data_2o00_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 2o00 _Structure_validation_residue.Date_analyzed 2016-10-08 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.2 -0.667 . . . . 0.0 109.2 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.2 mmt-85 -94.86 57.05 2.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 110.312 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.507 ' O ' ' CG2' ' A' ' 25' ' ' ILE . 1.3 m-20 -143.08 -72.37 0.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.507 ' CG2' ' O ' ' A' ' 24' ' ' ASP . 1.6 pp -161.84 -61.23 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.477 ' CD1' HD13 ' A' ' 25' ' ' ILE . 3.5 mt -136.08 49.1 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 109.35 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 63.25 7.84 3.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.279 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.451 ' NE ' ' OD1' ' A' ' 24' ' ' ASP . 1.1 mtt180 72.72 57.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.517 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 3.7 ptm -144.95 -43.41 0.23 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 110.958 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.517 ' N ' ' CG ' ' A' ' 29' ' ' MET . 8.5 t60 -95.44 9.89 38.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.557 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.424 ' CG ' ' N ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.59 -157.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.268 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.424 ' N ' ' CG ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -174.86 -44.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.292 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 42.41 73.59 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 179.917 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.568 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.977 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -90.58 55.34 2.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 110.263 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.479 ' O ' HG13 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -144.14 -78.26 0.21 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.524 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 5.0 mp -151.76 -61.57 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.362 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.524 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 11.7 mm -136.85 51.97 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.365 179.907 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.0 tm0? 59.47 10.27 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 110.343 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.5 mtm180 66.93 43.78 2.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.1 . . . . 0.0 110.334 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.499 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 6.7 ptt? -127.27 -41.72 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 111.024 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.499 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.3 OUTLIER -108.45 8.66 27.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.548 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.414 HD22 ' CD1' ' A' ' 25' ' ' ILE . 1.2 mt -56.26 -166.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -121.18 -46.26 2.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 110.272 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.8 tp-100 48.0 64.31 1.69 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.27 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.592 ' O ' ' CD2' ' A' ' 34' ' ' TYR . 4.4 p90 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.3 mmt85 -93.69 57.4 2.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.286 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -143.59 -73.9 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.468 ' CG2' HD12 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -157.35 -59.45 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.549 ' C ' ' H ' ' A' ' 28' ' ' ARG . 3.9 mt -136.03 38.19 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 0.0 109.269 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.431 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 60.4 tt0 68.48 -10.48 0.46 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.424 1.077 . . . . 0.0 110.272 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.549 ' H ' ' C ' ' A' ' 26' ' ' ILE . 7.9 mtt180 -151.91 7.68 0.48 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.421 ' C ' ' O ' ' A' ' 28' ' ' ARG . 5.2 ptm 36.14 47.66 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.971 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 16.2 t60 53.43 51.34 15.51 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.481 1.113 . . . . 0.0 109.61 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.2 mt -73.62 -164.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.576 1.173 . . . . 0.0 109.349 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -94.87 32.97 1.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 110.326 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.47 38.84 1.37 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.105 . . . . 0.0 110.27 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.581 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 111.028 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.86 57.06 1.79 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 110.264 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.488 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -143.77 -72.2 0.29 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.258 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.488 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 1.0 OUTLIER -161.99 -60.95 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.486 ' CD1' HG23 ' A' ' 25' ' ' ILE . 4.1 mt -134.54 50.15 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? 61.59 8.69 2.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.445 ' NE ' ' OD1' ' A' ' 24' ' ' ASP . 3.6 mtt180 71.83 51.15 0.23 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.34 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.514 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 15.2 ptm -135.3 -42.82 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.954 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.514 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.3 t-80 -102.85 7.92 39.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.53 -179.93 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.459 HD23 ' CG2' ' A' ' 25' ' ' ILE . 3.5 mt -69.62 -164.99 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.379 179.916 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.427 ' NH1' ' HB3' ' A' ' 32' ' ' ARG . 1.1 mmm180 163.35 82.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 110.298 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.531 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -114.68 60.68 0.68 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.323 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.589 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 111.024 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.8 mmt180 -91.65 53.41 2.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 110.26 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.55 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -142.61 -79.2 0.23 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.471 1.107 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.55 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 21.8 mm -148.38 -63.0 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.532 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 4.6 mm -138.53 54.24 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.439 ' NE2' ' O ' ' A' ' 27' ' ' GLN . 1.0 OUTLIER 62.81 7.86 2.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.262 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.46 ' HA ' ' CD1' ' A' ' 31' ' ' LEU . 4.4 mtp180 70.98 59.64 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 110.227 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.511 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 12.1 ptt? -152.32 -43.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 111.003 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.511 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.9 OUTLIER -94.3 6.61 48.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.615 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.525 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 0.1 OUTLIER -62.13 -168.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.41 1.069 . . . . 0.0 109.35 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.525 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.5 OUTLIER 86.44 -17.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 110.345 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 32' ' ' ARG . 1.8 mp0 37.89 62.13 0.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 19.3 p90 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.935 -179.981 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.3 mpp_? -93.07 54.67 2.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.449 ' OD2' ' NE ' ' A' ' 28' ' ' ARG . 1.3 m-20 -137.86 -72.17 0.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.191 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.518 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 0.5 OUTLIER -161.25 -62.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.518 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 8.5 mm -135.71 53.24 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.4 1.063 . . . . 0.0 109.327 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.423 ' O ' ' HB2' ' A' ' 28' ' ' ARG . 3.5 tm0? 61.9 10.57 3.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 110.305 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.449 ' NE ' ' OD2' ' A' ' 24' ' ' ASP . 6.2 mtp180 70.15 41.63 1.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.296 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.518 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 15.2 ptt? -120.17 -42.74 2.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.093 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.518 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.8 t60 -84.36 7.41 19.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 109.629 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.441 ' HB3' ' NE2' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -57.87 -161.56 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.557 ' O ' ' C ' ' A' ' 33' ' ' GLN . 1.8 tpp180 -61.99 -71.51 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.315 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.557 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 24.93 60.6 0.05 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.416 1.073 . . . . 0.0 110.239 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.606 ' O ' ' CD2' ' A' ' 34' ' ' TYR . 4.9 p90 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 110.994 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.426 ' O ' ' CD ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -93.15 55.43 2.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.47 1.106 . . . . 0.0 110.278 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -140.76 -74.24 0.34 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.465 HG13 ' CG ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -155.25 -60.59 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.255 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.499 ' CG2' ' CB ' ' A' ' 30' ' ' HIS . 5.3 mp -146.77 49.49 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 64.25 8.63 4.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 110.353 -179.905 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 69.09 56.66 0.39 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.519 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 8.2 ptm -148.44 -43.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.996 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.519 ' N ' ' CG ' ' A' ' 29' ' ' MET . 21.8 t60 -84.72 8.36 17.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.638 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.465 ' CG ' HG13 ' A' ' 25' ' ' ILE . 11.3 mt -67.1 -169.87 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.526 ' O ' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -97.79 -84.28 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.962 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.526 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 27.19 60.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.314 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.58 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.639 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 4.1 tpt85 -136.12 21.69 3.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.275 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.639 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 3.6 m-20 144.44 -69.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.451 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 36.6 mm -147.18 -44.26 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.438 HD11 ' CG2' ' A' ' 25' ' ' ILE . 2.6 mp -136.3 47.55 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.484 ' HA ' ' CB ' ' A' ' 23' ' ' ARG . 0.9 OUTLIER 56.57 13.55 1.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.277 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.43 ' HB2' ' O ' ' A' ' 27' ' ' GLN . 5.2 mtt180 65.14 45.99 2.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.445 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 10.5 ptm -123.64 -38.36 2.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 110.99 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.445 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.1 t-80 -116.37 6.25 13.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 109.628 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.41 -164.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.132 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 10.3 tpp180 -83.07 -60.4 2.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.304 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 2.8 tp-100 39.66 58.89 1.95 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.554 1.158 . . . . 0.0 110.317 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.562 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.464 ' CB ' ' HB2' ' A' ' 27' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.564 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -175.09 52.45 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.137 . . . . 0.0 110.288 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.564 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 1.3 m-20 151.16 -78.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.364 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.479 HG23 ' CD1' ' A' ' 26' ' ' ILE . 4.1 mm -155.63 -39.96 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.096 . . . . 0.0 109.406 179.891 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.542 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 3.5 mt -133.16 33.18 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.587 1.179 . . . . 0.0 109.291 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.464 ' HB2' ' CB ' ' A' ' 22' ' ' ALA . 33.1 tt0 67.87 1.41 2.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.475 ' CB ' HD22 ' A' ' 31' ' ' LEU . 0.0 OUTLIER 164.52 37.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 110.352 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.422 ' HG3' ' N ' ' A' ' 30' ' ' HIS . 2.9 ptt? -44.8 -25.29 0.28 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 111.036 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.422 ' N ' ' HG3' ' A' ' 29' ' ' MET . 0.2 OUTLIER 168.53 41.3 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.428 1.08 . . . . 0.0 109.604 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.484 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.55 -157.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 109.292 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.484 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 1.1 mmm180 159.08 -43.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.133 . . . . 0.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.636 ' NE2' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.64 48.83 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.353 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.584 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.499 ' O ' ' CD ' ' A' ' 23' ' ' ARG . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.499 ' CD ' ' O ' ' A' ' 22' ' ' ALA . 0.3 OUTLIER 168.71 42.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.521 ' O ' ' CB ' ' A' ' 25' ' ' ILE . 0.5 OUTLIER -152.68 -66.85 0.16 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.96 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.521 ' CB ' ' O ' ' A' ' 24' ' ' ASP . 0.1 OUTLIER 161.97 -47.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.354 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.513 ' CD1' ' CG2' ' A' ' 25' ' ' ILE . 4.0 mt -136.19 29.94 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.42 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 10.9 tt0 68.35 -0.67 2.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.507 ' O ' ' N ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -176.46 24.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.451 ' C ' ' O ' ' A' ' 28' ' ' ARG . 8.6 ptm 33.94 34.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.96 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 28' ' ' ARG . 9.6 t60 66.24 54.17 0.97 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.571 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.507 ' N ' ' O ' ' A' ' 28' ' ' ARG . 6.7 mt -98.84 -168.72 1.67 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 109.237 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -165.2 48.04 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 50.12 65.16 1.51 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.158 . . . . 0.0 110.288 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 9.6 p90 . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 0.0 110.983 -179.966 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.397 -0.594 . . . . 0.0 109.397 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.44 57.38 3.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.328 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.466 ' O ' HG13 ' A' ' 25' ' ' ILE . 0.8 OUTLIER -147.27 -78.18 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.516 ' CG2' HG12 ' A' ' 26' ' ' ILE . 5.0 mp -151.66 -61.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.516 HG12 ' CG2' ' A' ' 25' ' ' ILE . 11.7 mm -136.83 48.8 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 8.6 tt0 62.28 7.44 2.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.433 ' HA ' ' CD1' ' A' ' 31' ' ' LEU . 8.9 mtm180 66.6 58.68 0.63 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.456 1.097 . . . . 0.0 110.33 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 5.3 ptp -156.21 -44.31 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 110.987 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.468 ' HB3' ' CG2' ' A' ' 26' ' ' ILE . 