ' ' ARG . 2.2 mm? 48.09 70.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 109.297 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.448 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 4.7 ptt-85 -69.73 65.45 0.21 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 110.332 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.539 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.4 OUTLIER 80.76 -2.59 1.84 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 0.0 110.315 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.518 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -32.71 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.539 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.2 -34.21 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.507 1.13 . . . . 0.0 110.396 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.403 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.12 -48.67 72.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.518 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.8 mtpt -64.52 -30.96 71.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.442 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.09 -50.75 78.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.21 -33.78 59.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.573 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.91 -54.67 43.44 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.545 1.153 . . . . 0.0 109.569 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.971 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.59 -62.61 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.529 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.86 -44.14 26.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 109.276 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.43 -10.34 59.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.58 -37.1 4.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.971 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.51 6.83 45.78 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.133 . . . . 0.0 110.989 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.46 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.975 0 O-C-N 124.531 1.144 . . . . 0.0 111.033 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 7.2 mmtt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 50.3 t30 59.73 168.48 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -154.83 51.43 0.62 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.13 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.451 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 4.2 ttp-105 -96.39 72.07 2.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.533 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.5 OUTLIER 81.35 -2.26 1.69 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 110.343 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -32.73 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.533 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.21 -34.17 0.08 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.539 1.15 . . . . 0.0 110.406 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.408 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.4 tmt_? -65.15 -48.65 72.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.293 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' ILE . 5.2 mttt -64.62 -30.87 71.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.448 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.17 -50.7 78.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.19 -33.74 59.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.575 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.94 -54.64 43.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 0.0 109.59 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 1.002 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.61 -62.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.516 ' N ' ' CD1' ' A' ' 14' ' ' ILE . 1.7 mm -50.84 -44.14 26.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -73.49 -10.25 59.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.26 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.61 -37.12 4.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 1.002 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.52 6.83 45.77 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 1.109 . . . . 0.0 111.023 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.473 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.503 1.127 . . . . 0.0 110.998 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.4 tttm . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.0 t30 -97.68 30.89 2.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -163.84 41.84 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 109.315 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -103.33 80.48 1.83 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 110.299 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.532 ' O ' ' N ' ' A' ' 7' ' ' THR . 12.1 mmt85 75.25 0.81 3.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.159 . . . . 0.0 110.366 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.517 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -32.99 -35.88 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.532 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.28 -34.36 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.391 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.44 ' CG ' ' N ' ' A' ' 9' ' ' LYS . 18.3 ptt85 -65.02 -48.59 73.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.102 . . . . 0.0 110.273 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.517 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.2 mtmt -64.66 -30.87 71.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.123 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.434 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.22 -50.64 79.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.17 -33.8 60.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 109.336 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.573 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.93 -54.68 43.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.445 1.091 . . . . 0.0 109.576 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.986 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.57 -62.62 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.529 ' N ' ' CD1' ' A' ' 14' ' ' ILE . 1.7 mm -50.85 -44.12 26.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.42 -10.37 59.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.563 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.62 -37.01 4.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.986 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.56 6.87 45.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.962 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.484 1.115 . . . . 0.0 111.023 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 65.99 -80.82 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 0.0 109.365 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 74.91 41.56 0.31 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.448 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 1.4 tpm_? -95.17 74.53 3.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.273 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.526 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 79.75 -2.94 2.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.528 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.72 -36.09 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.526 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.55 -34.21 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.561 1.163 . . . . 0.0 110.417 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.431 ' N ' ' O ' ' A' ' 6' ' ' ILE . 6.0 mtm180 -65.5 -49.27 69.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.259 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.1 mttt -64.52 -30.8 71.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.305 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.439 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.17 -50.72 78.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.261 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.2 pt -69.18 -33.78 60.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.575 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.9 -54.63 43.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.651 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 1.002 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.56 -62.63 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.494 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.87 -44.07 26.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.44 -10.38 59.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.568 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -113.57 -37.07 4.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 109.317 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 1.002 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.54 6.92 45.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.3 mttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 62.28 119.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -149.57 52.38 0.94 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.478 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -88.13 69.34 9.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.31 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.53 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER 82.0 -2.95 1.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.342 -179.943 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.522 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.78 -36.06 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.53 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.51 -34.22 0.06 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 110.458 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.43 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.49 -49.22 69.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.298 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.522 ' N ' ' O ' ' A' ' 6' ' ' ILE . 14.8 mttp -64.53 -30.85 71.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.449 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.06 -50.74 78.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.1 pt -69.23 -33.74 59.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.577 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.96 -54.63 43.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.601 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.6 -62.57 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.519 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.9 -44.09 26.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.5 mtmt -73.43 -10.4 59.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.566 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.56 -37.09 4.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.301 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.52 6.82 45.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.529 0.958 0 O-C-N 124.534 1.146 . . . . 0.0 110.997 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -120.19 -58.96 1.83 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 109.323 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -143.75 52.4 1.32 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.272 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.94 69.42 2.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 110.313 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.511 ' O ' ' N ' ' A' ' 7' ' ' THR . 9.3 mmt85 75.49 0.53 3.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.285 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.526 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.94 -35.99 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.511 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.72 -34.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 110.411 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 6' ' ' ILE . 6.5 mtm-85 -65.29 -49.14 70.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.319 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.526 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.4 mttp -64.58 -30.87 71.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.417 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.6 mm -59.07 -50.68 78.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.3 pt -69.2 -33.79 59.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.568 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.97 -54.61 44.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.603 -179.963 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.58 -62.66 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.519 ' N ' ' CD1' ' A' ' 14' ' ' ILE . 1.7 mm -50.85 -44.09 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.41 -10.43 59.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 109.311 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.558 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.54 -37.09 4.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.5 6.94 45.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 111.037 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 17' ' ' TYR . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.2 mptt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.464 ' O ' ' CD1' ' A' ' 6' ' ' ILE . 43.7 t30 61.95 124.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 109.307 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -124.44 53.87 1.41 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.329 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.437 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 11.1 ptt85 -81.47 66.71 7.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 110.296 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.535 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 79.79 -2.44 2.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.287 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -32.77 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.535 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.12 -34.23 0.07 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 110.416 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.412 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.19 -48.73 72.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 110.284 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -64.54 -30.7 71.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.431 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.35 -50.77 78.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.6 pt -69.13 -33.74 60.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.564 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.64 -54.79 42.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.616 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.964 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.88 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.528 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.59 -42.43 29.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.08 -7.93 55.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.563 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -115.63 -37.14 4.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.14 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.964 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.44 -41.39 7.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.145 . . . . 0.0 111.005 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.3 mtmp? . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 7.8 p-10 -102.04 84.6 2.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 109.294 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.1 mm? 42.01 41.53 2.0 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.284 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -102.33 77.49 1.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 110.342 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.524 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.7 mmt180 74.53 1.42 3.83 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.553 1.158 . . . . 0.0 110.276 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.519 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -33.01 -35.81 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.524 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.37 -34.37 0.09 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 110.363 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 8.9 ttm180 -65.02 -48.62 73.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.298 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.519 ' N ' ' O ' ' A' ' 6' ' ' ILE . 12.8 mtmm -64.65 -30.73 71.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.433 HG13 ' HA ' ' A' ' 7' ' ' THR . 4.0 mm -59.21 -50.66 78.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.4 pt -69.32 -33.74 59.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.547 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -61.03 -57.71 11.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.591 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.994 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -40.91 -62.51 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.612 ' O ' ' N ' ' A' ' 18' ' ' GLY . 12.0 mt -49.56 -51.74 14.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.457 1.098 . . . . 0.0 109.254 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.3 mtmt -66.72 -10.52 47.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.264 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.544 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -111.42 -38.1 5.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.352 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.994 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.8 OUTLIER -97.05 -47.13 5.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 111.017 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.612 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.007 0 O-C-N 124.542 1.151 . . . . 0.0 111.002 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -69.49 -174.7 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.269 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.614 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 0.7 OUTLIER 69.38 -167.65 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.219 179.945 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.614 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 14.1 ttm180 94.68 59.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.551 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 88.45 -21.01 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 110.312 -179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.83 -34.86 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.551 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.96 -34.08 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 110.408 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.59 -49.26 69.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 110.322 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -64.35 -31.1 72.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.433 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.4 mm -58.89 -50.65 78.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.3 pt -69.21 -33.8 59.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.582 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.23 -52.97 63.39 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.573 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 1.032 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.64 -66.43 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.658 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.9 mt -46.9 -55.08 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.23 -15.43 24.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.511 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.28 -37.69 5.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 1.032 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.48 13.35 32.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 111.008 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.658 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.023 0 O-C-N 124.48 1.112 . . . . 0.0 111.025 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 12.4 tttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -143.89 -61.68 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -168.49 39.03 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.32 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.446 ' C ' ' N ' ' A' ' 6' ' ' ILE . 4.9 ttt180 -60.02 -147.63 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.271 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.586 ' O ' ' N ' ' A' ' 7' ' ' THR . 7.4 mtm180 -44.74 -22.92 0.1 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.538 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.36 -35.62 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.247 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.586 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.79 -34.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 0.0 110.434 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.443 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.68 -49.55 68.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.271 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.538 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.3 mttm -64.28 -31.11 72.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.292 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.438 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.3 mm -58.92 -50.64 78.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . 0.402 HG12 ' O ' ' A' ' 8' ' ' ARG . 43.1 pt -69.19 -33.77 59.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.568 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.17 -52.84 63.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.619 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 1.02 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.73 -66.43 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.661 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.9 mt -46.88 -55.2 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.17 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.09 -15.43 23.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.504 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -110.32 -37.67 5.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 1.02 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.8 OUTLIER -98.49 13.43 31.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 111.012 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.661 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.531 1.046 0 O-C-N 124.453 1.096 . . . . 0.0 110.983 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 2' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.401 ' C ' ' O ' ' A' ' 1' ' ' LYS . 4.1 m-80 40.64 85.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.258 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.409 ' O ' ' O ' ' A' ' 4' ' ' ARG . 0.2 OUTLIER -134.1 36.72 3.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.296 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.447 ' C ' ' N ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -59.96 -147.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.295 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.587 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER -45.01 -22.64 0.1 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -31.3 -35.57 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.587 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.45 -33.75 0.05 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.113 . . . . 0.0 110.365 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' ILE . 8.7 ttt-85 -65.4 -49.02 70.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.275 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.537 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.9 mttp -64.09 -31.13 72.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.439 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.7 mm -58.97 -50.79 78.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.0 pt -69.08 -33.84 60.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.581 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.11 -53.03 62.95 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 0.0 109.613 179.956 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 1.017 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.68 -66.39 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.662 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.7 mt -46.89 -55.05 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.39 -15.23 24.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 1.091 . . . . 0.0 109.265 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.502 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -110.44 -37.66 5.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.962 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 1.017 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.45 13.28 32.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.662 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.492 1.12 . . . . 0.0 110.986 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 10.2 m-20 -116.79 -61.96 1.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.464 ' HA ' ' CD1' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -167.27 31.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.123 . . . . 0.0 109.31 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.405 ' C ' ' N ' ' A' ' 6' ' ' ILE . 7.9 mtp180 -100.82 -96.62 0.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.56 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.8 tpt180 -45.85 -24.32 0.38 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.56 1.162 . . . . 0.0 110.323 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.545 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.2 mt -32.69 -34.63 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.56 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.82 -34.13 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 110.399 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.45 ' N ' ' O ' ' A' ' 6' ' ' ILE . 14.7 mtm180 -65.51 -49.35 69.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 110.238 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.545 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.3 mttp -64.25 -31.07 72.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.137 . . . . 0.0 109.272 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.448 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -58.89 -50.75 78.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.2 pt -69.11 -33.82 60.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.287 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.57 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.24 -52.93 63.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.603 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 1.037 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.69 -66.45 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.657 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.8 mt -46.86 -55.1 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.26 -15.33 23.