1.1 t60 -102.53 7.74 40.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.371 1.044 . . . . 0.0 109.606 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.47 HD21 ' CB ' ' A' ' 25' ' ' ILE . 0.2 OUTLIER -55.24 -167.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.437 1.086 . . . . 0.0 109.25 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.402 ' O ' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -150.11 22.16 0.86 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 0.0 110.332 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 32' ' ' ARG . 1.5 mp0 38.98 54.93 2.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.334 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 0.0 110.992 -179.953 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.49 56.96 3.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.312 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.544 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -145.02 -78.25 0.19 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.263 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.544 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 19.5 mm -147.12 -60.59 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.528 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 11.3 mm -137.01 33.72 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.404 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 39.7 tt0 67.06 -4.42 0.82 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.307 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.571 ' O ' ' N ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER -164.88 15.4 0.05 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.521 1.138 . . . . 0.0 110.292 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.554 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER 62.59 -57.42 0.14 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 111.02 179.921 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.571 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.1 OUTLIER -176.22 24.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.587 179.936 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.6 mt -84.79 -164.96 1.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 109.322 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.7 mmm180 -118.4 46.36 1.83 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.288 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -88.31 42.25 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 7.6 p90 . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.14 . . . . 0.0 111.031 179.988 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 170.49 45.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.58 1.175 . . . . 0.0 110.26 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.586 ' O ' ' HB ' ' A' ' 25' ' ' ILE . 0.7 OUTLIER -118.95 -47.68 2.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.586 ' HB ' ' O ' ' A' ' 24' ' ' ASP . 0.2 OUTLIER 91.08 -25.37 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.531 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 3.5 mt -139.33 21.77 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.466 ' O ' ' CB ' ' A' ' 28' ' ' ARG . 36.6 tt0 67.61 7.35 5.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.474 ' CB ' HD22 ' A' ' 31' ' ' LEU . 0.4 OUTLIER 160.72 39.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.293 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.478 ' CG ' ' O ' ' A' ' 24' ' ' ASP . 9.1 ptt? -46.49 -25.21 0.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.427 1.08 . . . . 0.0 110.999 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.411 ' CB ' ' O ' ' A' ' 29' ' ' MET . 0.1 OUTLIER 168.92 40.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.565 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.474 HD22 ' CB ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -58.6 -157.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.324 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.43 ' N ' ' CG ' ' A' ' 31' ' ' LEU . 6.1 tpm_? 179.31 -47.26 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.503 1.127 . . . . 0.0 110.347 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.401 ' NE2' HD11 ' A' ' 31' ' ' LEU . 0.0 OUTLIER 68.73 42.21 1.47 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 0.0 110.321 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 69.04 46.52 0.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.098 . . . . 0.0 110.344 -179.916 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.455 ' O ' HG12 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -125.6 -79.84 0.61 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.392 1.057 . . . . 0.0 109.356 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.467 ' CG2' HD11 ' A' ' 26' ' ' ILE . 1.0 OUTLIER -161.04 -64.74 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.467 HD11 ' CG2' ' A' ' 25' ' ' ILE . 3.8 mt -136.58 41.76 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.417 1.073 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.5 ' O ' ' CD ' ' A' ' 28' ' ' ARG . 46.7 tt0 66.13 6.57 4.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.444 1.09 . . . . 0.0 110.267 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.5 ' CD ' ' O ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER 72.46 50.93 0.18 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.334 -179.92 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.503 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 3.4 ptt? -136.03 -42.58 0.65 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.503 ' N ' ' CG ' ' A' ' 29' ' ' MET . 5.4 t60 -112.29 10.19 20.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.568 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.407 ' O ' ' O ' ' A' ' 30' ' ' HIS . 0.2 OUTLIER -58.54 -157.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.342 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 176.11 59.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 -179.93 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -101.82 53.8 0.81 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 110.302 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 110.99 179.976 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.484 ' O ' ' CB ' ' A' ' 23' ' ' ARG . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.484 ' CB ' ' O ' ' A' ' 22' ' ' ALA . 0.0 OUTLIER 159.69 45.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.426 1.079 . . . . 0.0 110.332 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.538 ' O ' HG12 ' A' ' 25' ' ' ILE . 11.7 m-20 -153.32 -67.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.538 HG12 ' O ' ' A' ' 24' ' ' ASP . 0.1 OUTLIER 161.69 -43.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.52 1.137 . . . . 0.0 109.307 -179.909 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.688 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.1 mp -138.41 17.41 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.414 1.071 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.427 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 36.6 tt0 65.8 5.48 3.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.438 1.086 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.631 ' C ' ' H ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER 166.17 41.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.588 1.18 . . . . 0.0 110.255 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.552 ' O ' ' CB ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER -66.36 21.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.428 1.08 . . . . 0.0 111.031 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.631 ' H ' ' C ' ' A' ' 28' ' ' ARG . 8.3 t60 92.6 40.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.561 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.668 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 0.3 OUTLIER -85.71 -103.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.589 1.181 . . . . 0.0 109.267 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.668 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 8.7 tpp180 98.69 9.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.107 . . . . 0.0 110.307 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.589 ' CD ' ' N ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -172.73 92.4 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.302 -179.953 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.562 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.452 1.095 . . . . 0.0 111.033 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.437 ' O ' ' CD ' ' A' ' 23' ' ' ARG . . . . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.605 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 2.5 mmm180 -145.07 24.42 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.31 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.605 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 2.0 m-20 145.96 -72.82 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.258 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.446 HG22 ' CD1' ' A' ' 26' ' ' ILE . 35.7 mm -144.45 -44.46 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.446 ' CD1' HG22 ' A' ' 25' ' ' ILE . 2.7 mp -136.04 50.81 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.384 1.053 . . . . 0.0 109.363 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.437 ' HG3' ' CG ' ' A' ' 23' ' ' ARG . 20.0 tt0 55.57 14.14 1.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.506 ' CD ' ' OD2' ' A' ' 24' ' ' ASP . 0.2 OUTLIER 65.16 46.39 2.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.561 1.163 . . . . 0.0 110.299 -179.915 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.452 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 3.3 ptt? -127.1 -39.34 1.93 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 111.036 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.452 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.7 OUTLIER -125.32 13.39 8.25 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.484 1.115 . . . . 0.0 109.583 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.459 ' CD2' ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -57.8 -159.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.491 ' HG2' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -171.15 -47.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.566 1.166 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 49.42 72.17 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.353 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.491 ' CE2' ' HG2' ' A' ' 32' ' ' ARG . 9.3 m-85 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 111.008 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 23' ' ' ARG . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.234 -0.654 . . . . 0.0 109.234 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.459 ' CB ' ' O ' ' A' ' 22' ' ' ALA . 1.0 OUTLIER 161.33 45.95 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.123 . . . . 0.0 110.311 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.605 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.1 OUTLIER -158.84 -71.63 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.11 . . . . 0.0 109.364 179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.605 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 1.0 OUTLIER 167.07 -40.72 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 109.303 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.507 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 4.0 mt -136.08 26.0 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.585 1.178 . . . . 0.0 109.282 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.419 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 44.7 tt0 66.11 4.99 3.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.272 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 30' ' ' HIS . 4.7 ppt_? 170.54 36.01 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 0.0 110.277 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.401 ' C ' ' O ' ' A' ' 28' ' ' ARG . 8.2 ptt? -37.4 -29.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.477 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -174.08 33.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.095 . . . . 0.0 109.615 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.478 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 7.2 mt -99.49 -167.4 1.46 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.439 1.087 . . . . 0.0 109.326 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.478 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 82.64 28.46 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.24 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.559 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -100.97 52.66 0.85 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 110.295 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 5.6 p90 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 110.948 -179.975 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.468 ' CB ' ' HB3' ' A' ' 29' ' ' MET . . . . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.535 ' CG ' ' O ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -98.17 88.17 4.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.361 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -175.77 -62.91 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.408 ' O ' ' CG2' ' A' ' 25' ' ' ILE . 4.1 mp -143.45 -0.65 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.16 . . . . 0.0 109.312 179.939 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.561 ' O ' ' CB ' ' A' ' 27' ' ' GLN . 30.3 mm -84.67 22.92 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.561 ' CB ' ' O ' ' A' ' 26' ' ' ILE . 34.5 tt0 91.72 7.84 0.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.561 1.163 . . . . 0.0 110.277 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.516 ' O ' ' N ' ' A' ' 31' ' ' LEU . 1.7 mtt85 76.38 40.78 0.22 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 110.24 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.504 ' CG ' ' O ' ' A' ' 28' ' ' ARG . 3.8 ptp 42.54 26.54 0.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 111.008 179.921 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.41 ' N ' ' C ' ' A' ' 28' ' ' ARG . 12.0 t60 78.72 41.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 109.625 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.516 ' N ' ' O ' ' A' ' 28' ' ' ARG . 4.0 mt -84.28 -166.12 1.35 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.26 -50.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.31 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 67.36 55.39 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.308 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 7.0 m-85 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 0.0 111.087 179.962 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . 0.474 ' CG ' ' O ' ' A' ' 23' ' ' ARG . 0.5 OUTLIER -93.29 50.49 1.51 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.319 179.941 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.538 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 2.8 m-20 -136.05 -78.66 0.42 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.541 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 20.5 mm -147.93 -62.93 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 109.242 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.541 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 5.6 mm -138.77 48.98 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.347 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.528 ' O ' ' CB ' ' A' ' 28' ' ' ARG . 1.1 tm0? 59.42 10.51 1.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 110.28 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.528 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER 85.83 30.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 110.305 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.468 ' HE1' ' CD1' ' A' ' 31' ' ' LEU . 15.0 ptt? 37.78 29.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.955 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 28' ' ' ARG . 17.1 t60 74.32 49.73 0.11 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.539 1.15 . . . . 0.0 109.588 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.514 ' N ' ' O ' ' A' ' 28' ' ' ARG . 5.7 mt -94.91 -167.78 1.7 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.242 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.6 tmm_? -177.18 77.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.409 1.068 . . . . 0.0 110.267 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -112.72 43.69 1.62 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 110.341 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 110.992 -179.982 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.231 -0.655 . . . . 0.0 109.231 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -93.36 55.66 2.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.517 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -141.98 -74.88 0.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.517 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 8.0 mm -143.6 -53.47 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.095 . . . . 0.0 109.256 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.608 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 3.8 mp -154.15 36.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 36.9 tt0 65.96 1.95 2.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.589 1.181 . . . . 0.0 110.26 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.452 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.2 mtt180 -135.48 -32.92 0.9 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 0.0 110.225 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 6.2 ptt? 38.32 29.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.452 ' N ' ' O ' ' A' ' 28' ' ' ARG . 19.1 t60 65.87 59.87 0.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.657 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mt -80.0 -166.93 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 -179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 18.3 mmm-85 -99.56 -64.08 1.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 110.287 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.3 tp-100 40.34 57.9 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.321 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.603 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.977 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.4 mtt-85 -93.75 50.87 1.49 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.1 . . . . 0.0 110.268 179.954 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.34 -75.58 0.49 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.092 . . . . 0.0 109.307 179.951 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.521 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -151.6 -50.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.755 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.1 mp -145.45 24.56 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 0.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.418 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 2.5 tt0 74.32 13.76 3.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.302 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.583 ' C ' ' CG ' ' A' ' 29' ' ' MET . 0.0 OUTLIER 171.0 -17.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.176 . . . . 