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.504 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.35 -37.66 5.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 1.037 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.5 13.37 32.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.989 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.657 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.563 1.164 . . . . 0.0 111.007 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.5 t30 -160.61 54.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.112 . . . . 0.0 109.283 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.7 mm? 44.53 32.61 0.77 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.506 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 1.9 ttp180 -122.01 27.07 8.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 110.24 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.571 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 157.63 -22.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.306 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.52 -35.54 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.352 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.571 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.88 -34.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.454 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.3 ttt180 -65.77 -49.62 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.32 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 10.7 mtmt -64.22 -30.83 71.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.451 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.4 mm -59.1 -50.81 78.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.3 pt -69.1 -33.76 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.565 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.98 -54.68 43.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.592 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.98 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.56 -62.62 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.524 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.79 -44.21 25.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -73.44 -10.22 59.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.559 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.68 -37.11 4.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.98 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.57 6.91 45.67 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.529 0.943 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -161.59 -175.52 4.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.608 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 0.7 OUTLIER 49.06 -171.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.608 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 1.1 tpm_? 93.93 60.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 110.351 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.557 ' CB ' ' O ' ' A' ' 4' ' ' ARG . 2.3 tpt180 88.23 -19.3 0.22 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 110.262 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.556 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.1 mt -33.11 -34.38 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.554 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.58 -37.37 0.21 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.354 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.461 ' CG ' ' O ' ' A' ' 5' ' ' ARG . 0.1 OUTLIER -62.69 -44.15 96.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.306 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.556 ' N ' ' O ' ' A' ' 6' ' ' ILE . 16.8 mttt -68.27 -32.09 72.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.416 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -58.1 -49.61 80.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 47.1 pt -69.63 -34.39 61.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.567 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.27 -52.44 65.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.595 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 1.034 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.87 -66.5 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.659 ' O ' ' N ' ' A' ' 18' ' ' GLY . 16.0 mt -46.78 -55.18 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.13 -15.45 23.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.513 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.26 -37.65 5.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 179.944 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 1.034 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.48 13.49 31.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.971 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.659 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.969 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -122.17 -43.09 2.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.11 . . . . 0.0 109.336 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.525 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 1.9 mm? 49.42 -177.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.35 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.544 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 0.9 OUTLIER 87.01 84.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 110.339 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.555 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER 87.83 -24.53 0.1 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 110.326 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.532 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.1 mt -33.02 -34.29 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.555 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.37 -33.84 0.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.404 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.437 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.7 tmt_? -65.34 -49.13 70.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 110.315 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.532 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.7 mttt -63.87 -30.67 71.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.436 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -59.46 -51.01 77.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.2 pt -68.99 -33.67 60.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.577 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.66 -54.78 42.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.644 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.979 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.87 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.527 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.51 -42.55 29.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.282 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.04 -7.91 55.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.324 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.558 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.67 -37.13 4.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.289 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.979 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.47 -41.42 7.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 111.03 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.456 1.097 . . . . 0.0 110.993 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.463 ' CB ' HD13 ' A' ' 10' ' ' ILE . 5.7 mmpt? . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 38.3 t30 -57.44 167.82 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.626 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 0.2 OUTLIER -86.79 -156.24 0.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.626 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 0.7 OUTLIER 95.21 38.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 110.333 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.546 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 87.44 -23.11 0.13 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.105 . . . . 0.0 110.293 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.541 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.93 -34.63 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.546 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.84 -34.13 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.453 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.74 -49.48 68.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 110.288 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.541 ' N ' ' O ' ' A' ' 6' ' ' ILE . 5.5 mttp -64.24 -30.6 71.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.463 HD13 ' CB ' ' A' ' 1' ' ' LYS . 3.7 mm -59.21 -50.79 78.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.5 pt -69.18 -33.83 60.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.096 . . . . 0.0 109.304 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.561 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -61.01 -57.85 10.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.564 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -40.81 -62.53 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.607 ' O ' ' N ' ' A' ' 18' ' ' GLY . 11.4 mt -49.53 -51.57 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -67.0 -10.29 48.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.542 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -111.64 -38.11 4.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -97.08 -46.95 5.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 111.035 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.607 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 11.3 m120 -148.56 -68.13 0.23 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.408 ' O ' ' O ' ' A' ' 4' ' ' ARG . 0.1 OUTLIER -166.33 36.03 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.444 ' C ' ' N ' ' A' ' 6' ' ' ILE . 7.9 mtm180 -59.96 -147.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.269 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.576 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.7 OUTLIER -44.43 -23.08 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 110.292 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.44 -35.51 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.576 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.85 -34.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 0.0 110.396 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.449 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.6 OUTLIER -65.79 -49.6 67.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.157 . . . . 0.0 110.285 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.537 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.8 mttp -64.23 -30.62 71.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.432 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.35 -50.95 78.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.0 pt -68.97 -33.68 60.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.57 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.74 -54.76 42.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.595 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.971 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.83 -61.86 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.502 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -51.61 -42.48 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.25 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt -76.11 -7.8 55.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.153 . . . . 0.0 109.334 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.564 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.76 -37.25 3.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.971 ' N ' ' O ' ' A' ' 13' ' ' ILE . 1.1 m-85 -99.43 -41.23 7.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 111.008 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 111.001 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 3.3 mtpt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.3 t30 62.72 167.16 0.12 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.478 ' CD1' HD12 ' A' ' 6' ' ' ILE . 1.2 mm? -101.0 46.26 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.548 ' CG ' ' N ' ' A' ' 5' ' ' ARG . 2.0 ttt180 -100.5 -97.48 0.25 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.27 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.56 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER -45.52 -24.96 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.545 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.1 mt -33.0 -34.4 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.112 . . . . 0.0 109.275 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.56 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.75 -34.2 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.412 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.446 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.1 mpt_? -65.42 -49.39 69.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 110.325 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.545 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.4 OUTLIER -64.11 -30.88 71.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.432 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.6 mm -59.13 -50.81 78.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 0.0 109.281 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.7 pt -69.11 -33.8 60.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.564 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.91 -54.68 43.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.437 1.086 . . . . 0.0 109.611 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.994 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.58 -62.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.325 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.529 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.91 -44.08 26.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.4 -10.37 59.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.551 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.62 -37.12 4.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.087 . . . . 0.0 109.295 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.994 ' N ' ' O ' ' A' ' 13' ' ' ILE . 1.1 m-85 -99.49 6.89 45.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.995 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -58.29 -160.18 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.556 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 0.3 OUTLIER -127.52 -162.93 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.299 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.556 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER 88.84 -154.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.569 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.3 ttt85 -40.77 -27.95 0.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.528 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.4 mt -32.59 -34.23 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.127 . . . . 0.0 109.279 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.569 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.33 -33.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.432 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.34 -49.1 70.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.27 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.8 mtmm -63.89 -30.64 71.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.442 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -59.46 -50.99 77.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.3 pt -68.96 -33.73 60.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.566 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.64 -54.83 41.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.585 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.981 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.85 -61.87 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.51 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.56 -42.42 29.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.335 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.15 -7.95 55.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.556 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.58 -37.08 4.06 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.981 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.46 -41.47 7.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.027 0 O-C-N 124.547 1.155 . . . . 0.0 110.981 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.6 mttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 36.3 m-80 -125.43 107.99 11.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.625 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 1.4 mm? 49.65 -171.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ARG . . . . . 0.625 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 0.3 OUTLIER 94.45 61.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.279 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.551 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 87.26 -21.02 0.19 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.451 1.094 . . . . 0.0 110.318 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.4 mt -33.06 -34.61 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.322 179.91 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.551 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.87 -33.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.41 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.461 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.5 -49.61 68.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 110.27 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -64.24 -31.14 72.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.445 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.2 mm -59.2 -50.95 77.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.9 pt -68.68 -33.72 61.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.553 1.158 . . . . 0.0 109.284 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' HIS . . . . . 0.575 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.87 -54.75 42.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.589 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.983 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.89 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.523 ' CD1' ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.56 -42.46 29.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.02 -7.95 55.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -115.66 -37.18 4.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.983 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.44 -41.37 7.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.009 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.539 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.518 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -32.71 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.539 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.2 -34.21 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.507 1.13 . . . . 0.0 110.396 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.403 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.12 -48.67 72.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.518 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.8 mtpt -64.52 -30.96 71.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.419 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.09 -50.75 78.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.21 -33.78 59.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.565 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.91 -54.67 43.44 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.545 1.153 . . . . 0.0 109.569 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.971 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.59 -62.61 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.765 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.86 -44.14 26.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 109.276 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.43 -10.34 59.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.58 -37.1 4.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.971 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.51 6.83 45.78 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.133 . . . . 0.0 110.989 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.46 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.975 0 O-C-N 124.531 1.144 . . . . 0.0 111.033 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.533 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.343 -0.244 . . . . 0.0 110.343 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -32.73 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.533 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.21 -34.17 0.08 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.539 1.15 . . . . 0.0 110.406 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.408 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.4 tmt_? -65.15 -48.65 72.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.293 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' ILE . 5.2 mttt -64.62 -30.87 71.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.416 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.17 -50.7 78.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.19 -33.74 59.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.565 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.94 -54.64 43.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 0.0 109.59 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 1.002 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.61 -62.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.77 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.84 -44.14 26.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -73.49 -10.25 59.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.26 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.61 -37.12 4.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 1.002 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.52 6.83 45.77 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 1.109 . . . . 0.0 111.023 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.473 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.503 1.127 . . . . 0.0 110.998 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.532 ' O ' ' N ' ' A' ' 7' ' ' THR . 12.1 mmt85 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.366 -0.235 . . . . 0.0 110.366 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.517 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -32.99 -35.88 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.532 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.28 -34.36 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.391 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.44 ' CG ' ' N ' ' A' ' 9' ' ' LYS . 18.3 ptt85 -65.02 -48.59 73.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.102 . . . . 0.0 110.273 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.517 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.2 mtmt -64.66 -30.87 71.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.123 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.406 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.22 -50.64 79.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.17 -33.8 60.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 109.336 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.563 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.93 -54.68 43.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.445 1.091 . . . . 0.0 109.576 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.986 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.57 -62.62 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.767 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.85 -44.12 26.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.42 -10.37 59.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.563 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.62 -37.01 4.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.986 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.56 6.87 45.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.962 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.484 1.115 . . . . 0.0 111.023 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.526 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.528 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.72 -36.09 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.526 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.55 -34.21 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.561 1.163 . . . . 0.0 110.417 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.431 ' N ' ' O ' ' A' ' 6' ' ' ILE . 6.0 mtm180 -65.5 -49.27 69.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.259 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.1 mttt -64.52 -30.8 71.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.305 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.406 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.17 -50.72 78.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.261 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.2 pt -69.18 -33.78 60.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.568 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.9 -54.63 43.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.651 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 1.002 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.56 -62.63 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.779 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.87 -44.07 26.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.44 -10.38 59.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.568 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -113.57 -37.07 4.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 109.317 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 1.002 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.54 6.92 45.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.53 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.522 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.78 -36.06 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.53 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.51 -34.22 0.06 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 110.458 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.43 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.49 -49.22 69.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.298 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.522 ' N ' ' O ' ' A' ' 6' ' ' ILE . 14.8 mttp -64.53 -30.85 71.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.419 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.06 -50.74 78.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.1 pt -69.23 -33.74 59.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.566 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.96 -54.63 43.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.601 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.6 -62.57 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.762 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.9 -44.09 26.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.5 mtmt -73.43 -10.4 59.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.566 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.56 -37.09 4.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.301 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.52 6.82 45.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.529 0.958 0 O-C-N 124.534 1.146 . . . . 0.0 110.997 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.511 ' O ' ' N ' ' A' ' 7' ' ' THR . 9.3 mmt85 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.526 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.94 -35.99 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.511 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.72 -34.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 110.411 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 6' ' ' ILE . 6.5 mtm-85 -65.29 -49.14 70.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.319 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.526 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.4 mttp -64.58 -30.87 71.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.6 mm -59.07 -50.68 78.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.3 pt -69.2 -33.79 59.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.558 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.97 -54.61 44.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.603 -179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.58 -62.66 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.761 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.85 -44.09 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.41 -10.43 59.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 109.311 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.558 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.54 -37.09 4.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.5 6.94 45.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 111.037 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 17' ' ' TYR . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.535 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -32.77 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.535 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.12 -34.23 0.07 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 110.416 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.412 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.19 -48.73 72.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 110.284 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -64.54 -30.7 71.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.41 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.35 -50.77 78.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.6 pt -69.13 -33.74 60.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.563 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.64 -54.79 42.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.616 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.964 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.88 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.754 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.6 mm -51.59 -42.43 29.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.08 -7.93 55.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.563 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -115.63 -37.14 4.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.14 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.964 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.44 -41.39 7.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.145 . . . . 0.0 111.005 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.524 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.7 mmt180 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.519 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -33.01 -35.81 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.524 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.37 -34.37 0.09 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 110.363 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 8.9 ttm180 -65.02 -48.62 73.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.298 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.519 ' N ' ' O ' ' A' ' 6' ' ' ILE . 12.8 mtmm -64.65 -30.73 71.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.408 HG13 ' HA ' ' A' ' 7' ' ' THR . 4.0 mm -59.21 -50.66 78.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.4 pt -69.32 -33.74 59.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.544 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -61.03 -57.71 11.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.591 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.994 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -40.91 -62.51 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.612 ' O ' ' N ' ' A' ' 18' ' ' GLY . 12.0 mt -49.56 -51.74 14.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.457 1.098 . . . . 0.0 109.254 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.3 mtmt -66.72 -10.52 47.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.264 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.544 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -111.42 -38.1 5.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.352 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.994 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.8 OUTLIER -97.05 -47.13 5.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 111.017 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.612 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.007 0 O-C-N 124.542 1.151 . . . . 0.0 111.002 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.551 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.83 -34.86 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.551 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.96 -34.08 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 110.408 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.59 -49.26 69.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 110.322 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -64.35 -31.1 72.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.431 HG12 HG22 ' A' ' 6' ' ' ILE . 3.4 mm -58.89 -50.65 78.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.3 pt -69.21 -33.8 59.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.514 ' HB3' ' HA ' ' A' ' 9' ' ' LYS . 0.2 OUTLIER -59.23 -52.97 63.39 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.573 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 1.032 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.64 -66.43 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.658 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.9 mt -46.9 -55.08 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.23 -15.43 24.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.511 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.28 -37.69 5.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 1.032 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.48 13.35 32.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 111.008 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.658 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.023 0 O-C-N 124.48 1.112 . . . . 0.0 111.025 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.586 ' O ' ' N ' ' A' ' 7' ' ' THR . 7.4 mtm180 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.538 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.36 -35.62 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.247 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.586 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.79 -34.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 0.0 110.434 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.443 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.68 -49.55 68.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.271 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.538 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.3 mttm -64.28 -31.11 72.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.292 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.433 HG12 HG22 ' A' ' 6' ' ' ILE . 3.3 mm -58.92 -50.64 78.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.402 HG12 ' O ' ' A' ' 8' ' ' ARG . 43.1 pt -69.19 -33.77 59.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.508 ' HB3' ' HA ' ' A' ' 9' ' ' LYS . 0.2 OUTLIER -59.17 -52.84 63.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.619 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 1.02 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.73 -66.43 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.661 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.9 mt -46.88 -55.2 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.17 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.09 -15.43 23.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.504 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -110.32 -37.67 5.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 1.02 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.8 OUTLIER -98.49 13.43 31.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 111.012 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.661 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.531 1.046 0 O-C-N 124.453 1.096 . . . . 0.0 110.983 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.587 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -31.3 -35.57 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.587 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.45 -33.75 0.05 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.113 . . . . 0.0 110.365 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' ILE . 8.7 ttt-85 -65.4 -49.02 70.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.275 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.537 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.9 mttp -64.09 -31.13 72.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.417 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.7 mm -58.97 -50.79 78.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.0 pt -69.08 -33.84 60.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.502 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.11 -53.03 62.95 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 0.0 109.613 179.956 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 1.017 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.68 -66.39 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.662 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.7 mt -46.89 -55.05 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.39 -15.23 24.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 1.091 . . . . 0.0 109.265 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.502 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -110.44 -37.66 5.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.962 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 1.017 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.45 13.28 32.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.662 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.492 1.12 . . . . 0.0 110.986 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.56 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.8 tpt180 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.545 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.2 mt -32.69 -34.63 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.56 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.82 -34.13 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 110.399 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.45 ' N ' ' O ' ' A' ' 6' ' ' ILE . 14.7 mtm180 -65.51 -49.35 69.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 110.238 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.545 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.3 mttp -64.25 -31.07 72.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.137 . . . . 0.0 109.272 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.417 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -58.89 -50.75 78.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.2 pt -69.11 -33.82 60.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.287 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.509 ' HB3' ' HA ' ' A' ' 9' ' ' LYS . 0.2 OUTLIER -59.24 -52.93 63.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.603 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 1.037 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.69 -66.45 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.657 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.8 mt -46.86 -55.1 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.26 -15.33 23.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.504 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.35 -37.66 5.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 1.037 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.5 13.37 32.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.989 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.657 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.563 1.164 . . . . 0.0 111.007 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.571 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.52 -35.54 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.352 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.571 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.88 -34.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.454 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.3 ttt180 -65.77 -49.62 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.32 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 10.7 mtmt -64.22 -30.83 71.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.435 HG12 HG22 ' A' ' 6' ' ' ILE . 3.4 mm -59.1 -50.81 78.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.3 pt -69.1 -33.76 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.559 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.98 -54.68 43.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.592 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.98 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.56 -62.62 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.755 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.79 -44.21 25.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -73.44 -10.22 59.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.559 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.68 -37.11 4.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.98 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.57 6.91 45.67 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.529 0.943 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.554 ' O ' ' N ' ' A' ' 7' ' ' THR . 2.3 tpt180 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.556 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.1 mt -33.11 -34.38 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.554 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.58 -37.37 0.21 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.354 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.461 ' CG ' ' O ' ' A' ' 5' ' ' ARG . 0.1 OUTLIER -62.69 -44.15 96.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.306 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.556 ' N ' ' O ' ' A' ' 6' ' ' ILE . 16.8 mttt -68.27 -32.09 72.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.9 mm -58.1 -49.61 80.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 47.1 pt -69.63 -34.39 61.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.51 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.1 OUTLIER -59.27 -52.44 65.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.595 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 1.034 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.87 -66.5 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.659 ' O ' ' N ' ' A' ' 18' ' ' GLY . 16.0 mt -46.78 -55.18 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.13 -15.45 23.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.513 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.26 -37.65 5.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 179.944 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 1.034 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.48 13.49 31.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.971 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.659 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.969 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.555 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.326 -0.249 . . . . 0.0 110.326 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.532 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.1 mt -33.02 -34.29 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.555 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.37 -33.84 0.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.404 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.437 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.7 tmt_? -65.34 -49.13 70.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 110.315 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.532 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.7 mttt -63.87 -30.67 71.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.407 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -59.46 -51.01 77.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.2 pt -68.99 -33.67 60.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.558 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.66 -54.78 42.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.644 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.979 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.87 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.76 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.51 -42.55 29.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.282 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.04 -7.91 55.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.324 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.558 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.67 -37.13 4.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.289 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.979 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.47 -41.42 7.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 111.03 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.456 1.097 . . . . 0.0 110.993 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.546 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.541 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.93 -34.63 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.546 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.84 -34.13 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.453 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.74 -49.48 68.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 110.288 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.541 ' N ' ' O ' ' A' ' 6' ' ' ILE . 5.5 mttp -64.24 -30.6 71.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.411 HG12 HG22 ' A' ' 6' ' ' ILE . 3.7 mm -59.21 -50.79 78.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.5 pt -69.18 -33.83 60.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.096 . . . . 0.0 109.304 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.542 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -61.01 -57.85 10.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.564 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -40.81 -62.53 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.607 ' O ' ' N ' ' A' ' 18' ' ' GLY . 11.4 mt -49.53 -51.57 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -67.0 -10.29 48.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.542 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -111.64 -38.11 4.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -97.08 -46.95 5.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 111.035 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.607 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.576 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.44 -35.51 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.576 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.85 -34.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 0.0 110.396 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.449 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.6 OUTLIER -65.79 -49.6 67.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.157 . . . . 0.0 110.285 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.537 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.8 mttp -64.23 -30.62 71.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.426 HG12 HG22 ' A' ' 6' ' ' ILE . 3.5 mm -59.35 -50.95 78.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.0 pt -68.97 -33.68 60.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.564 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.74 -54.76 42.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.595 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.971 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.83 -61.86 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.785 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -51.61 -42.48 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.25 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt -76.11 -7.8 55.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.153 . . . . 0.0 109.334 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.564 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.76 -37.25 3.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.971 ' N ' ' O ' ' A' ' 13' ' ' ILE . 1.1 m-85 -99.43 -41.23 7.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 111.008 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 111.001 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.56 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.545 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.1 mt -33.0 -34.4 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.112 . . . . 0.0 109.275 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.56 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.75 -34.2 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.412 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.446 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.1 mpt_? -65.42 -49.39 69.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 110.325 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.545 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.4 OUTLIER -64.11 -30.88 71.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.407 HG12 HG22 ' A' ' 6' ' ' ILE . 3.6 mm -59.13 -50.81 78.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 0.0 109.281 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.7 pt -69.11 -33.8 60.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.551 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.91 -54.68 43.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.437 1.086 . . . . 0.0 109.611 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.994 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.58 -62.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.325 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.774 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.91 -44.08 26.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.4 -10.37 59.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.551 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.62 -37.12 4.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.087 . . . . 0.0 109.295 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.994 ' N ' ' O ' ' A' ' 13' ' ' ILE . 1.1 m-85 -99.49 6.89 45.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.995 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.569 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.3 ttt85 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.528 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.4 mt -32.59 -34.23 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.127 . . . . 0.0 109.279 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.569 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.33 -33.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.432 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.34 -49.1 70.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.27 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.8 mtmm -63.89 -30.64 71.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.416 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -59.46 -50.99 77.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.3 pt -68.96 -33.73 60.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.556 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.64 -54.83 41.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.585 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.981 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.85 -61.87 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.788 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.56 -42.42 29.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.335 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.15 -7.95 55.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.556 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.58 -37.08 4.06 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.981 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.46 -41.47 7.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.027 0 O-C-N 124.547 1.155 . . . . 0.0 110.981 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.551 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.4 mt -33.06 -34.61 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.322 179.91 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.551 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.87 -33.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.41 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.461 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.5 -49.61 68.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 110.27 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.662 ' NZ ' ' CD2' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -64.24 -31.14 72.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.415 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.2 mm -59.2 -50.95 77.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ILE . . . . . 0.447 HD11 ' HE ' ' A' ' 8' ' ' ARG . 43.9 pt -68.68 -33.72 61.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.553 1.158 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' HIS . . . . . 0.662 ' CD2' ' NZ ' ' A' ' 9' ' ' LYS . 0.2 OUTLIER -59.87 -54.75 42.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.589 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.983 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.89 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.77 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.56 -42.46 29.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.02 -7.95 55.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -115.66 -37.18 4.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.983 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.44 -41.37 7.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.009 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.717 ' HB3' HD22 ' A' ' 3' ' ' LEU . 26.5 m120 -53.93 -178.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.717 HD22 ' HB3' ' A' ' 2' ' ' ASN . 2.2 mm? 48.09 70.