0.0 110.299 179.991 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.583 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER 74.78 -27.97 0.19 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.995 -179.997 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.524 ' CB ' ' O ' ' A' ' 29' ' ' MET . 1.1 m-70 161.2 -20.74 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.406 1.066 . . . . 0.0 109.614 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.404 ' O ' ' O ' ' A' ' 30' ' ' HIS . 0.1 OUTLIER -56.1 -165.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.956 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.404 ' C ' ' NE2' ' A' ' 33' ' ' GLN . 0.2 OUTLIER 170.78 82.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.299 -179.973 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.404 ' NE2' ' C ' ' A' ' 32' ' ' ARG . 0.8 OUTLIER -128.79 63.6 1.46 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 110.337 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 111.013 -179.997 . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.48 ' CB ' ' HB2' ' A' ' 27' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.11 55.79 2.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.319 179.974 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.548 ' O ' ' CG2' ' A' ' 25' ' ' ILE . 0.4 OUTLIER -140.27 -77.32 0.32 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.548 ' CG2' ' O ' ' A' ' 24' ' ' ASP . 1.3 pp -178.54 37.31 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.428 1.08 . . . . 0.0 109.33 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.604 ' O ' ' N ' ' A' ' 29' ' ' MET . 0.0 OUTLIER -128.08 -39.82 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 0.0 109.327 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.48 ' HB2' ' CB ' ' A' ' 22' ' ' ALA . 1.1 tm0? -44.05 -18.49 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.404 1.065 . . . . 0.0 110.311 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.508 ' N ' ' C ' ' A' ' 26' ' ' ILE . 28.2 mtt180 -122.09 5.24 9.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.435 1.084 . . . . 0.0 110.274 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.604 ' N ' ' O ' ' A' ' 26' ' ' ILE . 5.6 ptt? 36.58 32.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.013 179.911 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.445 ' N ' ' O ' ' A' ' 28' ' ' ARG . 11.5 t60 67.55 55.32 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 109.581 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.471 ' CD2' ' HB3' ' A' ' 28' ' ' ARG . 0.1 OUTLIER -57.87 -159.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 -179.97 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.429 ' N ' ' CG ' ' A' ' 31' ' ' LEU . 3.8 tpm_? -53.97 -56.51 17.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.415 1.072 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.78 59.16 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.254 179.942 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . 0.589 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 111.054 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.475 ' CA ' ' HB2' ' A' ' 27' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.14 51.42 1.65 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.273 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.607 ' O ' ' CG2' ' A' ' 25' ' ' ILE . 0.3 OUTLIER -134.65 -77.75 0.46 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.497 1.123 . . . . 0.0 109.385 179.974 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.607 ' CG2' ' O ' ' A' ' 24' ' ' ASP . 0.7 OUTLIER 177.62 39.5 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.127 . . . . 0.0 109.287 179.989 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.586 ' O ' ' N ' ' A' ' 29' ' ' MET . 1.4 pp -130.87 -37.33 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.475 ' HB2' ' CA ' ' A' ' 22' ' ' ALA . 3.0 tt0 -45.27 -17.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.619 1.199 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.501 ' N ' ' C ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -121.29 3.68 10.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 110.333 179.974 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.586 ' N ' ' O ' ' A' ' 26' ' ' ILE . 2.7 ptp 33.32 63.6 0.34 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 111.003 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' MET . 1.0 OUTLIER 38.8 48.22 1.32 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.675 -179.891 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.491 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 0.3 OUTLIER -66.82 -168.25 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.352 179.968 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.491 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 82.97 -7.43 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.374 -179.965 . . . . . . . . 3 3 . 1 . 023 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 38.97 71.43 0.17 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 110.33 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 4.0 p90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.44 1.087 . . . . 0.0 111.0 -179.926 . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . 0.471 ' HA ' ' CD1' ' A' ' 26' ' ' ILE . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.0 mmm180 -92.27 55.98 2.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 110.308 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . 0.559 ' O ' ' CG2' ' A' ' 25' ' ' ILE . 0.4 OUTLIER -141.05 -76.62 0.3 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.337 179.948 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 25' ' ' ILE . . . . . 0.559 ' CG2' ' O ' ' A' ' 24' ' ' ASP . 0.3 OUTLIER 176.0 38.98 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.364 -179.971 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 26' ' ' ILE . . . . . 0.574 ' O ' ' N ' ' A' ' 29' ' ' MET . 1.2 pp -129.52 -36.85 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.296 -179.971 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 27' ' ' GLN . . . . . 0.483 ' HA ' ' CD1' ' A' ' 31' ' ' LEU . 5.3 tt0 -46.79 -13.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.155 . . . . 0.0 110.302 -179.946 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 28' ' ' ARG . . . . . 0.526 ' N ' ' C ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -120.11 2.95 10.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.376 179.925 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 29' ' ' MET . . . . . 0.574 ' N ' ' O ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -78.57 -27.53 45.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 111.004 179.993 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 30' ' ' HIS . . . . . 0.499 ' N ' ' HG3' ' A' ' 29' ' ' MET . 0.1 OUTLIER 175.37 34.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.561 179.933 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 31' ' ' LEU . . . . . 0.483 ' CD1' ' HA ' ' A' ' 27' ' ' GLN . 7.2 mt -107.06 -169.53 1.56 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 109.283 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.46 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER 161.24 84.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 110.294 179.969 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 33' ' ' GLN . . . . . 0.604 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -112.28 -110.2 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 110.272 -179.985 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.558 1.161 . . . . 0.0 111.007 -179.978 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.5 mtt-85 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 37.96 52.8 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.086 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -92.86 1.51 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.221 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.527 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 0.0 OUTLIER -94.76 7.23 46.55 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.163 . . . . 0.0 109.307 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.478 HG22 ' CB ' ' A' ' 8' ' ' GLN . 2.1 mm -97.26 45.63 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.527 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.2 m-90 -54.5 -31.71 56.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 108.077 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 21.5 m-85 -87.38 40.29 0.92 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.528 1.143 . . . . 0.0 110.993 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.478 ' CB ' HG22 ' A' ' 5' ' ' ILE . 0.1 OUTLIER 171.26 40.34 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.308 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -134.36 71.43 1.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.494 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -127.31 -33.9 2.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.494 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 8.9 ttt-85 -63.45 -11.93 27.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.323 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -75.62 -0.3 20.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.425 ' HE3' ' CB ' ' A' ' 17' ' ' ARG . 4.1 tttp 173.03 72.46 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.408 ' O ' ' O ' ' A' ' 15' ' ' LYS . 37.4 p90 -80.03 55.45 2.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 108.09 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.463 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER 54.18 103.87 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 -179.946 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.463 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 1.2 mtpt 166.93 -31.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.31 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.425 ' CB ' ' HE3' ' A' ' 13' ' ' LYS . 0.7 OUTLIER -113.29 -20.57 11.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.303 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 7.3 p -54.82 -53.62 31.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.25 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.468 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 31.8 m-85 -49.48 -21.43 0.94 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 111.011 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.407 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.8 t-20 -69.92 -58.68 3.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 109.271 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -52.98 -55.27 24.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.43 1.081 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.94 -17.85 19.57 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.479 1.112 . . . . 0.0 109.2 -179.923 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.468 ' CG ' ' O ' ' A' ' 19' ' ' PHE . 4.2 mmt-85 -94.86 57.05 2.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 110.312 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.507 ' O ' ' CG2' ' A' ' 25' ' ' ILE . 1.3 m-20 -143.08 -72.37 0.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.507 ' CG2' ' O ' ' A' ' 24' ' ' ASP . 1.6 pp -161.84 -61.23 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.477 ' CD1' HD13 ' A' ' 25' ' ' ILE . 3.5 mt -136.08 49.1 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 109.35 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 63.25 7.84 3.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.279 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.451 ' NE ' ' OD1' ' A' ' 24' ' ' ASP . 1.1 mtt180 72.72 57.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.517 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 3.7 ptm -144.95 -43.41 0.23 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 110.958 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.517 ' N ' ' CG ' ' A' ' 29' ' ' MET . 8.5 t60 -95.44 9.89 38.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.557 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.424 ' CG ' ' N ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.59 -157.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.268 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.424 ' N ' ' CG ' ' A' ' 31' ' ' LEU . 0.1 OUTLIER -174.86 -44.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.292 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 42.41 73.59 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 179.917 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.568 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -87.7 39.02 0.86 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.977 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.452 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.6 tt0 -57.29 -160.23 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.444 1.09 . . . . 0.0 110.261 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.46 ' CD1' ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.49 -29.12 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.46 ' N ' ' CD1' ' A' ' 36' ' ' LEU . 4.1 pp . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.155 . . . . 0.0 109.248 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 14.6 mmt-85 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 83.4 mt-30 62.12 54.45 2.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 110.313 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.406 ' H ' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.5 3.1 9.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.579 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 6.4 mtmt -99.64 11.59 38.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.548 ' CG2' ' CB ' ' A' ' 8' ' ' GLN . 4.3 mm -85.02 -77.23 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.395 1.059 . . . . 0.0 109.313 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.579 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 3.5 m-90 71.93 -60.95 0.51 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 107.947 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.59 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -85.08 33.59 0.54 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 111.054 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.548 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 1.7 mt-30 177.27 36.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 110.332 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.423 ' ND2' ' HB ' ' A' ' 5' ' ' ILE . 0.3 OUTLIER -123.71 97.52 5.41 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.481 1.113 . . . . 0.0 109.242 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.461 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -172.05 -37.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.153 . . . . 0.0 110.306 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.561 ' HA ' ' CZ2' ' A' ' 14' ' ' TRP . 4.8 ttm-85 78.25 -33.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.431 1.082 . . . . 0.0 110.236 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.461 ' H ' ' C ' ' A' ' 10' ' ' ARG . 4.7 mtt -76.39 4.81 8.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 111.027 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.576 ' HB3' ' CE3' ' A' ' 14' ' ' TRP . 2.4 tptp -88.42 -56.41 3.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.576 ' CE3' ' HB3' ' A' ' 13' ' ' LYS . 14.1 p90 -91.75 50.31 1.68 Allowed 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.025 -1.102 . . . . 0.0 108.025 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 1.2 ttpp -73.31 99.5 2.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.594 1.184 . . . . 0.0 109.344 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 163.27 -29.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.472 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -115.14 -14.99 11.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 0.0 110.307 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.487 ' CG2' ' CD1' ' A' ' 14' ' ' TRP . 77.0 t -56.98 -59.05 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 36.6 m-85 -47.61 -21.28 0.34 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.472 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.8 t-20 -61.67 -60.76 3.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -86.79 -36.96 18.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.35 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.09 -22.05 2.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.168 . . . . 0.0 109.334 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.523 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -90.58 55.34 2.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 110.263 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.479 ' O ' HG13 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -144.14 -78.26 0.21 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.524 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 5.0 mp -151.76 -61.57 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.362 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.524 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 11.7 mm -136.85 51.97 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.365 179.907 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.407 ' HG3' ' NH1' ' A' ' 11' ' ' ARG . 2.0 tm0? 59.47 10.27 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 110.343 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 7.5 mtm180 66.93 43.78 2.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.1 . . . . 0.0 110.334 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.499 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 6.7 ptt? -127.27 -41.72 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 111.024 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.499 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.3 OUTLIER -108.45 8.66 27.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.548 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.414 HD22 ' CD1' ' A' ' 25' ' ' ILE . 1.2 mt -56.26 -166.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -121.18 -46.26 2.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 110.272 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.8 tp-100 48.0 64.31 1.69 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.27 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 4.4 p90 -88.65 36.07 0.79 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 37' ' ' LEU . 2.3 tt0 -57.27 -160.29 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.373 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.441 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.1 pp -36.75 -33.77 0.06 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 19.3 mtp85 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.364 -0.235 . . . . 0.0 110.364 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.415 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 6.8 pt20 -149.88 64.1 0.98 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.246 -179.903 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.418 ' CD1' ' H ' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.1 2.85 9.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.345 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 6.9 mmtt -97.33 10.36 39.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.605 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 3.2 mm -87.12 -14.19 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.489 1.118 . . . . 