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 109.297 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.448 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 4.7 ptt-85 -69.73 65.45 0.21 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 110.332 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.539 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.4 OUTLIER 80.76 -2.59 1.84 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 0.0 110.315 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.518 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -32.71 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.539 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.2 -34.21 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.507 1.13 . . . . 0.0 110.396 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.403 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.12 -48.67 72.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.518 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.8 mtpt -64.52 -30.96 71.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.419 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.09 -50.75 78.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.21 -33.78 59.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.565 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.91 -54.67 43.44 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.545 1.153 . . . . 0.0 109.569 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.971 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.59 -62.61 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.765 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.86 -44.14 26.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 109.276 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.43 -10.34 59.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.58 -37.1 4.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.971 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.51 6.83 45.78 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.133 . . . . 0.0 110.989 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.46 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.975 0 O-C-N 124.531 1.144 . . . . 0.0 111.033 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 7.2 mmtt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.406 ' O ' HD12 ' A' ' 6' ' ' ILE . 50.3 t30 59.73 168.48 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -154.83 51.43 0.62 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.13 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.451 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 4.2 ttp-105 -96.39 72.07 2.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.533 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.5 OUTLIER 81.35 -2.26 1.69 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 110.343 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -32.73 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.533 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.21 -34.17 0.08 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.539 1.15 . . . . 0.0 110.406 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.408 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.4 tmt_? -65.15 -48.65 72.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.293 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' ILE . 5.2 mttt -64.62 -30.87 71.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.416 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.17 -50.7 78.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.19 -33.74 59.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.565 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.94 -54.64 43.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 0.0 109.59 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 1.002 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.61 -62.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.77 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.84 -44.14 26.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -73.49 -10.25 59.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.26 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.61 -37.12 4.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 1.002 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.52 6.83 45.77 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 1.109 . . . . 0.0 111.023 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.473 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.503 1.127 . . . . 0.0 110.998 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.4 tttm . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.0 t30 -97.68 30.89 2.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -163.84 41.84 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 109.315 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -103.33 80.48 1.83 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 110.299 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.532 ' O ' ' N ' ' A' ' 7' ' ' THR . 12.1 mmt85 75.25 0.81 3.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.159 . . . . 0.0 110.366 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.517 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -32.99 -35.88 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.532 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.28 -34.36 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.391 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.44 ' CG ' ' N ' ' A' ' 9' ' ' LYS . 18.3 ptt85 -65.02 -48.59 73.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.102 . . . . 0.0 110.273 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.517 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.2 mtmt -64.66 -30.87 71.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.123 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.406 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.22 -50.64 79.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.17 -33.8 60.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 109.336 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.563 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.93 -54.68 43.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.445 1.091 . . . . 0.0 109.576 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.986 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.57 -62.62 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.767 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.85 -44.12 26.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.42 -10.37 59.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.563 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.62 -37.01 4.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.986 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.56 6.87 45.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.962 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.484 1.115 . . . . 0.0 111.023 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 65.99 -80.82 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 0.0 109.365 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 74.91 41.56 0.31 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.448 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 1.4 tpm_? -95.17 74.53 3.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.273 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.526 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 79.75 -2.94 2.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.528 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.72 -36.09 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.526 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.55 -34.21 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.561 1.163 . . . . 0.0 110.417 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.431 ' N ' ' O ' ' A' ' 6' ' ' ILE . 6.0 mtm180 -65.5 -49.27 69.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.259 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.1 mttt -64.52 -30.8 71.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.305 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.406 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.17 -50.72 78.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.261 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.2 pt -69.18 -33.78 60.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.568 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.9 -54.63 43.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.651 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 1.002 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.56 -62.63 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.779 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.87 -44.07 26.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.44 -10.38 59.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.568 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -113.57 -37.07 4.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 109.317 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 1.002 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.54 6.92 45.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.3 mttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.482 ' O ' HD12 ' A' ' 6' ' ' ILE . 0.9 OUTLIER 62.28 119.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -149.57 52.38 0.94 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.478 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -88.13 69.34 9.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.31 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.53 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER 82.0 -2.95 1.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.342 -179.943 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.522 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.78 -36.06 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.53 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.51 -34.22 0.06 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 110.458 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.43 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.49 -49.22 69.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.298 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.522 ' N ' ' O ' ' A' ' 6' ' ' ILE . 14.8 mttp -64.53 -30.85 71.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.419 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.06 -50.74 78.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.1 pt -69.23 -33.74 59.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.566 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.96 -54.63 43.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.601 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.6 -62.57 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.762 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.9 -44.09 26.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.5 mtmt -73.43 -10.4 59.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.566 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.56 -37.09 4.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.301 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.52 6.82 45.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.529 0.958 0 O-C-N 124.534 1.146 . . . . 0.0 110.997 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -120.19 -58.96 1.83 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 109.323 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.5 HD13 ' HB ' ' A' ' 6' ' ' ILE . 0.2 OUTLIER -143.75 52.4 1.32 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.272 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.94 69.42 2.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 110.313 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.511 ' O ' ' N ' ' A' ' 7' ' ' THR . 9.3 mmt85 75.49 0.53 3.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.285 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.526 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.94 -35.99 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.511 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.72 -34.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 110.411 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 6' ' ' ILE . 6.5 mtm-85 -65.29 -49.14 70.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.319 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.526 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.4 mttp -64.58 -30.87 71.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.6 mm -59.07 -50.68 78.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.3 pt -69.2 -33.79 59.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.558 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.97 -54.61 44.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.603 -179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.58 -62.66 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.761 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.85 -44.09 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.41 -10.43 59.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 109.311 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.558 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.54 -37.09 4.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.5 6.94 45.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 111.037 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 17' ' ' TYR . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.2 mptt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.558 ' O ' HD12 ' A' ' 6' ' ' ILE . 43.7 t30 61.95 124.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 109.307 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.428 HD13 ' HA ' ' A' ' 3' ' ' LEU . 1.9 mm? -124.44 53.87 1.41 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.329 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.437 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 11.1 ptt85 -81.47 66.71 7.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 110.296 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.535 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 79.79 -2.44 2.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.287 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.558 HD12 ' O ' ' A' ' 2' ' ' ASN . 2.8 mt -32.77 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.535 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.12 -34.23 0.07 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 110.416 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.412 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.19 -48.73 72.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 110.284 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -64.54 -30.7 71.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.41 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.35 -50.77 78.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.6 pt -69.13 -33.74 60.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.563 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.64 -54.79 42.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.616 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.964 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.88 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.754 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.59 -42.43 29.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.08 -7.93 55.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.563 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -115.63 -37.14 4.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.14 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.964 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.44 -41.39 7.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.145 . . . . 0.0 111.005 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.3 mtmp? . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 7.8 p-10 -102.04 84.6 2.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 109.294 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.1 mm? 42.01 41.53 2.0 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.284 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -102.33 77.49 1.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 110.342 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.524 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.7 mmt180 74.53 1.42 3.83 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.553 1.158 . . . . 0.0 110.276 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.519 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -33.01 -35.81 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.524 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.37 -34.37 0.09 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 110.363 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 8.9 ttm180 -65.02 -48.62 73.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.298 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.519 ' N ' ' O ' ' A' ' 6' ' ' ILE . 12.8 mtmm -64.65 -30.73 71.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.408 HG13 ' HA ' ' A' ' 7' ' ' THR . 4.0 mm -59.21 -50.66 78.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.4 pt -69.32 -33.74 59.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.544 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -61.03 -57.71 11.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.591 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.994 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -40.91 -62.51 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.612 ' O ' ' N ' ' A' ' 18' ' ' GLY . 12.0 mt -49.56 -51.74 14.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.457 1.098 . . . . 0.0 109.254 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.3 mtmt -66.72 -10.52 47.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.264 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.544 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -111.42 -38.1 5.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.352 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.994 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.8 OUTLIER -97.05 -47.13 5.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 111.017 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.612 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.007 0 O-C-N 124.542 1.151 . . . . 0.0 111.002 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -69.49 -174.7 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.269 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.614 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 0.7 OUTLIER 69.38 -167.65 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.219 179.945 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.614 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 14.1 ttm180 94.68 59.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.551 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 88.45 -21.01 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 110.312 -179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.552 HD12 ' H ' ' A' ' 3' ' ' LEU . 3.6 mt -32.83 -34.86 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.551 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.96 -34.08 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 110.408 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.59 -49.26 69.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 110.322 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -64.35 -31.1 72.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.431 HG12 HG22 ' A' ' 6' ' ' ILE . 3.4 mm -58.89 -50.65 78.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.3 pt -69.21 -33.8 59.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.514 ' HB3' ' HA ' ' A' ' 9' ' ' LYS . 0.2 OUTLIER -59.23 -52.97 63.39 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.573 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 1.032 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.64 -66.43 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.658 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.9 mt -46.9 -55.08 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.23 -15.43 24.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.511 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.28 -37.69 5.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 1.032 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.48 13.35 32.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 111.008 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.658 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.023 0 O-C-N 124.48 1.112 . . . . 0.0 111.025 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 12.4 tttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -143.89 -61.68 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.465 HD22 ' HA ' ' A' ' 3' ' ' LEU . 0.2 OUTLIER -168.49 39.03 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.32 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.446 ' C ' ' N ' ' A' ' 6' ' ' ILE . 4.9 ttt180 -60.02 -147.63 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.271 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.586 ' O ' ' N ' ' A' ' 7' ' ' THR . 7.4 mtm180 -44.74 -22.92 0.1 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.538 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.36 -35.62 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.247 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.586 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.79 -34.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 0.0 110.434 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.443 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.68 -49.55 68.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.271 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.538 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.3 mttm -64.28 -31.11 72.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.292 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.433 HG12 HG22 ' A' ' 6' ' ' ILE . 3.3 mm -58.92 -50.64 78.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.402 HG12 ' O ' ' A' ' 8' ' ' ARG . 43.1 pt -69.19 -33.77 59.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.508 ' HB3' ' HA ' ' A' ' 9' ' ' LYS . 0.2 OUTLIER -59.17 -52.84 63.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.619 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 1.02 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.73 -66.43 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.661 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.9 mt -46.88 -55.2 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.17 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.09 -15.43 23.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.504 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -110.32 -37.67 5.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 1.02 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.8 OUTLIER -98.49 13.43 31.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 111.012 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.661 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.531 1.046 0 O-C-N 124.453 1.096 . . . . 0.0 110.983 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 2' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.401 ' C ' ' O ' ' A' ' 1' ' ' LYS . 4.1 m-80 40.64 85.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.258 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.409 ' O ' ' O ' ' A' ' 4' ' ' ARG . 0.2 OUTLIER -134.1 36.72 3.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.296 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.447 ' C ' ' N ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -59.96 -147.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.295 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.587 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER -45.01 -22.64 0.1 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -31.3 -35.57 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.587 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.45 -33.75 0.05 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.113 . . . . 0.0 110.365 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' ILE . 8.7 ttt-85 -65.4 -49.02 70.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.275 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.537 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.9 mttp -64.09 -31.13 72.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.417 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.7 mm -58.97 -50.79 78.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.0 pt -69.08 -33.84 60.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.502 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.11 -53.03 62.95 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 0.0 109.613 179.956 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 1.017 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.68 -66.39 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.662 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.7 mt -46.89 -55.05 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.39 -15.23 24.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 1.091 . . . . 0.0 109.265 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.502 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -110.44 -37.66 5.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.962 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 1.017 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.45 13.28 32.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.662 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.492 1.12 . . . . 0.0 110.986 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 10.2 m-20 -116.79 -61.96 1.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.608 ' HA ' HD12 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -167.27 31.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.123 . . . . 0.0 109.31 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.405 ' C ' ' N ' ' A' ' 6' ' ' ILE . 7.9 mtp180 -100.82 -96.62 0.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.56 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.8 tpt180 -45.85 -24.32 0.38 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.56 1.162 . . . . 0.0 110.323 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.608 HD12 ' HA ' ' A' ' 3' ' ' LEU . 3.2 mt -32.69 -34.63 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.56 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.82 -34.13 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 110.399 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.45 ' N ' ' O ' ' A' ' 6' ' ' ILE . 14.7 mtm180 -65.51 -49.35 69.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 110.238 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.545 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.3 mttp -64.25 -31.07 72.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.137 . . . . 0.0 109.272 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.417 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -58.89 -50.75 78.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.2 pt -69.11 -33.82 60.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.287 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.509 ' HB3' ' HA ' ' A' ' 9' ' ' LYS . 0.2 OUTLIER -59.24 -52.93 63.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.603 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 1.037 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.69 -66.45 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.657 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.8 mt -46.86 -55.1 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.26 -15.33 23.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.504 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.35 -37.66 5.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 1.037 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.5 13.37 32.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.989 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.657 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.563 1.164 . . . . 0.0 111.007 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.562 ' H3 ' HG12 ' A' ' 6' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.5 t30 -160.61 54.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.112 . . . . 0.0 109.283 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.441 HD22 HD12 ' A' ' 6' ' ' ILE . 3.7 mm? 44.53 32.61 0.77 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.506 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 1.9 ttp180 -122.01 27.07 8.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 110.24 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.571 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 157.63 -22.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.306 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.562 HG12 ' H3 ' ' A' ' 1' ' ' LYS . 3.7 mt -31.52 -35.54 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.352 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.571 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.88 -34.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.454 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.3 ttt180 -65.77 -49.62 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.32 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 10.7 mtmt -64.22 -30.83 71.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.435 HG12 HG22 ' A' ' 6' ' ' ILE . 3.4 mm -59.1 -50.81 78.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.3 pt -69.1 -33.76 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.559 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.98 -54.68 43.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.592 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.98 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.56 -62.62 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.755 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.79 -44.21 25.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -73.44 -10.22 59.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.559 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.68 -37.11 4.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.98 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.57 6.91 45.67 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.529 0.943 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -161.59 -175.52 4.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.608 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 0.7 OUTLIER 49.06 -171.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.608 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 1.1 tpm_? 93.93 60.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 110.351 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.557 ' CB ' ' O ' ' A' ' 4' ' ' ARG . 2.3 tpt180 88.23 -19.3 0.22 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 110.262 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.556 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.1 mt -33.11 -34.38 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.554 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.58 -37.37 0.21 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.354 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.461 ' CG ' ' O ' ' A' ' 5' ' ' ARG . 0.1 OUTLIER -62.69 -44.15 96.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.306 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.556 ' N ' ' O ' ' A' ' 6' ' ' ILE . 16.8 mttt -68.27 -32.09 72.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.9 mm -58.1 -49.61 80.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 47.1 pt -69.63 -34.39 61.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.51 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.1 OUTLIER -59.27 -52.44 65.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.595 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 1.034 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.87 -66.5 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.659 ' O ' ' N ' ' A' ' 18' ' ' GLY . 16.0 mt -46.78 -55.18 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.13 -15.45 23.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.513 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.26 -37.65 5.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 179.944 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 1.034 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.48 13.49 31.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.971 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.659 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.969 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -122.17 -43.09 2.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.11 . . . . 0.0 109.336 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.525 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 1.9 mm? 49.42 -177.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.35 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.544 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 0.9 OUTLIER 87.01 84.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 110.339 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.555 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER 87.83 -24.53 0.1 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 110.326 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.532 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.1 mt -33.02 -34.29 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.555 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.37 -33.84 0.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.404 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.437 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.7 tmt_? -65.34 -49.13 70.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 110.315 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.532 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.7 mttt -63.87 -30.67 71.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.407 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -59.46 -51.01 77.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.2 pt -68.99 -33.67 60.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.558 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.66 -54.78 42.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.644 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.979 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.87 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.76 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.51 -42.55 29.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.282 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.04 -7.91 55.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.324 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.558 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.67 -37.13 4.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.289 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.979 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.47 -41.42 7.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 111.03 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.456 1.097 . . . . 0.0 110.993 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.558 ' HB2' HD11 ' A' ' 10' ' ' ILE . 5.7 mmpt? . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.408 ' O ' HD12 ' A' ' 6' ' ' ILE . 38.3 t30 -57.44 167.82 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.626 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 0.2 OUTLIER -86.79 -156.24 0.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.626 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 0.7 OUTLIER 95.21 38.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 110.333 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.546 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 87.44 -23.11 0.13 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.105 . . . . 0.0 110.293 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.541 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.93 -34.63 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.546 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.84 -34.13 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.453 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.74 -49.48 68.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 110.288 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.541 ' N ' ' O ' ' A' ' 6' ' ' ILE . 5.5 mttp -64.24 -30.6 71.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.558 HD11 ' HB2' ' A' ' 1' ' ' LYS . 3.7 mm -59.21 -50.79 78.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.5 pt -69.18 -33.83 60.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.096 . . . . 0.0 109.304 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.542 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -61.01 -57.85 10.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.564 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -40.81 -62.53 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.607 ' O ' ' N ' ' A' ' 18' ' ' GLY . 11.4 mt -49.53 -51.57 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -67.0 -10.29 48.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.542 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -111.64 -38.11 4.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -97.08 -46.95 5.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 111.035 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.607 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 11.3 m120 -148.56 -68.13 0.23 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.408 ' O ' ' O ' ' A' ' 4' ' ' ARG . 0.1 OUTLIER -166.33 36.03 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.444 ' C ' ' N ' ' A' ' 6' ' ' ILE . 7.9 mtm180 -59.96 -147.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.269 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.576 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.7 OUTLIER -44.43 -23.08 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 110.292 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.44 -35.51 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.576 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.85 -34.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 0.0 110.396 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.449 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.6 OUTLIER -65.79 -49.6 67.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.157 . . . . 0.0 110.285 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.537 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.8 mttp -64.23 -30.62 71.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.426 HG12 HG22 ' A' ' 6' ' ' ILE . 3.5 mm -59.35 -50.95 78.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.0 pt -68.97 -33.68 60.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.564 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.74 -54.76 42.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.595 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.971 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.83 -61.86 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.785 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -51.61 -42.48 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.25 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt -76.11 -7.8 55.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.153 . . . . 0.0 109.334 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.564 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.76 -37.25 3.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.971 ' N ' ' O ' ' A' ' 13' ' ' ILE . 1.1 m-85 -99.43 -41.23 7.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 111.008 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 111.001 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 3.3 mtpt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.3 t30 62.72 167.16 0.12 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.776 HD22 HD12 ' A' ' 6' ' ' ILE . 1.2 mm? -101.0 46.26 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.548 ' CG ' ' N ' ' A' ' 5' ' ' ARG . 2.0 ttt180 -100.5 -97.48 0.25 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.27 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.56 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER -45.52 -24.96 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.776 HD12 HD22 ' A' ' 3' ' ' LEU . 3.1 mt -33.0 -34.4 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.112 . . . . 0.0 109.275 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.56 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.75 -34.2 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.412 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.446 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.1 mpt_? -65.42 -49.39 69.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 110.325 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.545 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.4 OUTLIER -64.11 -30.88 71.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.407 HG12 HG22 ' A' ' 6' ' ' ILE . 3.6 mm -59.13 -50.81 78.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 0.0 109.281 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.7 pt -69.11 -33.8 60.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.551 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.91 -54.68 43.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.437 1.086 . . . . 0.0 109.611 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.994 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.58 -62.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.325 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.774 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.91 -44.08 26.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.4 -10.37 59.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.551 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.62 -37.12 4.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.087 . . . . 0.0 109.295 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.994 ' N ' ' O ' ' A' ' 13' ' ' ILE . 1.1 m-85 -99.49 6.89 45.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.995 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -58.29 -160.18 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.556 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 0.3 OUTLIER -127.52 -162.93 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.299 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.556 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER 88.84 -154.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.569 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.3 ttt85 -40.77 -27.95 0.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.528 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.4 mt -32.59 -34.23 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.127 . . . . 0.0 109.279 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.569 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.33 -33.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.432 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.34 -49.1 70.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.27 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.8 mtmm -63.89 -30.64 71.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.416 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -59.46 -50.99 77.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.3 pt -68.96 -33.73 60.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.556 ' O ' ' N ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER -59.64 -54.83 41.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.585 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.981 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.85 -61.87 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.788 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.56 -42.42 29.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.335 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.15 -7.95 55.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.556 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.58 -37.08 4.06 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.981 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.46 -41.47 7.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.027 0 O-C-N 124.547 1.155 . . . . 0.0 110.981 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.6 mttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 36.3 m-80 -125.43 107.99 11.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.625 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 1.4 mm? 49.65 -171.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ARG . . . . . 0.625 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 0.3 OUTLIER 94.45 61.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.279 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.551 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 87.26 -21.02 0.19 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.451 1.094 . . . . 0.0 110.318 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.4 mt -33.06 -34.61 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.322 179.91 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.551 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.87 -33.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.41 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.461 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.5 -49.61 68.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 110.27 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.662 ' NZ ' ' CD2' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -64.24 -31.14 72.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.415 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.2 mm -59.2 -50.95 77.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ILE . . . . . 0.447 HD11 ' HE ' ' A' ' 8' ' ' ARG . 43.9 pt -68.68 -33.72 61.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.553 1.158 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' HIS . . . . . 0.662 ' CD2' ' NZ ' ' A' ' 9' ' ' LYS . 0.2 OUTLIER -59.87 -54.75 42.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.589 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.983 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.89 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.77 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.56 -42.46 29.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.02 -7.95 55.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -115.66 -37.18 4.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.983 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.44 -41.37 7.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.009 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.539 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.518 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -32.71 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.539 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.2 -34.21 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.507 1.13 . . . . 0.0 110.396 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.403 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.12 -48.67 72.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.518 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.8 mtpt -64.52 -30.96 71.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.419 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.09 -50.75 78.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.21 -33.78 59.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.573 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.91 -54.67 43.44 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.545 1.153 . . . . 0.0 109.569 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.971 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.59 -62.61 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.765 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.86 -44.14 26.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 109.276 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.43 -10.34 59.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.58 -37.1 4.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.971 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.51 6.83 45.78 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.133 . . . . 0.0 110.989 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.46 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.975 0 O-C-N 124.531 1.144 . . . . 0.0 111.033 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.533 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.343 -0.244 . . . . 0.0 110.343 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -32.73 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.533 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.21 -34.17 0.08 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.539 1.15 . . . . 0.0 110.406 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.408 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.4 tmt_? -65.15 -48.65 72.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.293 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' ILE . 5.2 mttt -64.62 -30.87 71.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.416 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.17 -50.7 78.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.19 -33.74 59.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.575 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.94 -54.64 43.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 0.0 109.59 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 1.002 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.61 -62.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.77 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.84 -44.14 26.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -73.49 -10.25 59.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.26 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.61 -37.12 4.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 1.002 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.52 6.83 45.77 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 1.109 . . . . 0.0 111.023 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.473 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.503 1.127 . . . . 0.0 110.998 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.532 ' O ' ' N ' ' A' ' 7' ' ' THR . 12.1 mmt85 . . . . . 0 N--CA 1.453 -0.302 0 N-CA-C 110.366 -0.235 . . . . 0.0 110.366 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.517 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -32.99 -35.88 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.532 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.28 -34.36 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.391 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.44 ' CG ' ' N ' ' A' ' 9' ' ' LYS . 18.3 ptt85 -65.02 -48.59 73.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.102 . . . . 0.0 110.273 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.517 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.2 mtmt -64.66 -30.87 71.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.123 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.406 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.22 -50.64 79.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.17 -33.8 60.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 109.336 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.573 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.93 -54.68 43.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.445 1.091 . . . . 0.0 109.576 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.986 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.57 -62.62 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.767 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.85 -44.12 26.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.42 -10.37 59.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.563 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.62 -37.01 4.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.986 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.56 6.87 45.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.962 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.484 1.115 . . . . 0.0 111.023 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.526 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.528 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.72 -36.09 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.526 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.55 -34.21 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.561 1.163 . . . . 0.0 110.417 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.431 ' N ' ' O ' ' A' ' 6' ' ' ILE . 6.0 mtm180 -65.5 -49.27 69.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.259 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.1 mttt -64.52 -30.8 71.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.305 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.406 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.17 -50.72 78.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.261 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.2 pt -69.18 -33.78 60.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.575 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.9 -54.63 43.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.651 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 1.002 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.56 -62.63 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.779 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.87 -44.07 26.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.44 -10.38 59.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.568 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -113.57 -37.07 4.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 109.317 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 1.002 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.54 6.92 45.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.53 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.342 -0.244 . . . . 0.0 110.342 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.522 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.78 -36.06 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.53 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.51 -34.22 0.06 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 110.458 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.43 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.49 -49.22 69.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.298 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.522 ' N ' ' O ' ' A' ' 6' ' ' ILE . 14.8 mttp -64.53 -30.85 71.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.419 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.06 -50.74 78.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.1 pt -69.23 -33.74 59.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.577 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.96 -54.63 43.