0.0 109.331 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.605 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 19.9 m95 -132.48 -47.85 0.9 Allowed 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.503 ' O ' ' CZ ' ' A' ' 10' ' ' ARG . 20.4 t80 -66.58 -7.96 23.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 111.011 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -120.09 26.3 9.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 110.275 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.481 ' N ' ' HE ' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -95.99 32.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.503 ' CZ ' ' O ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -123.19 -6.21 8.32 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 110.327 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -99.91 -4.76 29.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.229 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -78.95 0.62 26.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 111.019 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 175.03 70.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.911 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.491 ' O ' ' CD ' ' A' ' 15' ' ' LYS . 38.7 p90 -77.97 56.73 1.63 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 108.035 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.502 ' O ' ' CE2' ' A' ' 19' ' ' PHE . 1.4 tptt 173.6 40.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.334 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.458 ' CD ' ' O ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -80.27 54.32 1.96 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -166.69 -41.99 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.109 . . . . 0.0 110.328 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.469 ' CG1' ' N ' ' A' ' 19' ' ' PHE . 5.0 p -46.75 -50.96 5.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 109.263 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.502 ' CE2' ' O ' ' A' ' 15' ' ' LYS . 32.9 m-85 -49.88 -21.52 1.19 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.491 1.119 . . . . 0.0 111.041 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.1 t-20 -72.38 -57.34 4.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -52.62 -57.58 9.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.31 -18.71 11.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.471 1.107 . . . . 0.0 109.251 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.485 ' CG ' ' O ' ' A' ' 19' ' ' PHE . 6.3 mmt85 -93.69 57.4 2.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.286 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -143.59 -73.9 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.468 ' CG2' HD12 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -157.35 -59.45 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.549 ' C ' ' H ' ' A' ' 28' ' ' ARG . 3.9 mt -136.03 38.19 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 0.0 109.269 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.431 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 60.4 tt0 68.48 -10.48 0.46 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.424 1.077 . . . . 0.0 110.272 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.549 ' H ' ' C ' ' A' ' 26' ' ' ILE . 7.9 mtt180 -151.91 7.68 0.48 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.421 ' C ' ' O ' ' A' ' 28' ' ' ARG . 5.2 ptm 36.14 47.66 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.971 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 16.2 t60 53.43 51.34 15.51 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.481 1.113 . . . . 0.0 109.61 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.2 mt -73.62 -164.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.576 1.173 . . . . 0.0 109.349 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -94.87 32.97 1.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 110.326 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.47 38.84 1.37 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.105 . . . . 0.0 110.27 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.581 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -86.63 41.38 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 111.028 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.451 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.4 tt0 -57.16 -160.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 110.27 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.461 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.71 -29.02 0.08 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.252 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.451 ' N ' ' C ' ' A' ' 35' ' ' GLU . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.917 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.478 ' N ' HD12 ' A' ' 3' ' ' ILE . 32.6 mt-30 65.43 64.59 0.59 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.751 ' N ' ' CD1' ' A' ' 3' ' ' ILE . 0.2 OUTLIER -81.79 5.5 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 8.3 mmtp -101.84 11.27 38.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.512 HG21 ' CD2' ' A' ' 6' ' ' TRP . 3.4 mm -58.88 -90.16 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.513 ' O ' ' CB ' ' A' ' 7' ' ' PHE . 0.1 OUTLIER -72.09 151.22 43.22 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.123 . . . . 0.0 108.038 179.96 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 1.0 OUTLIER 76.4 -6.07 2.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 110.964 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.45 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.9 OUTLIER -138.75 11.39 2.68 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.591 1.182 . . . . 0.0 110.249 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -104.17 66.49 0.82 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.492 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -128.02 -34.25 2.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.478 1.111 . . . . 0.0 110.291 -179.938 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.492 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 6.5 ttp180 -62.89 -12.56 25.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 110.276 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.1 ptt? -81.53 7.37 12.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 111.022 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -96.41 -65.5 0.96 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.488 1.118 . . . . 0.0 109.226 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.47 ' O ' ' CG ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -93.12 43.04 1.11 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 108.002 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.47 ' CG ' ' O ' ' A' ' 14' ' ' TRP . 2.6 mttt 178.99 76.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.411 1.07 . . . . 0.0 109.252 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -177.36 36.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.411 ' O ' ' N ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER 178.89 -37.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.584 1.178 . . . . 0.0 110.338 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -47.99 -45.46 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.256 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 17.9 m-85 -55.03 -20.94 10.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.956 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.411 ' N ' ' O ' ' A' ' 17' ' ' ARG . 13.4 t-20 -75.15 -56.23 4.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -55.09 -43.11 73.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.94 -16.68 62.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.105 . . . . 0.0 109.261 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.86 57.06 1.79 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 110.264 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.488 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -143.77 -72.2 0.29 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.258 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.488 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 1.0 OUTLIER -161.99 -60.95 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.486 ' CD1' HG23 ' A' ' 25' ' ' ILE . 4.1 mt -134.54 50.15 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? 61.59 8.69 2.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.445 ' NE ' ' OD1' ' A' ' 24' ' ' ASP . 3.6 mtt180 71.83 51.15 0.23 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.34 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.514 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 15.2 ptm -135.3 -42.82 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.954 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.514 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.3 t-80 -102.85 7.92 39.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.53 -179.93 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.459 HD23 ' CG2' ' A' ' 25' ' ' ILE . 3.5 mt -69.62 -164.99 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.379 179.916 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.427 ' HB3' ' NH1' ' A' ' 32' ' ' ARG . 1.1 mmm180 163.35 82.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 110.298 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.531 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -114.68 60.68 0.68 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.323 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.589 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -87.14 40.11 0.9 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 111.024 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.9 tt0 -57.11 -160.48 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.257 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.488 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.57 -29.04 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 179.935 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.441 ' N ' ' C ' ' A' ' 35' ' ' GLU . 2.3 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.327 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.6 ptt180 . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.318 -0.252 . . . . 0.0 110.318 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.465 ' HB2' ' CD1' ' A' ' 5' ' ' ILE . 28.5 pt20 -179.36 52.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.412 ' H ' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -96.25 4.22 9.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.3 5.27 47.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.432 1.082 . . . . 0.0 109.334 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.597 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 12.3 mt -87.15 -11.98 10.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.548 1.155 . . . . 0.0 109.277 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.597 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 15.5 m95 -128.48 -45.94 1.33 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 108.003 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.453 ' C ' ' NH2' ' A' ' 10' ' ' ARG . 2.0 t80 -79.8 7.04 9.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.098 . . . . 0.0 111.016 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -143.08 31.42 1.39 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.29 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -119.72 59.76 0.86 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.453 ' NH2' ' C ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -122.94 -6.14 8.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 110.352 179.93 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.58 ' HA ' ' CZ3' ' A' ' 14' ' ' TRP . 3.5 ttt180 -70.88 118.35 13.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.545 1.153 . . . . 0.0 110.265 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.519 ' CB ' ' O ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 82.27 2.5 1.28 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.566 ' HE3' ' CE1' ' A' ' 19' ' ' PHE . 0.3 OUTLIER -118.1 -34.52 4.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 109.311 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.58 ' CZ3' ' HA ' ' A' ' 11' ' ' ARG . 4.9 m95 41.24 28.63 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 107.964 179.93 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.488 ' N ' ' C ' ' A' ' 13' ' ' LYS . 4.1 mptt 65.26 -89.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.418 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 4.8 tttm 74.81 5.66 4.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 0.0 109.259 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.418 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 1.7 mtt85 77.91 24.54 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 110.286 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 16.0 t -71.12 -60.1 2.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.356 179.92 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.566 ' CE1' ' HE3' ' A' ' 13' ' ' LYS . 24.8 m-85 -49.83 -20.44 0.87 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 -68.11 -60.01 2.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.278 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -62.87 -48.62 78.23 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.498 1.124 . . . . 0.0 109.35 179.937 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.96 -19.29 6.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.8 mmt180 -91.65 53.41 2.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 110.26 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.55 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -142.61 -79.2 0.23 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.471 1.107 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.55 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 21.8 mm -148.38 -63.0 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.532 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 4.6 mm -138.53 54.24 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.439 ' NE2' ' O ' ' A' ' 27' ' ' GLN . 1.0 OUTLIER 62.81 7.86 2.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.262 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.46 ' HA ' ' CD1' ' A' ' 31' ' ' LEU . 4.4 mtp180 70.98 59.64 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 110.227 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.511 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 12.1 ptt? -152.32 -43.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 111.003 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.511 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.9 OUTLIER -94.3 6.61 48.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.615 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.525 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 0.1 OUTLIER -62.13 -168.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.41 1.069 . . . . 0.0 109.35 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.525 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.5 OUTLIER 86.44 -17.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 110.345 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 32' ' ' ARG . 1.8 mp0 37.89 62.13 0.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 19.3 p90 -69.28 -8.01 42.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.935 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.531 ' C ' ' H ' ' A' ' 37' ' ' LEU . 3.6 tt0 -71.83 164.82 25.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.316 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.527 ' CD2' ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.5 -37.2 0.32 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.58 1.175 . . . . 0.0 109.273 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.531 ' H ' ' C ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.354 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -133.35 62.43 1.66 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.54 1.15 . . . . 0.0 110.332 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.594 ' O ' ' CZ2' ' A' ' 6' ' ' TRP . 0.2 OUTLIER -89.32 -3.45 9.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.918 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.684 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER 58.51 21.04 8.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 0.0 109.263 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.684 ' C ' ' O ' ' A' ' 4' ' ' LYS . 45.1 mt 13.18 66.42 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 -179.945 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.594 ' CZ2' ' O ' ' A' ' 3' ' ' ILE . 4.0 m-90 -66.72 -38.64 87.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 108.047 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -85.13 42.38 0.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.385 1.053 . . . . 0.0 111.012 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.527 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 3.0 mt-30 173.0 39.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.284 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -136.3 97.36 3.57 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.471 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 176.0 -34.68 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.557 1.161 . . . . 0.0 110.289 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.471 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 0.7 OUTLIER -52.82 -20.26 3.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 110.257 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.92 8.36 10.63 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.54 1.15 . . . . 0.0 111.027 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 ttmp? -129.42 10.95 5.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.66 ' C ' ' CE3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -86.78 50.59 2.04 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.926 -1.138 . . . . 0.0 107.926 -179.937 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.561 ' HB2' ' CZ3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -150.66 142.49 23.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.145 . . . . 0.0 109.341 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.11 5.6 40.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.47 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 8.8 mtm180 -80.8 -20.72 41.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 110.322 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 24.6 t -50.1 -54.17 9.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.355 1.035 . . . . 0.0 109.359 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 15.7 m-85 -49.54 -21.46 0.98 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.931 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.47 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -70.6 -58.27 3.86 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.447 1.092 . . . . 0.0 109.333 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.47 ' OD1' ' CG ' ' A' ' 28' ' ' ARG . 0.6 OUTLIER -49.25 -33.25 12.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.37 179.943 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.09 -21.64 9.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.3 mpp_? -93.07 54.67 2.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.449 ' OD2' ' NE ' ' A' ' 28' ' ' ARG . 1.3 m-20 -137.86 -72.17 0.