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.601 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.6 -62.57 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.762 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.9 -44.09 26.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.5 mtmt -73.43 -10.4 59.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.566 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.56 -37.09 4.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.301 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.52 6.82 45.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.529 0.958 0 O-C-N 124.534 1.146 . . . . 0.0 110.997 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.511 ' O ' ' N ' ' A' ' 7' ' ' THR . 9.3 mmt85 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.526 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.94 -35.99 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.511 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.72 -34.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 110.411 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 6' ' ' ILE . 6.5 mtm-85 -65.29 -49.14 70.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.319 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.526 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.4 mttp -64.58 -30.87 71.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.6 mm -59.07 -50.68 78.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.3 pt -69.2 -33.79 59.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.568 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.97 -54.61 44.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.603 -179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.58 -62.66 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.761 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.85 -44.09 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.41 -10.43 59.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 109.311 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.558 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.54 -37.09 4.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.5 6.94 45.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 111.037 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 17' ' ' TYR . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.535 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -32.77 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.535 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.12 -34.23 0.07 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 110.416 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.412 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.19 -48.73 72.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 110.284 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -64.54 -30.7 71.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.41 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.35 -50.77 78.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.6 pt -69.13 -33.74 60.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.564 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.64 -54.79 42.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.616 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.964 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.88 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.754 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.6 mm -51.59 -42.43 29.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.08 -7.93 55.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.563 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -115.63 -37.14 4.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.14 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.964 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.44 -41.39 7.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.145 . . . . 0.0 111.005 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.524 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.7 mmt180 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.519 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -33.01 -35.81 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.524 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.37 -34.37 0.09 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 110.363 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 8.9 ttm180 -65.02 -48.62 73.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.298 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.519 ' N ' ' O ' ' A' ' 6' ' ' ILE . 12.8 mtmm -64.65 -30.73 71.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.408 HG13 ' HA ' ' A' ' 7' ' ' THR . 4.0 mm -59.21 -50.66 78.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.4 pt -69.32 -33.74 59.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.547 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -61.03 -57.71 11.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.591 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.994 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -40.91 -62.51 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.612 ' O ' ' N ' ' A' ' 18' ' ' GLY . 12.0 mt -49.56 -51.74 14.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.457 1.098 . . . . 0.0 109.254 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.3 mtmt -66.72 -10.52 47.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.264 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.544 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -111.42 -38.1 5.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.352 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.994 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.8 OUTLIER -97.05 -47.13 5.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 111.017 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.612 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.007 0 O-C-N 124.542 1.151 . . . . 0.0 111.002 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.551 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.83 -34.86 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.551 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.96 -34.08 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 110.408 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.59 -49.26 69.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 110.322 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -64.35 -31.1 72.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.431 HG12 HG22 ' A' ' 6' ' ' ILE . 3.4 mm -58.89 -50.65 78.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.3 pt -69.21 -33.8 59.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.582 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.23 -52.97 63.39 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.573 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 1.032 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.64 -66.43 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.658 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.9 mt -46.9 -55.08 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.23 -15.43 24.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.511 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.28 -37.69 5.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 1.032 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.48 13.35 32.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 111.008 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.658 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.023 0 O-C-N 124.48 1.112 . . . . 0.0 111.025 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.586 ' O ' ' N ' ' A' ' 7' ' ' THR . 7.4 mtm180 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.538 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.36 -35.62 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.247 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.586 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.79 -34.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 0.0 110.434 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.443 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.68 -49.55 68.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.271 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.538 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.3 mttm -64.28 -31.11 72.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.292 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.433 HG12 HG22 ' A' ' 6' ' ' ILE . 3.3 mm -58.92 -50.64 78.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.402 HG12 ' O ' ' A' ' 8' ' ' ARG . 43.1 pt -69.19 -33.77 59.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.568 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.17 -52.84 63.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.619 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 1.02 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.73 -66.43 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.661 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.9 mt -46.88 -55.2 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.17 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.09 -15.43 23.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.504 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -110.32 -37.67 5.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 1.02 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.8 OUTLIER -98.49 13.43 31.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 111.012 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.661 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.531 1.046 0 O-C-N 124.453 1.096 . . . . 0.0 110.983 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.587 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 110.28 -0.267 . . . . 0.0 110.28 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -31.3 -35.57 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.587 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.45 -33.75 0.05 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.113 . . . . 0.0 110.365 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' ILE . 8.7 ttt-85 -65.4 -49.02 70.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.275 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.537 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.9 mttp -64.09 -31.13 72.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.417 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.7 mm -58.97 -50.79 78.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.0 pt -69.08 -33.84 60.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.581 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.11 -53.03 62.95 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 0.0 109.613 179.956 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 1.017 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.68 -66.39 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.662 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.7 mt -46.89 -55.05 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.39 -15.23 24.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 1.091 . . . . 0.0 109.265 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.502 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -110.44 -37.66 5.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.962 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 1.017 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.45 13.28 32.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.662 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.492 1.12 . . . . 0.0 110.986 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.56 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.8 tpt180 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.545 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.2 mt -32.69 -34.63 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.56 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.82 -34.13 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 110.399 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.45 ' N ' ' O ' ' A' ' 6' ' ' ILE . 14.7 mtm180 -65.51 -49.35 69.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 110.238 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.545 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.3 mttp -64.25 -31.07 72.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.137 . . . . 0.0 109.272 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.417 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -58.89 -50.75 78.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.2 pt -69.11 -33.82 60.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.287 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.57 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.24 -52.93 63.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.603 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 1.037 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.69 -66.45 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.657 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.8 mt -46.86 -55.1 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.26 -15.33 23.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.504 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.35 -37.66 5.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 1.037 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.5 13.37 32.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.989 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.657 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.563 1.164 . . . . 0.0 111.007 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.571 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.52 -35.54 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.352 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.571 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.88 -34.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.454 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.3 ttt180 -65.77 -49.62 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.32 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 10.7 mtmt -64.22 -30.83 71.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.435 HG12 HG22 ' A' ' 6' ' ' ILE . 3.4 mm -59.1 -50.81 78.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.3 pt -69.1 -33.76 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.565 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.98 -54.68 43.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.592 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.98 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.56 -62.62 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.755 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.79 -44.21 25.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -73.44 -10.22 59.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.559 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.68 -37.11 4.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.98 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.57 6.91 45.67 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.529 0.943 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.554 ' O ' ' N ' ' A' ' 7' ' ' THR . 2.3 tpt180 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.556 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.1 mt -33.11 -34.38 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.554 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.58 -37.37 0.21 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.354 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.461 ' CG ' ' O ' ' A' ' 5' ' ' ARG . 0.1 OUTLIER -62.69 -44.15 96.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.306 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.556 ' N ' ' O ' ' A' ' 6' ' ' ILE . 16.8 mttt -68.27 -32.09 72.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.9 mm -58.1 -49.61 80.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 47.1 pt -69.63 -34.39 61.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.567 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.27 -52.44 65.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.595 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 1.034 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.87 -66.5 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.659 ' O ' ' N ' ' A' ' 18' ' ' GLY . 16.0 mt -46.78 -55.18 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.13 -15.45 23.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.513 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.26 -37.65 5.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 179.944 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 1.034 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.48 13.49 31.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.971 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.659 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.969 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.555 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.326 -0.249 . . . . 0.0 110.326 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.532 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.1 mt -33.02 -34.29 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.555 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.37 -33.84 0.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.404 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.437 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.7 tmt_? -65.34 -49.13 70.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 110.315 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.532 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.7 mttt -63.87 -30.67 71.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.407 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -59.46 -51.01 77.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.2 pt -68.99 -33.67 60.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.577 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.66 -54.78 42.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.644 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.979 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.87 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.76 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.51 -42.55 29.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.282 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.04 -7.91 55.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.324 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.558 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.67 -37.13 4.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.289 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.979 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.47 -41.42 7.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 111.03 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.456 1.097 . . . . 0.0 110.993 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.546 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.293 -0.262 . . . . 0.0 110.293 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.541 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.93 -34.63 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.546 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.84 -34.13 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.453 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.74 -49.48 68.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 110.288 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.541 ' N ' ' O ' ' A' ' 6' ' ' ILE . 5.5 mttp -64.24 -30.6 71.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.411 HG12 HG22 ' A' ' 6' ' ' ILE . 3.7 mm -59.21 -50.79 78.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.5 pt -69.18 -33.83 60.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.096 . . . . 0.0 109.304 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.561 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -61.01 -57.85 10.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.564 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -40.81 -62.53 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.607 ' O ' ' N ' ' A' ' 18' ' ' GLY . 11.4 mt -49.53 -51.57 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -67.0 -10.29 48.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.542 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -111.64 -38.11 4.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -97.08 -46.95 5.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 111.035 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.607 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.576 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.44 -35.51 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.576 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.85 -34.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 0.0 110.396 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.449 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.6 OUTLIER -65.79 -49.6 67.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.157 . . . . 0.0 110.285 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.537 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.8 mttp -64.23 -30.62 71.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.426 HG12 HG22 ' A' ' 6' ' ' ILE . 3.5 mm -59.35 -50.95 78.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.0 pt -68.97 -33.68 60.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.57 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.74 -54.76 42.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.595 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.971 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.83 -61.86 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.785 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -51.61 -42.48 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.25 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt -76.11 -7.8 55.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.153 . . . . 0.0 109.334 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.564 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.76 -37.25 3.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.971 ' N ' ' O ' ' A' ' 13' ' ' ILE . 1.1 m-85 -99.43 -41.23 7.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 111.008 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 111.001 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.56 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.287 -0.264 . . . . 0.0 110.287 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.545 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.1 mt -33.0 -34.4 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.112 . . . . 0.0 109.275 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.56 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.75 -34.2 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.412 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.446 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.1 mpt_? -65.42 -49.39 69.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 110.325 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.545 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.4 OUTLIER -64.11 -30.88 71.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.407 HG12 HG22 ' A' ' 6' ' ' ILE . 3.6 mm -59.13 -50.81 78.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 0.0 109.281 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.7 pt -69.11 -33.8 60.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.564 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.91 -54.68 43.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.437 1.086 . . . . 0.0 109.611 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.994 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.58 -62.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.325 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.774 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.91 -44.08 26.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.4 -10.37 59.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.551 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.62 -37.12 4.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.087 . . . . 0.0 109.295 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.994 ' N ' ' O ' ' A' ' 13' ' ' ILE . 1.1 m-85 -99.49 6.89 45.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.995 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.569 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.3 ttt85 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.528 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.4 mt -32.59 -34.23 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.127 . . . . 0.0 109.279 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.569 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.33 -33.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.432 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.34 -49.1 70.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.27 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.8 mtmm -63.89 -30.64 71.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.416 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -59.46 -50.99 77.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.3 pt -68.96 -33.73 60.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.566 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.64 -54.83 41.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.585 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.981 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.85 -61.87 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.788 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.56 -42.42 29.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.335 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.15 -7.95 55.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.556 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.58 -37.08 4.06 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.981 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.46 -41.47 7.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.027 0 O-C-N 124.547 1.155 . . . . 0.0 110.981 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.551 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.318 -0.253 . . . . 0.0 110.318 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.4 mt -33.06 -34.61 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.322 179.91 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.551 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.87 -33.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.41 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.461 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.5 -49.61 68.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 110.27 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.559 ' HZ1' ' CE1' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -64.24 -31.14 72.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.415 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.2 mm -59.2 -50.95 77.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ILE . . . . . 0.447 HD11 ' HE ' ' A' ' 8' ' ' ARG . 43.9 pt -68.68 -33.72 61.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.553 1.158 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' HIS . . . . . 0.575 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.87 -54.75 42.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.589 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.983 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.89 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.77 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.56 -42.46 29.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.02 -7.95 55.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -115.66 -37.18 4.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.983 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.44 -41.37 7.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.009 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.301 -0.629 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.717 ' HB3' HD22 ' A' ' 3' ' ' LEU . 26.5 m120 -53.93 -178.92 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.288 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.717 HD22 ' HB3' ' A' ' 2' ' ' ASN . 2.2 mm? 48.09 70.8 0.4 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.561 1.163 . . . . 0.0 109.297 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.448 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 4.7 ptt-85 -69.73 65.45 0.21 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.503 1.127 . . . . 0.0 110.332 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.539 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.4 OUTLIER 80.76 -2.59 1.84 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.55 1.156 . . . . 0.0 110.315 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.518 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -32.71 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.526 1.141 . . . . 0.0 109.332 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.539 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.2 -34.21 0.08 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.507 1.13 . . . . 0.0 110.396 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.403 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.12 -48.67 72.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.518 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.8 mtpt -64.52 -30.96 71.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.419 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.09 -50.75 78.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.21 -33.78 59.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.262 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.573 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.91 -54.67 43.44 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.545 1.153 . . . . 0.0 109.569 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.971 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.59 -62.61 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.765 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.86 -44.14 26.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 109.276 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.43 -10.34 59.63 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.58 -37.1 4.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.971 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.51 6.83 45.78 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.512 1.133 . . . . 0.0 110.989 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.46 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.975 0 O-C-N 124.531 1.144 . . . . 0.0 111.033 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 7.2 mmtt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.406 ' O ' HD12 ' A' ' 6' ' ' ILE . 50.3 t30 59.73 168.48 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.304 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -154.83 51.43 0.62 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.509 1.13 . . . . 0.0 109.321 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.451 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 4.2 ttp-105 -96.39 72.07 2.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.533 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.5 OUTLIER 81.35 -2.26 1.69 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 110.343 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -32.73 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 0.0 109.315 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.533 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.21 -34.17 0.08 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.539 1.15 . . . . 0.0 110.406 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.408 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.4 tmt_? -65.15 -48.65 72.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.514 1.134 . . . . 0.0 110.293 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' ILE . 5.2 mttt -64.62 -30.87 71.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.416 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.17 -50.7 78.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.301 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.19 -33.74 59.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.575 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.94 -54.64 43.69 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.152 . . . . 0.0 109.59 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 1.002 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.61 -62.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.77 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.84 -44.14 26.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 109.288 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -73.49 -10.25 59.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.26 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.61 -37.12 4.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.316 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 1.002 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.52 6.83 45.77 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.474 1.109 . . . . 0.0 111.023 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.473 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.994 0 O-C-N 124.503 1.127 . . . . 0.0 110.998 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 6.4 tttm . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.0 t30 -97.68 30.89 2.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -163.84 41.84 0.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 109.315 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -103.33 80.48 1.83 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.126 . . . . 0.0 110.299 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.532 ' O ' ' N ' ' A' ' 7' ' ' THR . 12.1 mmt85 75.25 0.81 3.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.555 1.159 . . . . 0.0 110.366 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.517 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -32.99 -35.88 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.532 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.28 -34.36 0.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.391 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.44 ' CG ' ' N ' ' A' ' 9' ' ' LYS . 18.3 ptt85 -65.02 -48.59 73.36 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.102 . . . . 0.0 110.273 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.517 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.2 mtmt -64.66 -30.87 71.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.498 1.123 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.406 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.22 -50.64 79.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.297 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.5 pt -69.17 -33.8 60.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 109.336 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.573 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.93 -54.68 43.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.445 1.091 . . . . 0.0 109.576 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.986 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.57 -62.62 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.767 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.85 -44.12 26.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.291 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.42 -10.37 59.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.281 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.563 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.62 -37.01 4.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.538 1.149 . . . . 0.0 109.281 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.986 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.56 6.87 45.7 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.962 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.986 0 O-C-N 124.484 1.115 . . . . 0.0 111.023 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER 65.99 -80.82 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.101 . . . . 0.0 109.365 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 74.91 41.56 0.31 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.448 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 1.4 tpm_? -95.17 74.53 3.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.273 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.526 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 79.75 -2.94 2.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.528 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.72 -36.09 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.526 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.55 -34.21 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.561 1.163 . . . . 0.0 110.417 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.431 ' N ' ' O ' ' A' ' 6' ' ' ILE . 6.0 mtm180 -65.5 -49.27 69.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.259 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.1 mttt -64.52 -30.8 71.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.532 1.145 . . . . 0.0 109.305 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.406 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.17 -50.72 78.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.261 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.2 pt -69.18 -33.78 60.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.575 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.9 -54.63 43.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 109.651 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 1.002 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.56 -62.63 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.779 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.87 -44.07 26.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.505 1.128 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.44 -10.38 59.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.568 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -113.57 -37.07 4.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.135 . . . . 0.0 109.317 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 1.002 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.54 6.92 45.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 110.986 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.998 0 O-C-N 124.503 1.127 . . . . 0.0 110.962 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.3 mttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.482 ' O ' HD12 ' A' ' 6' ' ' ILE . 0.9 OUTLIER 62.28 119.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 109.312 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -149.57 52.38 0.94 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.537 1.148 . . . . 0.0 109.328 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.478 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 0.0 OUTLIER -88.13 69.34 9.24 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.31 -179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.53 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER 82.0 -2.95 1.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 110.342 -179.943 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.522 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.78 -36.06 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.53 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.51 -34.22 0.06 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 110.458 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.43 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.49 -49.22 69.84 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 110.298 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.522 ' N ' ' O ' ' A' ' 6' ' ' ILE . 14.8 mttp -64.53 -30.85 71.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.302 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.419 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -59.06 -50.74 78.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.508 1.13 . . . . 0.0 109.309 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.1 pt -69.23 -33.74 59.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.461 1.101 . . . . 0.0 109.283 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.577 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.96 -54.63 43.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.601 179.949 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.6 -62.57 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 0.0 109.343 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.762 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.9 -44.09 26.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.5 mtmt -73.43 -10.4 59.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.566 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.56 -37.09 4.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.301 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.52 6.82 45.76 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 0.0 111.016 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.529 0.958 0 O-C-N 124.534 1.146 . . . . 0.0 110.997 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -120.19 -58.96 1.83 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 109.323 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.5 HD13 ' HB ' ' A' ' 6' ' ' ILE . 0.2 OUTLIER -143.75 52.4 1.32 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.272 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.94 69.42 2.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 110.313 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.511 ' O ' ' N ' ' A' ' 7' ' ' THR . 9.3 mmt85 75.49 0.53 3.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.285 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.526 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.94 -35.99 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.511 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.72 -34.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 110.411 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 6' ' ' ILE . 6.5 mtm-85 -65.29 -49.14 70.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 110.319 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.526 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.4 mttp -64.58 -30.87 71.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.6 mm -59.07 -50.68 78.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.304 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.3 pt -69.2 -33.79 59.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.568 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.97 -54.61 44.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 109.603 -179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.58 -62.66 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 109.281 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.761 ' N ' HD13 ' A' ' 14' ' ' ILE . 1.7 mm -50.85 -44.09 26.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.438 1.086 . . . . 0.0 109.315 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.41 -10.43 59.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 109.311 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.558 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.54 -37.09 4.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.5 6.94 45.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 111.037 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.466 ' C ' ' O ' ' A' ' 17' ' ' TYR . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.463 1.102 . . . . 0.0 110.987 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.2 mptt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.558 ' O ' HD12 ' A' ' 6' ' ' ILE . 43.7 t30 61.95 124.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 109.307 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.428 HD13 ' HA ' ' A' ' 3' ' ' LEU . 1.9 mm? -124.44 53.87 1.41 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.329 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.437 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 11.1 ptt85 -81.47 66.71 7.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 110.296 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.535 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 79.79 -2.44 2.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.287 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.558 HD12 ' O ' ' A' ' 2' ' ' ASN . 2.8 mt -32.77 -35.97 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.535 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.12 -34.23 0.07 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.146 . . . . 0.0 110.416 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.412 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.19 -48.73 72.42 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.507 1.129 . . . . 0.0 110.284 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.525 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -64.54 -30.7 71.73 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.41 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.8 mm -59.35 -50.77 78.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 109.339 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.6 pt -69.13 -33.74 60.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.564 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.64 -54.79 42.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.616 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.964 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.88 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.754 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.59 -42.43 29.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.08 -7.93 55.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.295 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.563 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -115.63 -37.14 4.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.14 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.964 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.44 -41.39 7.42 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.145 . . . . 0.0 111.005 179.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.0 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.3 mtmp? . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 7.8 p-10 -102.04 84.6 2.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 109.294 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.1 mm? 42.01 41.53 2.0 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 0.0 109.284 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . . . . . . . . . 5.0 tpt180 -102.33 77.49 1.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.145 . . . . 0.0 110.342 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.524 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.7 mmt180 74.53 1.42 3.83 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.553 1.158 . . . . 0.0 110.276 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.519 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.8 mt -33.01 -35.81 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.524 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.37 -34.37 0.09 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 110.363 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . . . . . . . . . 8.9 ttm180 -65.02 -48.62 73.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.298 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.519 ' N ' ' O ' ' A' ' 6' ' ' ILE . 12.8 mtmm -64.65 -30.73 71.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.513 1.133 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.408 HG13 ' HA ' ' A' ' 7' ' ' THR . 4.0 mm -59.21 -50.66 78.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.476 1.11 . . . . 0.0 109.288 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.4 pt -69.32 -33.74 59.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.307 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.547 ' C ' ' CD2' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -61.03 -57.71 11.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 0.0 109.591 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.994 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -40.91 -62.51 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 0.0 109.305 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.612 ' O ' ' N ' ' A' ' 18' ' ' GLY . 12.0 mt -49.56 -51.74 14.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.457 1.098 . . . . 0.0 109.254 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.3 mtmt -66.72 -10.52 47.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.264 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.544 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -111.42 -38.1 5.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.48 1.113 . . . . 0.0 109.352 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.994 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.8 OUTLIER -97.05 -47.13 5.91 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 111.017 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.612 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.007 0 O-C-N 124.542 1.151 . . . . 0.0 111.002 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.325 -0.621 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.9 m120 -69.49 -174.7 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 109.269 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.614 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 0.7 OUTLIER 69.38 -167.65 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.219 179.945 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.614 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 14.1 ttm180 94.68 59.37 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.551 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 88.45 -21.01 0.16 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 110.312 -179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.552 HD12 ' H ' ' A' ' 3' ' ' LEU . 3.6 mt -32.83 -34.86 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.13 . . . . 0.0 109.262 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.551 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.96 -34.08 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.551 1.157 . . . . 0.0 110.408 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.59 -49.26 69.42 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 110.322 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -64.35 -31.1 72.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.133 . . . . 0.0 109.322 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.431 HG12 HG22 ' A' ' 6' ' ' ILE . 3.4 mm -58.89 -50.65 78.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.51 1.131 . . . . 0.0 109.324 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.3 pt -69.21 -33.8 59.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 109.296 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.582 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.23 -52.97 63.39 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 109.573 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 1.032 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.64 -66.43 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.292 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.658 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.9 mt -46.9 -55.08 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.23 -15.43 24.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 109.256 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.511 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.28 -37.69 5.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 1.032 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.48 13.35 32.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 111.008 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.658 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.023 0 O-C-N 124.48 1.112 . . . . 0.0 111.025 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 12.4 tttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -143.89 -61.68 0.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.286 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.465 HD22 ' HA ' ' A' ' 3' ' ' LEU . 0.2 OUTLIER -168.49 39.03 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.546 1.154 . . . . 0.0 109.32 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.446 ' C ' ' N ' ' A' ' 6' ' ' ILE . 4.9 ttt180 -60.02 -147.63 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 110.271 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.586 ' O ' ' N ' ' A' ' 7' ' ' THR . 7.4 mtm180 -44.74 -22.92 0.1 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.304 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.538 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.36 -35.62 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.247 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.586 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.79 -34.06 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 0.0 110.434 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.443 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.68 -49.55 68.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 0.0 110.271 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.538 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.3 mttm -64.28 -31.11 72.18 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.292 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.433 HG12 HG22 ' A' ' 6' ' ' ILE . 3.3 mm -58.92 -50.64 78.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.428 1.08 . . . . 0.0 109.298 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.402 HG12 ' O ' ' A' ' 8' ' ' ARG . 43.1 pt -69.19 -33.77 59.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.568 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.17 -52.84 63.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.474 1.109 . . . . 0.0 109.619 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 1.02 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.73 -66.43 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.661 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.9 mt -46.88 -55.2 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.573 1.17 . . . . 0.0 109.276 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.09 -15.43 23.24 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.473 1.108 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.504 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -110.32 -37.67 5.46 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.485 1.116 . . . . 0.0 109.282 -179.983 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 1.02 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.8 OUTLIER -98.49 13.43 31.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 111.012 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.661 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.531 1.046 0 O-C-N 124.453 1.096 . . . . 