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.191 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.518 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 0.5 OUTLIER -161.25 -62.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.518 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 8.5 mm -135.71 53.24 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.4 1.063 . . . . 0.0 109.327 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.423 ' O ' ' HB2' ' A' ' 28' ' ' ARG . 3.5 tm0? 61.9 10.57 3.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 110.305 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.47 ' CG ' ' OD1' ' A' ' 21' ' ' ASP . 6.2 mtp180 70.15 41.63 1.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.296 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.518 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 15.2 ptt? -120.17 -42.74 2.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.093 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.518 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.8 t60 -84.36 7.41 19.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 109.629 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.441 ' HB3' ' NE2' ' A' ' 33' ' ' GLN . 0.2 OUTLIER -57.87 -161.56 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.557 ' O ' ' C ' ' A' ' 33' ' ' GLN . 1.8 tpp180 -61.99 -71.51 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.315 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.557 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 24.93 60.6 0.05 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.416 1.073 . . . . 0.0 110.239 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 4.9 p90 -87.77 36.66 0.77 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 110.994 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.457 ' O ' ' N ' ' A' ' 37' ' ' LEU . 2.0 tt0 -57.17 -160.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.294 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.451 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.1 pp -36.81 -33.74 0.06 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.457 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 68.1 mtt180 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 22.4 mt-30 64.98 61.05 0.78 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.577 1.173 . . . . 0.0 110.242 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.607 ' O ' ' CZ3' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -92.95 0.81 9.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.327 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.55 -6.5 41.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 8' ' ' GLN . 3.4 mt -112.93 79.74 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.607 ' CZ3' ' O ' ' A' ' 3' ' ' ILE . 3.6 m95 -41.52 -64.99 0.49 Allowed 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.991 -1.115 . . . . 0.0 107.991 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -42.45 -25.85 0.09 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.487 ' N ' ' O ' ' A' ' 5' ' ' ILE . 0.8 OUTLIER -101.38 41.0 1.23 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.447 1.092 . . . . 0.0 110.316 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.453 ' N ' ' O ' ' A' ' 6' ' ' TRP . 0.7 OUTLIER -143.42 15.89 1.84 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -179.929 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.447 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -169.45 -33.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.08 . . . . 0.0 110.36 179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.447 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 23.9 ttt180 -91.2 -2.67 57.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.54 1.15 . . . . 0.0 110.319 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.4 ttt -72.07 -2.71 19.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 179.72 -40.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 1.5 m-90 -84.96 61.47 6.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.133 . . . . 0.0 108.005 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.442 ' O ' ' CG1' ' A' ' 18' ' ' VAL . 0.0 OUTLIER -108.18 -86.98 0.5 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.4 ttmt 59.53 15.79 4.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.328 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.453 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 19.0 mtt-85 76.36 14.85 2.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.254 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.442 ' CG1' ' O ' ' A' ' 15' ' ' LYS . 4.2 p -48.03 -58.57 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 109.345 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 28.6 m-85 -53.01 -19.01 2.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 110.936 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.453 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.1 t-20 -77.21 -55.81 5.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 109.259 -179.916 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.446 ' OD2' ' NH1' ' A' ' 28' ' ' ARG . 4.5 m-20 -56.24 -47.69 77.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.379 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.11 -18.68 26.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.426 ' O ' ' CD ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -93.15 55.43 2.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.47 1.106 . . . . 0.0 110.278 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -140.76 -74.24 0.34 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.465 HG13 ' CG ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -155.25 -60.59 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.255 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.499 ' CG2' ' CB ' ' A' ' 30' ' ' HIS . 5.3 mp -146.77 49.49 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 64.25 8.63 4.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 110.353 -179.905 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.446 ' NH1' ' OD2' ' A' ' 21' ' ' ASP . 0.5 OUTLIER 69.09 56.66 0.39 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.519 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 8.2 ptm -148.44 -43.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.996 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.519 ' N ' ' CG ' ' A' ' 29' ' ' MET . 21.8 t60 -84.72 8.36 17.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.638 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.465 ' CG ' HG13 ' A' ' 25' ' ' ILE . 11.3 mt -67.1 -169.87 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.526 ' O ' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -97.79 -84.28 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.962 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.526 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 27.19 60.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.314 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.58 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -89.15 28.5 1.2 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.06 -16.1 59.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.122 . . . . 0.0 110.244 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.449 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -90.49 -21.27 21.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.464 1.102 . . . . 0.0 109.317 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.562 HD22 ' CD2' ' A' ' 34' ' ' TYR . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.377 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.494 ' CA ' HD13 ' A' ' 3' ' ' ILE . 28.0 mtt180 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.328 -0.249 . . . . 0.0 110.328 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 5.0 pt20 -83.79 47.01 1.23 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 110.241 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.494 HD13 ' CA ' ' A' ' 1' ' ' ARG . 0.1 OUTLIER -95.92 5.36 8.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.245 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.487 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 3.0 pttt -97.87 8.87 44.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.474 HD12 ' CH2' ' A' ' 6' ' ' TRP . 81.2 mt -58.54 -89.98 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.516 ' O ' ' CB ' ' A' ' 7' ' ' PHE . 0.1 OUTLIER -73.38 149.97 42.14 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.532 1.145 . . . . 0.0 108.04 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.516 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 2.3 t80 76.24 -6.21 2.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.426 1.079 . . . . 0.0 110.961 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.487 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.2 OUTLIER -138.48 11.18 2.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 110.299 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -104.14 8.5 36.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -134.94 -44.37 0.73 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.263 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.429 ' HB3' ' NH1' ' A' ' 11' ' ' ARG . 7.1 ttp-105 -50.74 -23.53 2.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.577 1.173 . . . . 0.0 110.284 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 5.1 ttt -77.07 3.22 12.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.575 1.172 . . . . 0.0 110.972 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.459 ' C ' ' N ' ' A' ' 15' ' ' LYS . 10.4 tttp 179.73 65.39 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.545 1.153 . . . . 0.0 109.33 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.518 ' O ' ' CB ' ' A' ' 15' ' ' LYS . 2.0 m-90 -45.41 -25.96 0.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 107.95 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.518 ' CB ' ' O ' ' A' ' 14' ' ' TRP . 7.5 ttpt 88.71 -43.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 109.358 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' LYS . 6.9 mmtp -39.82 -32.7 0.16 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.409 ' N ' ' C ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 68.47 22.07 7.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 110.258 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.446 ' CG1' ' N ' ' A' ' 19' ' ' PHE . 8.4 p -96.29 -54.0 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.514 ' CD2' ' CG ' ' A' ' 14' ' ' TRP . 31.3 m-85 -52.62 -19.64 2.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.483 ' C ' ' O ' ' A' ' 25' ' ' ILE . 9.1 t-20 -81.38 -52.87 6.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.256 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.421 ' HA ' ' CA ' ' A' ' 25' ' ' ILE . 6.5 p30 -80.03 34.51 0.3 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.478 1.112 . . . . 0.0 109.272 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.461 ' H ' ' C ' ' A' ' 20' ' ' ASN . . . -58.33 -31.03 67.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.639 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 4.1 tpt85 -136.12 21.69 3.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.275 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.639 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 3.6 m-20 144.44 -69.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.483 ' O ' ' C ' ' A' ' 20' ' ' ASN . 36.6 mm -147.18 -44.26 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.438 HD11 ' CG2' ' A' ' 25' ' ' ILE . 2.6 mp -136.3 47.55 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.484 ' HA ' ' CB ' ' A' ' 23' ' ' ARG . 0.9 OUTLIER 56.57 13.55 1.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.277 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.43 ' HB2' ' O ' ' A' ' 27' ' ' GLN . 5.2 mtt180 65.14 45.99 2.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.445 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 10.5 ptm -123.64 -38.36 2.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 110.99 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.445 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.1 t-80 -116.37 6.25 13.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 109.628 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -61.41 -164.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.132 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 10.3 tpp180 -83.07 -60.4 2.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.304 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 2.8 tp-100 39.66 58.89 1.95 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.554 1.158 . . . . 0.0 110.317 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.562 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -87.08 40.67 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.449 ' C ' ' N ' ' A' ' 37' ' ' LEU . 4.5 tt0 -60.11 -159.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.317 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.449 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.86 -28.84 0.08 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 109.257 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.449 ' N ' ' C ' ' A' ' 35' ' ' GLU . 2.4 mt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.341 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.334 -0.247 . . . . 0.0 110.334 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.5 pt20 -141.33 49.0 1.64 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.281 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -93.54 1.48 9.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.298 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.489 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -103.85 13.29 33.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.42 ' HB ' ' CE3' ' A' ' 6' ' ' TRP . 4.0 mm -57.39 -91.99 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.436 1.085 . . . . 0.0 109.376 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.503 ' O ' ' CB ' ' A' ' 7' ' ' PHE . 0.1 OUTLIER -72.25 150.38 43.68 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.503 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 0.6 OUTLIER 75.85 -5.61 2.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 1.103 . . . . 0.0 110.989 -179.939 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.489 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 4.5 mt-30 -139.46 12.18 2.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.167 . . . . 0.0 110.291 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -107.04 -20.66 13.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -134.0 -44.47 0.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.268 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.559 ' HA ' ' CZ2' ' A' ' 14' ' ' TRP . 3.1 ttt180 -51.31 -21.09 1.96 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 110.346 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.444 ' O ' ' CE ' ' A' ' 15' ' ' LYS . 2.6 ttp -80.91 7.41 10.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.6 1.187 . . . . 0.0 111.024 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.56 ' HB2' ' CE3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -89.12 -54.1 4.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 -179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.56 ' CE3' ' HB2' ' A' ' 13' ' ' LYS . 12.9 p90 -95.19 48.32 1.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.444 ' CE ' ' O ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -70.89 63.48 0.3 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.412 ' N ' ' O ' ' A' ' 14' ' ' TRP . 2.9 ttmm -65.92 -46.3 78.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.17 . . . . 0.0 109.321 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.59 24.53 0.88 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.437 1.086 . . . . 0.0 110.318 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 11.2 t -58.24 -61.39 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 109.297 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 12.2 m-85 -49.79 -20.39 0.85 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 111.029 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.501 ' C ' ' H ' ' A' ' 22' ' ' ALA . 6.7 t30 -83.57 -51.19 7.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.447 ' C ' ' N ' ' A' ' 23' ' ' ARG . 18.2 p30 -78.78 26.03 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.275 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.501 ' H ' ' C ' ' A' ' 20' ' ' ASN . . . -38.69 -31.67 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 109.317 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.564 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -175.09 52.45 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.137 . . . . 0.0 110.288 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.564 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 1.3 m-20 151.16 -78.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.364 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.483 ' O ' ' C ' ' A' ' 20' ' ' ASN . 4.1 mm -155.63 -39.96 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.096 . . . . 0.0 109.406 179.891 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.542 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 3.5 mt -133.16 33.18 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.587 1.179 . . . . 0.0 109.291 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.473 ' N ' ' O ' ' A' ' 20' ' ' ASN . 33.1 tt0 67.87 1.41 2.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.475 ' CB ' HD22 ' A' ' 31' ' ' LEU . 0.0 OUTLIER 164.52 37.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 110.352 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.422 ' HG3' ' N ' ' A' ' 30' ' ' HIS . 2.9 ptt? -44.8 -25.29 0.28 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 111.036 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.422 ' N ' ' HG3' ' A' ' 29' ' ' MET . 0.2 OUTLIER 168.53 41.3 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.428 1.08 . . . . 0.0 109.604 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.484 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.55 -157.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 109.292 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.484 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 1.1 mmm180 159.08 -43.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.133 . . . . 0.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.636 ' NE2' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.64 48.83 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.353 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.584 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -68.35 50.71 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.448 ' O ' ' C ' ' A' ' 36' ' ' LEU . 1.3 tt0 -57.15 -160.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.356 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.448 ' C ' ' O ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -36.78 -33.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 35' ' ' GLU . 1.7 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.37 1.044 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 16.2 mtt180 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.27 -0.27 . . . . 0.0 110.27 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -126.01 68.63 1.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.27 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.407 ' H ' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.61 2.41 9.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.519 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 87.9 mttt -93.29 6.37 48.