0.0 110.983 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.401 ' O ' ' C ' ' A' ' 2' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.401 ' C ' ' O ' ' A' ' 1' ' ' LYS . 4.1 m-80 40.64 85.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.258 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.409 ' O ' ' O ' ' A' ' 4' ' ' ARG . 0.2 OUTLIER -134.1 36.72 3.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.296 -179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.447 ' C ' ' N ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -59.96 -147.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.295 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.587 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER -45.01 -22.64 0.1 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.9 mt -31.3 -35.57 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.275 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.587 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.45 -33.75 0.05 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.482 1.113 . . . . 0.0 110.365 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.44 ' N ' ' O ' ' A' ' 6' ' ' ILE . 8.7 ttt-85 -65.4 -49.02 70.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 110.275 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.537 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.9 mttp -64.09 -31.13 72.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.417 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.7 mm -58.97 -50.79 78.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.0 pt -69.08 -33.84 60.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.581 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.11 -53.03 62.95 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 0.0 109.613 179.956 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 1.017 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.68 -66.39 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.662 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.7 mt -46.89 -55.05 1.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.333 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.39 -15.23 24.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.446 1.091 . . . . 0.0 109.265 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.502 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -110.44 -37.66 5.44 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.307 179.962 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 1.017 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.45 13.28 32.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.489 1.118 . . . . 0.0 110.999 179.966 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.662 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.011 0 O-C-N 124.492 1.12 . . . . 0.0 110.986 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 10.2 m-20 -116.79 -61.96 1.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.454 1.096 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.608 ' HA ' HD12 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -167.27 31.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.123 . . . . 0.0 109.31 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.405 ' C ' ' N ' ' A' ' 6' ' ' ILE . 7.9 mtp180 -100.82 -96.62 0.26 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.56 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.8 tpt180 -45.85 -24.32 0.38 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.56 1.162 . . . . 0.0 110.323 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.608 HD12 ' HA ' ' A' ' 3' ' ' LEU . 3.2 mt -32.69 -34.63 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.3 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.56 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.82 -34.13 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.496 1.122 . . . . 0.0 110.399 179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.45 ' N ' ' O ' ' A' ' 6' ' ' ILE . 14.7 mtm180 -65.51 -49.35 69.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 110.238 -179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.545 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.3 mttp -64.25 -31.07 72.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.137 . . . . 0.0 109.272 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.417 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.5 mm -58.89 -50.75 78.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.274 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.2 pt -69.11 -33.82 60.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 109.287 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.57 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.24 -52.93 63.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.603 -179.993 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 1.037 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.69 -66.45 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.657 ' O ' ' N ' ' A' ' 18' ' ' GLY . 15.8 mt -46.86 -55.1 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.459 1.099 . . . . 0.0 109.328 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.26 -15.33 23.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.335 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.504 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.35 -37.66 5.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 1.037 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.5 13.37 32.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.489 1.118 . . . . 0.0 110.989 179.968 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.657 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.563 1.164 . . . . 0.0 111.007 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.562 ' H3 ' HG12 ' A' ' 6' ' ' ILE . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.5 t30 -160.61 54.88 0.32 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.112 . . . . 0.0 109.283 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.441 HD22 HD12 ' A' ' 6' ' ' ILE . 3.7 mm? 44.53 32.61 0.77 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 109.326 -179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.506 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 1.9 ttp180 -122.01 27.07 8.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.132 . . . . 0.0 110.24 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.571 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 157.63 -22.08 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 110.306 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.562 HG12 ' H3 ' ' A' ' 1' ' ' LYS . 3.7 mt -31.52 -35.54 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 0.0 109.352 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.571 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.88 -34.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.973 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.454 ' N ' ' O ' ' A' ' 6' ' ' ILE . 2.3 ttt180 -65.77 -49.62 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.32 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.54 ' N ' ' O ' ' A' ' 6' ' ' ILE . 10.7 mtmt -64.22 -30.83 71.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.313 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.435 HG12 HG22 ' A' ' 6' ' ' ILE . 3.4 mm -59.1 -50.81 78.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.3 pt -69.1 -33.76 60.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.565 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.98 -54.68 43.24 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 109.592 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.98 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.56 -62.62 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.564 1.165 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.755 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.79 -44.21 25.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.6 mtmt -73.44 -10.22 59.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.559 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.68 -37.11 4.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 109.272 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.98 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.57 6.91 45.67 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.529 0.943 0 O-C-N 124.493 1.121 . . . . 0.0 111.001 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 10.3 p-10 -161.59 -175.52 4.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.312 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.608 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 0.7 OUTLIER 49.06 -171.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.608 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 1.1 tpm_? 93.93 60.06 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 110.351 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.557 ' CB ' ' O ' ' A' ' 4' ' ' ARG . 2.3 tpt180 88.23 -19.3 0.22 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.485 1.116 . . . . 0.0 110.262 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.556 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.1 mt -33.11 -34.38 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.554 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -37.58 -37.37 0.21 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 110.354 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.461 ' CG ' ' O ' ' A' ' 5' ' ' ARG . 0.1 OUTLIER -62.69 -44.15 96.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 0.0 110.306 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.556 ' N ' ' O ' ' A' ' 6' ' ' ILE . 16.8 mttt -68.27 -32.09 72.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.494 1.121 . . . . 0.0 109.292 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . . . . . . . . . 3.9 mm -58.1 -49.61 80.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 47.1 pt -69.63 -34.39 61.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.567 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.2 OUTLIER -59.27 -52.44 65.66 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.595 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 1.034 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -40.87 -66.5 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 109.29 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.659 ' O ' ' N ' ' A' ' 18' ' ' GLY . 16.0 mt -46.78 -55.18 1.82 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.2 mtmt -60.13 -15.45 23.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.506 1.129 . . . . 0.0 109.303 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.513 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.0 OUTLIER -110.26 -37.65 5.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 179.944 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 1.034 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.7 OUTLIER -98.48 13.49 31.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 110.971 -179.973 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.659 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.969 0 O-C-N 124.492 1.12 . . . . 0.0 111.009 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -122.17 -43.09 2.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.11 . . . . 0.0 109.336 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.525 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 1.9 mm? 49.42 -177.19 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.35 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.544 ' O ' ' CB ' ' A' ' 5' ' ' ARG . 0.9 OUTLIER 87.01 84.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 110.339 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.555 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER 87.83 -24.53 0.1 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 110.326 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.532 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.1 mt -33.02 -34.29 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.555 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.37 -33.84 0.05 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 110.404 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.437 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.7 tmt_? -65.34 -49.13 70.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 0.0 110.315 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.532 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.7 mttt -63.87 -30.67 71.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.308 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.407 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -59.46 -51.01 77.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.2 pt -68.99 -33.67 60.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 109.323 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.577 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.66 -54.78 42.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.644 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.979 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.87 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.76 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.51 -42.55 29.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.282 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.04 -7.91 55.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.544 1.152 . . . . 0.0 109.324 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.558 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.67 -37.13 4.03 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.448 1.092 . . . . 0.0 109.289 -179.968 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.979 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.47 -41.42 7.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.485 1.116 . . . . 0.0 111.03 179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.996 0 O-C-N 124.456 1.097 . . . . 0.0 110.993 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.558 ' HB2' HD11 ' A' ' 10' ' ' ILE . 5.7 mmpt? . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.408 ' O ' HD12 ' A' ' 6' ' ' ILE . 38.3 t30 -57.44 167.82 0.92 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.626 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 0.2 OUTLIER -86.79 -156.24 0.31 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.626 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 0.7 OUTLIER 95.21 38.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.506 1.129 . . . . 0.0 110.333 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.546 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 87.44 -23.11 0.13 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.105 . . . . 0.0 110.293 -179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.541 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.6 mt -32.93 -34.63 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.546 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.84 -34.13 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.509 1.131 . . . . 0.0 110.389 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.453 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -65.74 -49.48 68.27 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 110.288 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.541 ' N ' ' O ' ' A' ' 6' ' ' ILE . 5.5 mttp -64.24 -30.6 71.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.558 HD11 ' HB2' ' A' ' 1' ' ' LYS . 3.7 mm -59.21 -50.79 78.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.5 pt -69.18 -33.83 60.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.453 1.096 . . . . 0.0 109.304 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.561 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -61.01 -57.85 10.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.564 -179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.989 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -40.81 -62.53 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.607 ' O ' ' N ' ' A' ' 18' ' ' GLY . 11.4 mt -49.53 -51.57 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.322 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -67.0 -10.29 48.15 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.542 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -111.64 -38.11 4.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 109.297 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.989 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -97.08 -46.95 5.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 111.035 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.607 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.002 0 O-C-N 124.487 1.117 . . . . 0.0 110.982 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 11.3 m120 -148.56 -68.13 0.23 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.269 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.408 ' O ' ' O ' ' A' ' 4' ' ' ARG . 0.1 OUTLIER -166.33 36.03 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.444 ' C ' ' N ' ' A' ' 6' ' ' ILE . 7.9 mtm180 -59.96 -147.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 110.269 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.576 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.7 OUTLIER -44.43 -23.08 0.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 110.292 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.537 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.7 mt -31.44 -35.51 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.576 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.85 -34.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.156 . . . . 0.0 110.396 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.449 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.6 OUTLIER -65.79 -49.6 67.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.157 . . . . 0.0 110.285 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.537 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.8 mttp -64.23 -30.62 71.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 0.0 109.289 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.426 HG12 HG22 ' A' ' 6' ' ' ILE . 3.5 mm -59.35 -50.95 78.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.261 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.0 pt -68.97 -33.68 60.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.312 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.57 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.74 -54.76 42.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.14 . . . . 0.0 109.595 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.971 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.83 -61.86 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.785 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -51.61 -42.48 30.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.25 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.7 mtmt -76.11 -7.8 55.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.153 . . . . 0.0 109.334 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.564 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.76 -37.25 3.97 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.301 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.971 ' N ' ' O ' ' A' ' 13' ' ' ILE . 1.1 m-85 -99.43 -41.23 7.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 111.008 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 111.001 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 3.3 mtpt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 2.3 t30 62.72 167.16 0.12 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.776 HD22 HD12 ' A' ' 6' ' ' ILE . 1.2 mm? -101.0 46.26 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.548 ' CG ' ' N ' ' A' ' 5' ' ' ARG . 2.0 ttt180 -100.5 -97.48 0.25 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 110.27 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.56 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.1 OUTLIER -45.52 -24.96 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 110.287 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.776 HD12 HD22 ' A' ' 3' ' ' LEU . 3.1 mt -33.0 -34.4 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.112 . . . . 0.0 109.275 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.56 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.75 -34.2 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.126 . . . . 0.0 110.412 179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.446 ' N ' ' O ' ' A' ' 6' ' ' ILE . 1.1 mpt_? -65.42 -49.39 69.39 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.535 1.147 . . . . 0.0 110.325 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.545 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.4 OUTLIER -64.11 -30.88 71.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.542 1.151 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.407 HG12 HG22 ' A' ' 6' ' ' ILE . 3.6 mm -59.13 -50.81 78.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.466 1.104 . . . . 0.0 109.281 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 43.7 pt -69.11 -33.8 60.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.564 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.91 -54.68 43.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.437 1.086 . . . . 0.0 109.611 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.994 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.1 mm -43.58 -62.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 109.325 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.774 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.7 mm -50.91 -44.08 26.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.4 mtmt -73.4 -10.37 59.67 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.551 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -113.62 -37.12 4.69 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.087 . . . . 0.0 109.295 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.994 ' N ' ' O ' ' A' ' 13' ' ' ILE . 1.1 m-85 -99.49 6.89 45.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.995 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.995 0 O-C-N 124.508 1.13 . . . . 0.0 111.01 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 4.5 t30 -58.29 -160.18 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.125 . . . . 0.0 109.323 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.556 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 0.3 OUTLIER -127.52 -162.93 1.21 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.299 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.556 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 0.0 OUTLIER 88.84 -154.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.569 ' O ' ' N ' ' A' ' 7' ' ' THR . 4.3 ttt85 -40.77 -27.95 0.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 110.322 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.528 ' O ' ' N ' ' A' ' 9' ' ' LYS . 2.4 mt -32.59 -34.23 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.502 1.127 . . . . 0.0 109.279 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.569 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -36.33 -33.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 110.432 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.441 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.34 -49.1 70.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.27 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.528 ' N ' ' O ' ' A' ' 6' ' ' ILE . 4.8 mtmm -63.89 -30.64 71.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.12 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.416 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.9 mm -59.46 -50.99 77.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . . . . . . . . . 44.3 pt -68.96 -33.73 60.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.566 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.64 -54.83 41.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.585 -179.999 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.981 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.85 -61.87 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.286 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.788 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.56 -42.42 29.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.335 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.15 -7.95 55.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.459 1.099 . . . . 0.0 109.3 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.556 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -115.58 -37.08 4.06 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.981 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.46 -41.47 7.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.485 1.116 . . . . 0.0 111.012 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.027 0 O-C-N 124.547 1.155 . . . . 0.0 110.981 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.6 mttt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 36.3 m-80 -125.43 107.99 11.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.625 ' O ' ' CB ' ' A' ' 4' ' ' ARG . 1.4 mm? 49.65 -171.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ARG . . . . . 0.625 ' CB ' ' O ' ' A' ' 3' ' ' LEU . 0.3 OUTLIER 94.45 61.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.279 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.551 ' O ' ' N ' ' A' ' 7' ' ' THR . 0.0 OUTLIER 87.26 -21.02 0.19 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.451 1.094 . . . . 0.0 110.318 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 9' ' ' LYS . 3.4 mt -33.06 -34.61 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.127 . . . . 0.0 109.322 179.91 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.551 ' N ' ' O ' ' A' ' 5' ' ' ARG . 0.8 OUTLIER -35.87 -33.33 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 110.41 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.461 ' N ' ' O ' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -65.5 -49.61 68.39 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 0.0 110.27 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.559 ' HZ1' ' CE1' ' A' ' 12' ' ' HIS . 0.0 OUTLIER -64.24 -31.14 72.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.12 . . . . 0.0 109.293 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.415 HG13 ' HA ' ' A' ' 7' ' ' THR . 3.2 mm -59.2 -50.95 77.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ILE . . . . . 0.447 HD11 ' HE ' ' A' ' 8' ' ' ARG . 43.9 pt -68.68 -33.72 61.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.553 1.158 . . . . 0.0 109.284 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' HIS . . . . . 0.575 ' CD2' ' C ' ' A' ' 12' ' ' HIS . 0.3 OUTLIER -59.87 -54.75 42.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.514 1.134 . . . . 0.0 109.589 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.983 ' O ' ' N ' ' A' ' 17' ' ' TYR . 1.2 mm -43.83 -61.89 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.77 HD13 ' N ' ' A' ' 14' ' ' ILE . 1.6 mm -51.56 -42.46 29.75 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 -179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 1.8 mtmt -76.02 -7.95 55.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 12' ' ' HIS . 0.1 OUTLIER -115.66 -37.18 4.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.532 1.145 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.983 ' N ' ' O ' ' A' ' 13' ' ' ILE . 0.9 OUTLIER -99.44 -41.37 7.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.538 1.149 . . . . 0.0 111.016 179.987 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.009 0 O-C-N 124.488 1.118 . . . . 0.0 110.977 179.992 . . . . . . . . 1 1 . 1 stop_ save_