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.468 HG21 ' CB ' ' A' ' 8' ' ' GLN . 3.5 mm -90.43 41.36 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.284 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.519 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.3 m-90 -47.08 -26.61 1.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 108.062 179.92 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.437 ' N ' ' C ' ' A' ' 5' ' ' ILE . 59.1 m-85 -87.98 36.44 0.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 111.066 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.468 ' CB ' HG21 ' A' ' 5' ' ' ILE . 4.5 tt0 -177.69 35.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 110.311 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -126.57 101.89 6.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.314 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.51 ' C ' ' H ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -171.28 -37.15 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.456 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 2.6 tpt180 69.99 -44.04 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 110.265 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.51 ' H ' ' C ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -75.65 6.65 4.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER 177.1 64.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.314 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.441 ' CD1' ' O ' ' A' ' 14' ' ' TRP . 34.2 p90 -70.92 58.5 0.21 Allowed 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.486 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.7 OUTLIER -176.85 -133.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 -179.907 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.486 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 87.0 -53.72 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.2 ptt-85 -158.22 25.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 52.6 t -74.09 -58.72 4.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 20.2 m-85 -49.43 -21.0 0.8 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 111.064 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.473 ' O ' ' N ' ' A' ' 27' ' ' GLN . 4.2 t-20 -85.94 -49.57 7.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.421 1.075 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.473 ' O ' ' C ' ' A' ' 22' ' ' ALA . 0.5 OUTLIER -87.32 21.49 2.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.499 ' O ' ' CD ' ' A' ' 23' ' ' ARG . . . -35.39 -40.07 0.14 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.499 ' CD ' ' O ' ' A' ' 22' ' ' ALA . 0.3 OUTLIER 168.71 42.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.521 ' O ' ' CB ' ' A' ' 25' ' ' ILE . 0.5 OUTLIER -152.68 -66.85 0.16 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.96 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.521 ' CB ' ' O ' ' A' ' 24' ' ' ASP . 0.1 OUTLIER 161.97 -47.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.354 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.513 ' CD1' ' CG2' ' A' ' 25' ' ' ILE . 4.0 mt -136.19 29.94 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.473 ' N ' ' O ' ' A' ' 20' ' ' ASN . 10.9 tt0 68.35 -0.67 2.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.507 ' O ' ' N ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -176.46 24.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.451 ' C ' ' O ' ' A' ' 28' ' ' ARG . 8.6 ptm 33.94 34.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.96 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 28' ' ' ARG . 9.6 t60 66.24 54.17 0.97 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.571 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.507 ' N ' ' O ' ' A' ' 28' ' ' ARG . 6.7 mt -98.84 -168.72 1.67 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 109.237 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -165.2 48.04 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 50.12 65.16 1.51 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.158 . . . . 0.0 110.288 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 9.6 p90 -77.8 -8.37 57.92 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 0.0 110.983 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.514 ' C ' ' H ' ' A' ' 37' ' ' LEU . 1.8 tt0 -76.34 163.45 26.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 110.28 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.534 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.08 -38.4 0.38 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.571 1.169 . . . . 0.0 109.332 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.514 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.9 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.073 . . . . 0.0 109.277 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.2 ptt180 . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.316 -0.253 . . . . 0.0 110.316 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 22.2 pt20 -164.68 49.65 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 110.326 -179.926 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.598 ' O ' ' CZ2' ' A' ' 6' ' ' TRP . 0.2 OUTLIER -87.92 -4.61 10.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.348 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.678 ' O ' ' C ' ' A' ' 5' ' ' ILE . 42.5 mttt 58.56 21.08 8.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.678 ' C ' ' O ' ' A' ' 4' ' ' LYS . 1.3 mm 12.92 66.6 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.598 ' CZ2' ' O ' ' A' ' 3' ' ' ILE . 4.0 m-90 -66.73 -42.33 86.47 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 107.991 -1.115 . . . . 0.0 107.991 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.454 ' C ' ' NH2' ' A' ' 10' ' ' ARG . 54.4 t80 -82.39 46.05 1.01 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.964 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.473 ' HB3' ' CG2' ' A' ' 5' ' ' ILE . 0.1 OUTLIER 169.66 40.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 110.348 179.961 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -137.88 32.29 2.45 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.487 ' NE ' ' H ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -167.55 -39.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.332 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.509 ' HD2' ' CZ ' ' A' ' 19' ' ' PHE . 0.5 OUTLIER -64.27 -10.11 21.67 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.408 1.068 . . . . 0.0 110.296 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.38 28.21 0.99 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 111.039 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.63 -70.17 0.34 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.127 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.486 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -89.61 46.91 1.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 108.015 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 19.2 tttt -70.1 61.98 0.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -173.44 34.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.155 . . . . 0.0 109.305 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.405 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER 178.08 -35.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 0.0 110.232 179.942 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 14.8 m -45.37 -53.67 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.509 ' CZ ' ' HD2' ' A' ' 11' ' ' ARG . 37.8 m-85 -47.77 -22.44 0.54 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.128 . . . . 0.0 111.005 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.405 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 11.4 t-20 -78.0 -53.74 7.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.132 . . . . 0.0 109.309 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -50.56 -57.77 7.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 109.285 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.47 -20.0 6.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.397 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.44 57.38 3.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.328 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.466 ' O ' HG13 ' A' ' 25' ' ' ILE . 0.8 OUTLIER -147.27 -78.18 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.516 ' CG2' HG12 ' A' ' 26' ' ' ILE . 5.0 mp -151.66 -61.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.516 HG12 ' CG2' ' A' ' 25' ' ' ILE . 11.7 mm -136.83 48.8 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 8.6 tt0 62.28 7.44 2.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.433 ' HA ' ' CD1' ' A' ' 31' ' ' LEU . 8.9 mtm180 66.6 58.68 0.63 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.456 1.097 . . . . 0.0 110.33 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 5.3 ptp -156.21 -44.31 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 110.987 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.468 ' HB3' ' CG2' ' A' ' 26' ' ' ILE . 1.1 t60 -102.53 7.74 40.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.371 1.044 . . . . 0.0 109.606 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.47 HD21 ' CB ' ' A' ' 25' ' ' ILE . 0.2 OUTLIER -55.24 -167.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.437 1.086 . . . . 0.0 109.25 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.402 ' O ' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -150.11 22.16 0.86 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 0.0 110.332 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 32' ' ' ARG . 1.5 mp0 38.98 54.93 2.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.334 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 -64.34 -9.74 19.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 0.0 110.992 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.658 ' O ' ' N ' ' A' ' 37' ' ' LEU . 0.5 OUTLIER -79.97 -173.55 3.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.61 ' CD1' ' C ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER 36.86 23.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.658 ' N ' ' O ' ' A' ' 35' ' ' GLU . 24.7 mt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.457 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 25.5 mt-30 -138.83 47.81 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 110.276 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -97.67 3.32 10.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.08 9.31 43.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.572 ' O ' ' N ' ' A' ' 7' ' ' PHE . 6.6 mt -96.93 -17.82 6.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.513 ' CD1' ' O ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER 50.03 -88.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 108.036 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.572 ' N ' ' O ' ' A' ' 5' ' ' ILE . 6.6 m-30 -39.52 -26.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 111.009 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.48 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 3.0 tt0 -109.08 52.78 0.7 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.156 . . . . 0.0 110.309 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.44 ' HB2' ' O ' ' A' ' 6' ' ' TRP . 3.1 m-80 -139.05 14.14 2.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.474 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -169.66 -37.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.318 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.474 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.2 OUTLIER 68.62 -49.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.226 179.942 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.43 ' N ' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -66.77 1.11 1.97 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.918 -179.926 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.42 ' H ' ' C ' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -175.34 68.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.583 1.177 . . . . 0.0 109.336 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.48 ' HB2' ' CA ' ' A' ' 7' ' ' PHE . 31.9 p90 -70.54 58.29 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 107.986 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.414 ' N ' ' O ' ' A' ' 13' ' ' LYS . 3.1 mttt -159.07 98.5 1.46 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.322 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -92.86 26.01 2.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.419 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -113.22 -29.49 7.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.281 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -48.46 -45.9 14.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -56.42 -20.14 18.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 111.035 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.419 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.1 t-20 -72.39 -57.65 4.02 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.11 . . . . 0.0 109.264 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -50.22 -55.31 15.78 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.4 -19.71 6.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.49 56.96 3.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.312 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.544 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -145.02 -78.25 0.19 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.263 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.544 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 19.5 mm -147.12 -60.59 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.528 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 11.3 mm -137.01 33.72 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.404 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 39.7 tt0 67.06 -4.42 0.82 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.307 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.571 ' O ' ' N ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER -164.88 15.4 0.05 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.521 1.138 . . . . 0.0 110.292 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.554 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER 62.59 -57.42 0.14 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 111.02 179.921 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.571 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.1 OUTLIER -176.22 24.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.587 179.936 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.6 mt -84.79 -164.96 1.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 109.322 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.7 mmm180 -118.4 46.36 1.83 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.288 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -88.31 42.25 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 7.6 p90 -67.95 -7.82 31.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.14 . . . . 0.0 111.031 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.518 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -74.94 163.7 27.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.267 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.515 ' CD2' ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.75 -39.86 0.43 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.574 1.171 . . . . 0.0 109.307 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.518 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.7 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 63.1 mtt180 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.478 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 3.2 mm-40 -108.66 54.12 0.67 Allowed 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.453 1.096 . . . . 0.0 110.276 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.468 ' O ' ' NE1' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -100.28 8.49 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.264 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.7 tttp -107.89 18.48 21.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.478 ' CD1' ' HB3' ' A' ' 2' ' ' GLN . 8.4 mt -92.19 26.26 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.553 1.158 . . . . 0.0 109.281 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.475 ' O ' ' CB ' ' A' ' 7' ' ' PHE . 3.3 m95 -105.44 155.14 19.43 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.475 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 1.9 t80 74.49 -7.32 1.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -151.13 16.82 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 110.231 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.445 ' ND2' ' CG2' ' A' ' 5' ' ' ILE . 2.0 t-20 -61.48 -69.39 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.508 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -177.43 30.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.333 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -178.85 -34.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.268 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.401 ' SD ' ' CB ' ' A' ' 9' ' ' ASN . 0.1 OUTLIER -72.42 3.78 4.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.995 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.7 tmtm? -90.82 -65.34 1.02 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.4 ' O ' ' C ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -93.45 45.16 1.15 Allowed 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.993 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.506 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.1 OUTLIER -39.65 -81.08 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.506 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 2.1 ttpp 88.14 -44.96 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.327 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.55 -20.29 50.97 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.561 1.163 . . . . 0.0 110.305 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.533 HG12 ' CD1' ' A' ' 19' ' ' PHE . 10.6 p -65.46 -52.9 45.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.474 1.109 . . . . 0.0 109.376 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.533 ' CD1' HG12 ' A' ' 18' ' ' VAL . 6.6 m-85 -50.46 -20.7 1.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 111.044 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -63.7 -62.75 1.45 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.349 179.913 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 22' ' ' ALA . 1.5 m-20 -94.07 8.25 42.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.572 1.17 . . . . 0.0 109.302 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 18' ' ' VAL . . . -40.52 -48.55 2.84 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.416 1.073 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 170.49 45.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.58 1.175 . . . . 0.0 110.26 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.586 ' O ' ' HB ' ' A' ' 25' ' ' ILE . 0.7 OUTLIER -118.95 -47.68 2.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.586 ' HB ' ' O ' ' A' ' 24' ' ' ASP . 0.2 OUTLIER 91.08 -25.37 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.531 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 3.5 mt -139.33 21.77 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.466 ' O ' ' CB ' ' A' ' 28' ' ' ARG . 36.6 tt0 67.61 7.35 5.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.474 ' CB ' HD22 ' A' ' 31' ' ' LEU . 0.4 OUTLIER 160.72 39.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.293 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.478 ' CG ' ' O ' ' A' ' 24' ' ' ASP . 9.1 ptt? -46.49 -25.21 0.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.427 1.08 . . . . 0.0 110.999 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.411 ' CB ' ' O ' ' A' ' 29' ' ' MET . 0.1 OUTLIER 168.92 40.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.565 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.474 HD22 ' CB ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -58.6 -157.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.324 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.43 ' N ' ' CG ' ' A' ' 31' ' ' LEU . 6.1 tpm_? 179.31 -47.26 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.503 1.127 . . . . 0.0 110.347 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.401 ' NE2' HD11 ' A' ' 31' ' ' LEU . 0.0 OUTLIER 68.73 42.21 1.47 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 0.0 110.321 179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.454 ' CD1' ' N ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -68.08 -8.03 34.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.521 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -76.33 163.74 26.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.155 . . . . 0.0 110.286 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.531 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.72 -39.7 0.42 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.521 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.8 mt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 13.0 ptt180 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.48 ' CB ' HG13 ' A' ' 5' ' ' ILE . 1.1 pt20 -149.43 48.11 0.96 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.586 1.179 . . . . 0.0 110.317 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.41 ' H ' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -99.67 5.04 10.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.405 1.065 . . . . 0.0 109.251 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.568 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 5.1 mtpt -141.1 18.72 2.27 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.557 1.16 . . . . 0.0 109.29 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.524 ' CG2' ' CB ' ' A' ' 8' ' ' GLN . 3.7 mm -86.03 -80.32 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.568 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 3.3 m-90 73.74 -60.3 0.53 Allowed 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -87.27 36.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 110.934 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.524 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 0.2 OUTLIER 176.13 38.5 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 110.307 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.484 ' C ' HD21 ' A' ' 9' ' ' ASN . 0.4 OUTLIER -122.44 106.65 11.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.241 -179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.453 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 176.84 -34.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 110.315 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.453 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -60.1 -14.31 16.25 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.125 . . . . 0.0 110.262 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.42 -2.88 34.14 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.469 1.106 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.08 71.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 39.0 p90 -77.12 56.88 1.32 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 107.988 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.565 ' HB3' ' CZ ' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -129.65 21.45 5.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.333 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 19.4 mmtt -79.38 57.23 2.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.253 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.482 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -175.68 -37.77 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.459 1.099 . . . . 0.0 110.268 179.911 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.459 ' CG1' ' N ' ' A' ' 19' ' ' PHE . 7.6 p -60.21 -53.68 45.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.565 ' CZ ' ' HB3' ' A' ' 15' ' ' LYS . 14.2 m-85 -53.63 -22.12 8.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 110.982 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.482 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 63.6 t-20 -40.64 -73.12 0.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.43 1.081 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.47 ' HA ' ' CA ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -94.9 24.29 4.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 43.51 26.85 0.12 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.449 1.093 . . . . 0.0 109.358 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.44 ' N ' ' C ' ' A' ' 21' ' ' ASP . 0.5 OUTLIER 69.04 46.52 0.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.098 . . . . 0.0 110.344 -179.916 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.455 ' O ' HG12 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -125.6 -79.84 0.61 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.392 1.057 . . . . 0.0 109.356 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.467 ' CG2' ' CD1' ' A' ' 26' ' ' ILE . 1.0 OUTLIER -161.04 -64.74 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.467 ' CD1' ' CG2' ' A' ' 25' ' ' ILE . 3.8 mt -136.58 41.76 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.417 1.073 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.5 ' O ' ' CD ' ' A' ' 28' ' ' ARG . 46.7 tt0 66.13 6.57 4.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.444 1.09 . . . . 0.0 110.267 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.5 ' CD ' ' O ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER 72.46 50.93 0.18 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.334 -179.92 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.503 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 3.4 ptt? -136.03 -42.58 0.65 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.503 ' N ' ' CG ' ' A' ' 29' ' ' MET . 5.4 t60 -112.29 10.19 20.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.568 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.407 ' O ' ' O ' ' A' ' 30' ' ' HIS . 0.2 OUTLIER -58.54 -157.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.342 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 176.11 59.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 -179.93 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.507 ' O ' ' CD1' ' A' ' 36' ' ' LEU . 1.9 mp0 -101.82 53.8 0.81 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 110.302 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 -66.62 -7.53 21.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -56.68 -23.75 44.01 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.518 1.136 . . . . 0.0 110.3 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.519 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -119.71 -9.83 9.68 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.492 1.12 . . . . 0.0 109.355 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.444 ' N ' HD12 ' A' ' 36' ' ' LEU . 4.2 pp . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.453 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 4.9 mt-30 -125.23 51.76 1.66 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.454 1.096 . . . . 0.0 110.362 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.442 ' O ' ' NE1' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -93.72 1.55 9.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.464 1.102 . . . . 0.0 109.335 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.572 ' HG3' ' CH2' ' A' ' 6' ' ' TRP . 0.9 OUTLIER -93.91 6.57 48.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 109.306 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.468 ' CG2' ' HB3' ' A' ' 8' ' ' GLN . 7.0 mt -102.71 47.59 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 0.0 109.297 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.572 ' CH2' ' HG3' ' A' ' 4' ' ' LYS . 1.0 OUTLIER -57.89 -44.56 86.81 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.474 1.109 . . . . 0.0 108.022 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.41 ' O ' ' CG ' ' A' ' 12' ' ' MET . 3.7 t80 -63.95 -10.38 20.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 111.011 179.924 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.468 ' HB3' ' CG2' ' A' ' 5' ' ' ILE . 4.1 tt0 -154.92 66.05 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.277 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.452 ' ND2' ' O ' ' A' ' 5' ' ' ILE . 0.3 OUTLIER -111.49 -79.48 0.58 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.556 ' HA ' ' CZ3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -146.19 5.9 0.98 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.404 ' NE ' HG22 ' A' ' 18' ' ' VAL . 38.1 ttp180 -114.91 -4.48 12.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.41 ' CG ' ' O ' ' A' ' 7' ' ' PHE . 9.5 tpt -89.3 17.74 5.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 111.001 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -166.33 -59.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 0.0 109.305 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.556 ' CZ3' ' HA ' ' A' ' 10' ' ' ARG . 2.1 m-90 -80.57 60.61 3.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 107.939 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.437 ' C ' ' O ' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -37.56 96.74 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 0.0 OUTLIER -86.05 44.56 1.14 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.542 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 2.3 mtt180 88.4 30.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 110.274 179.934 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.452 HG11 ' CD1' ' A' ' 19' ' ' PHE . 14.6 p -62.61 -55.33 24.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.452 ' CD1' HG11 ' A' ' 18' ' ' VAL . 9.6 m-85 -55.88 -18.1 8.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.135 . . . . 0.0 111.05 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.44 ' O ' ' N ' ' A' ' 27' ' ' GLN . 4.7 t-20 -85.8 -50.91 6.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.245 -179.931 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 23' ' ' ARG . 1.2 m-20 -89.25 23.09 2.6 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 0.0 109.299 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.484 ' O ' ' CB ' ' A' ' 23' ' ' ARG . . . -37.54 -32.56 0.05 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.136 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.484 ' CB ' ' O ' ' A' ' 22' ' ' ALA . 0.0 OUTLIER 159.69 45.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.426 1.079 . . . . 0.0 110.332 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.538 ' O ' HG12 ' A' ' 25' ' ' ILE . 11.7 m-20 -153.32 -67.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.538 HG12 ' O ' ' A' ' 24' ' ' ASP . 0.1 OUTLIER 161.69 -43.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.52 1.137 . . . . 0.0 109.307 -179.909 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.688 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.1 mp -138.41 17.41 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.414 1.071 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.44 ' N ' ' O ' ' A' ' 20' ' ' ASN . 36.6 tt0 65.8 5.48 3.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.438 1.086 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.631 ' C ' ' H ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER 166.17 41.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.588 1.18 . . . . 0.0 110.255 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.552 ' O ' ' CB ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER -66.36 21.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.428 1.08 . . . . 0.0 111.031 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.631 ' H ' ' C ' ' A' ' 28' ' ' ARG . 8.3 t60 92.6 40.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.561 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.668 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 0.3 OUTLIER -85.71 -103.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.589 1.181 . . . . 0.0 109.267 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.668 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 8.7 tpp180 98.69 9.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.107 . . . . 0.0 110.307 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.589 ' CD ' ' N ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -172.73 92.4 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.302 -179.953 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.562 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -84.74 44.34 1.05 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.452 1.095 . . . . 0.0 111.033 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 37' ' ' LEU . 1.6 tt0 -57.04 -160.77 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.467 1.105 . . . . 0.0 110.329 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.447 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.2 pp -36.83 -33.81 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.422 1.076 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.455 ' N ' ' O ' ' A' ' 35' ' ' GLU . 1.1 mt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.414 ' HD3' ' NH2' ' A' ' 10' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.465 ' N ' HD11 ' A' ' 3' ' ' ILE . 3.4 pt20 -102.0 69.34 1.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.446 1.091 . . . . 0.0 110.326 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.668 ' N ' ' CD1' ' A' ' 3' ' ' ILE . 0.4 OUTLIER -86.57 19.86 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 -179.961 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.559 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 1.4 ttpt 87.68 3.52 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.427 1.079 . . . . 0.0 109.274 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.555 ' O ' ' N ' ' A' ' 8' ' ' GLN . 1.4 mm -108.17 7.24 9.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.091 . . . . 0.0 109.328 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.559 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER -34.73 -54.59 0.56 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.566 1.166 . . . . 0.0 108.043 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -41.85 -46.42 3.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.99 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.555 ' N ' ' O ' ' A' ' 5' ' ' ILE . 29.6 tt0 -115.47 28.92 8.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.608 ' CB ' ' HD3' ' A' ' 10' ' ' ARG . 1.2 t-20 -31.15 -70.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.316 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.608 ' HD3' ' CB ' ' A' ' 9' ' ' ASN . 0.0 OUTLIER 171.74 -25.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 110.322 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.466 ' HG2' ' CB ' ' A' ' 15' ' ' LYS . 31.5 ttp180 -80.17 7.8 8.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.432 1.082 . . . . 0.0 110.281 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -88.51 28.83 1.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 110.982 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 tmtm? -152.31 -72.91 0.15 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.498 1.124 . . . . 0.0 109.424 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.444 ' HA ' ' CD2' ' A' ' 19' ' ' PHE . 1.9 m-90 -77.0 58.14 1.46 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.019 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.466 ' CB ' ' HG2' ' A' ' 11' ' ' ARG . 0.9 OUTLIER -175.44 45.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.473 ' CB ' ' HD3' ' A' ' 17' ' ' ARG . 8.8 mttp -87.65 -35.33 18.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.312 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.473 ' HD3' ' CB ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER 173.75 -32.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.314 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.449 ' N ' ' HG2' ' A' ' 17' ' ' ARG . 45.7 t -83.35 -64.27 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.444 ' CD2' ' HA ' ' A' ' 14' ' ' TRP . 35.2 m-85 -49.78 -19.67 0.7 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.999 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.5 ' C ' ' H ' ' A' ' 22' ' ' ALA . 7.2 t-20 -75.73 -55.14 5.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.434 1.084 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.51 34.04 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.5 ' H ' ' C ' ' A' ' 20' ' ' ASN . . . -54.68 -30.52 55.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.605 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 2.5 mmm180 -145.07 24.42 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.31 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.605 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 2.0 m-20 145.96 -72.82 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.258 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.471 ' O ' ' C ' ' A' ' 20' ' ' ASN . 35.7 mm -144.45 -44.46 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.446 ' CD1' HG22 ' A' ' 25' ' ' ILE . 2.7 mp -136.04 50.81 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.384 1.053 . . . . 0.0 109.363 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.437 ' HG3' ' CG ' ' A' ' 23' ' ' ARG . 20.0 tt0 55.57 14.14 1.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.506 ' CD ' ' OD2' ' A' ' 24' ' ' ASP . 0.2 OUTLIER 65.16 46.39 2.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.561 1.163 . . . . 0.0 110.299 -179.915 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.452 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 3.3 ptt? -127.1 -39.34 1.93 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 111.036 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.452 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.7 OUTLIER -125.32 13.39 8.25 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.484 1.115 . . . . 0.0 109.583 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.459 ' CD2' ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -57.8 -159.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.491 ' HG2' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -171.15 -47.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.566 1.166 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 49.42 72.17 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.353 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.491 ' CE2' ' HG2' ' A' ' 32' ' ' ARG . 9.3 m-85 -75.27 51.42 0.55 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 111.008 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.44 ' C ' ' N ' ' A' ' 37' ' ' LEU . 2.0 tt0 -57.17 -160.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 0.0 110.358 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.476 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -41.11 -28.68 0.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.44 ' N ' ' C ' ' A' ' 35' ' ' GLU . 1.5 mt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.7 mpp_? . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.36 -0.237 . . . . 0.0 110.36 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 34.2 mt-30 -144.53 50.28 1.29 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.12 . . . . 0.0 110.263 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -93.01 0.63 9.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.595 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.9 OUTLIER 69.32 13.8 8.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.348 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.666 ' O ' ' N ' ' A' ' 7' ' ' PHE . 62.0 mt 23.35 46.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.593 ' N ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER 51.71 -81.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 108.013 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.666 ' N ' ' O ' ' A' ' 5' ' ' ILE . 41.0 m-85 -51.92 -15.95 0.63 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 111.029 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' LYS . 1.9 tt0 -98.89 11.05 40.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.081 . . . . 0.0 110.312 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.556 ' HB2' ' O ' ' A' ' 6' ' ' TRP . 0.8 OUTLIER -90.64 39.52 0.98 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.298 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.507 ' O ' ' N ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -165.92 -38.44 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 -179.936 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.483 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 32.2 ttt180 66.12 -55.72 0.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.507 ' N ' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -54.4 -8.19 0.2 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 110.988 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.469 ' H ' ' C ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -163.09 71.08 0.26 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.1 . . . . 0.0 109.315 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.497 ' CD1' ' O ' ' A' ' 14' ' ' TRP . 27.5 p90 -71.02 57.8 0.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -48.89 104.62 0.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.314 179.919 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 0.7 OUTLIER 163.5 -31.4 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.298 -179.967 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.435 ' HB2' ' CD1' ' A' ' 14' ' ' TRP . 6.0 mmt-85 -130.92 4.38 4.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 110.358 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 10.6 p -59.8 -54.92 27.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.627 1.204 . . . . 0.0 109.37 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 33.5 m-85 -50.13 -21.14 1.18 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 111.042 179.893 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.521 ' O ' ' N ' ' A' ' 27' ' ' GLN . 3.7 t-20 -87.5 -44.81 11.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.456 ' O ' ' C ' ' A' ' 22' ' ' ALA . 0.5 OUTLIER -86.83 23.29 1.75 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 23' ' ' ARG . . . -36.52 -34.17 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.234 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.459 ' CB ' ' O ' ' A' ' 22' ' ' ALA . 1.0 OUTLIER 161.33 45.95 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.123 . . . . 0.0 110.311 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.605 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.1 OUTLIER -158.84 -71.63 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.11 . . . . 0.0 109.364 179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.605 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 1.0 OUTLIER 167.07 -40.72 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 109.303 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.507 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 4.0 mt -136.08 26.0 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.585 1.178 . . . . 0.0 109.282 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 20' ' ' ASN . 44.7 tt0 66.11 4.99 3.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.272 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 30' ' ' HIS . 4.7 ppt_? 170.54 36.01 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 0.0 110.277 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.401 ' C ' ' O ' ' A' ' 28' ' ' ARG . 8.2 ptt? -37.4 -29.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.477 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -174.08 33.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.095 . . . . 0.0 109.615 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.478 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 7.2 mt -99.49 -167.4 1.46 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.439 1.087 . . . . 0.0 109.326 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.478 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 82.64 28.46 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.24 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.559 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -100.97 52.66 0.85 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 110.295 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 5.6 p90 -66.5 -10.32 43.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 110.948 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.541 ' O ' ' CG ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -77.05 157.4 31.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.461 1.101 . . . . 0.0 110.272 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.541 ' CG ' ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 82.36 -38.4 0.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.313 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.487 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.313 -0.255 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 30.2 mt-30 -123.4 67.66 1.0 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.549 1.156 . . . . 0.0 110.319 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.411 ' H ' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.0 3.78 8.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 109.341 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.19 7.87 42.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.604 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 12.7 mt -92.92 -9.84 9.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.604 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 13.7 m95 -127.22 -44.63 1.57 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 108.003 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 5.5 t80 -86.51 23.52 1.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.071 179.939 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -158.17 26.16 0.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 110.286 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -127.75 109.52 11.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.352 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.457 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 174.04 -30.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.457 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 0.6 OUTLIER -81.17 47.14 0.98 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.28 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -121.43 0.89 10.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.947 -179.929 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.35 -56.99 0.8 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 -179.909 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -95.0 47.94 1.16 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 107.99 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.444 ' HB3' ' CG ' ' A' ' 11' ' ' ARG . 12.7 pttt -108.11 -20.87 13.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -65.08 -26.03 68.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.318 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 75.54 25.69 1.2 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.333 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.402 ' O ' ' N ' ' A' ' 22' ' ' ALA . 73.4 t -82.3 -57.0 5.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 19.8 m-85 -50.39 -20.59 1.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 110.956 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -77.07 -55.41 5.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.343 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -94.36 24.75 4.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.596 1.185 . . . . 0.0 109.336 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.468 ' CB ' ' HB3' ' A' ' 29' ' ' MET . . . -68.02 -29.2 68.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.535 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -98.17 88.17 4.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.361 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -175.77 -62.91 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.408 ' O ' ' CG2' ' A' ' 25' ' ' ILE . 4.1 mp -143.45 -0.65 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.16 . . . . 0.0 109.312 179.939 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.561 ' O ' ' CB ' ' A' ' 27' ' ' GLN . 30.3 mm -84.67 22.92 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.561 ' CB ' ' O ' ' A' ' 26' ' ' ILE . 34.5 tt0 91.72 7.84 0.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.561 1.163 . . . . 0.0 110.277 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.516 ' O ' ' N ' ' A' ' 31' ' ' LEU . 1.7 mtt85 76.38 40.78 0.22 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 110.24 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.504 ' CG ' ' O ' ' A' ' 28' ' ' ARG . 3.8 ptp 42.54 26.54 0.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 111.008 179.921 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.41 ' N ' ' C ' ' A' ' 28' ' ' ARG . 12.0 t60 78.72 41.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 109.625 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.516 ' N ' ' O ' ' A' ' 28' ' ' ARG . 4.0 mt -84.28 -166.12 1.35 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.26 -50.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.31 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 67.36 55.39 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.308 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 7.0 m-85 -63.05 -11.36 18.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 0.0 111.087 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.516 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -75.69 163.49 27.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.152 . . . . 0.0 110.323 179.936 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.524 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.05 -38.39 0.38 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.516 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.9 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.8 ptp180 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.345 -0.242 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 9.0 pt20 -148.86 49.43 0.99 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 110.283 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.406 ' H ' ' CD1' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -98.39 3.97 10.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.243 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.482 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 11.3 mmtt -105.3 14.68 28.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.442 1.089 . . . . 0.0 109.328 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.505 HG21 ' CE2' ' A' ' 6' ' ' TRP . 83.6 mt -60.05 -91.01 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.505 ' CE2' HG21 ' A' ' 5' ' ' ILE . 0.1 OUTLIER -78.9 -12.26 60.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 107.986 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.441 ' C ' ' NH2' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -83.32 4.93 25.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 111.043 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.482 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.9 OUTLIER -136.42 22.76 3.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 110.281 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.531 ' N ' ' HE ' ' A' ' 10' ' ' ARG . 0.5 OUTLIER -91.19 44.8 1.21 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.274 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.531 ' HE ' ' N ' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -137.36 3.47 2.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.28 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.453 ' HD3' ' N ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -96.32 -4.27 42.41 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.502 1.126 . . . . 0.0 110.312 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.453 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 2.8 ttt -73.27 -1.27 17.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 110.955 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.05 -44.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 179.931 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.405 ' C ' ' O ' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -92.34 55.81 2.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 108.036 179.941 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 26.5 mtmm -58.97 -86.3 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.343 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.51 -56.55 0.63 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.605 1.191 . . . . 0.0 109.324 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.682 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 2.1 mpt_? -82.57 -41.77 19.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 110.269 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.679 ' O ' ' N ' ' A' ' 20' ' ' ASN . 3.9 p 32.54 81.91 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.493 ' C ' ' O ' ' A' ' 18' ' ' VAL . 54.3 m-85 30.21 30.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.431 1.082 . . . . 0.0 111.0 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.682 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.1 t-20 -107.61 -50.03 3.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.471 ' HB2' ' CG ' ' A' ' 17' ' ' ARG . 1.4 m-20 -89.83 -37.51 14.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.07 -15.96 64.04 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.474 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.5 OUTLIER -93.29 50.49 1.51 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.319 179.941 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.538 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 2.8 m-20 -136.05 -78.66 0.42 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.541 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 20.5 mm -147.93 -62.93 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 109.242 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.541 ' CD1' ' O ' ' A' ' 25' ' ' ILE . 5.6 mm -138.77 48.98 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.347 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.528 ' O ' ' CB ' ' A' ' 28' ' ' ARG . 1.1 tm0? 59.42 10.51 1.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 110.28 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.528 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER 85.83 30.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 110.305 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.468 ' HE1' ' CD1' ' A' ' 31' ' ' LEU . 15.0 ptt? 37.78 29.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.955 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 28' ' ' ARG . 17.1 t60 74.32 49.73 0.11 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.539 1.15 . . . . 0.0 109.588 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.514 ' N ' ' O ' ' A' ' 28' ' ' ARG . 5.7 mt -94.91 -167.78 1.7 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.242 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.6 tmm_? -177.18 77.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.409 1.068 . . . . 0.0 110.267 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -112.72 43.69 1.62 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 110.341 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.4 ' O ' ' O ' ' A' ' 35' ' ' GLU . 3.2 m-85 -76.07 49.56 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 110.992 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.453 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.5 OUTLIER -59.19 -152.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.549 ' O ' ' C ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.48 -27.2 0.14 Allowed 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.549 ' C ' ' O ' ' A' ' 36' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.479 ' CA ' HD13 ' A' ' 3' ' ' ILE . 7.8 mmt85 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.501 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 2.2 pt20 -81.91 47.85 1.15 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 110.246 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.479 HD13 ' CA ' ' A' ' 1' ' ' ARG . 0.1 OUTLIER -89.68 3.31 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.357 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -95.15 9.64 38.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.501 ' O ' ' N ' ' A' ' 7' ' ' PHE . 21.6 mt -76.72 0.33 2.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.489 ' CD1' ' O ' ' A' ' 5' ' ' ILE . 0.2 OUTLIER 61.82 -80.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 179.955 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.501 ' N ' ' O ' ' A' ' 5' ' ' ILE . 64.6 m-85 -56.02 -16.41 4.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.107 . . . . 0.0 111.011 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.491 ' CB ' ' HB ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -110.64 25.49 11.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 110.209 -179.903 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.496 ' C ' ' CD ' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -103.1 106.48 17.01 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.557 ' HD3' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -171.24 -39.07 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.43 1.081 . . . . 0.0 110.284 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.2 -21.58 1.39 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.311 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.415 ' HG2' ' ND2' ' A' ' 9' ' ' ASN . 2.5 ptp -77.76 3.92 12.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 111.009 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.29 25.03 4.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.921 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.662 ' C ' ' CE3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -86.34 51.2 2.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 108.016 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.568 ' HB2' ' CZ3' ' A' ' 14' ' ' TRP . 9.4 mttp -171.49 40.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.391 1.057 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.401 ' HG3' ' N ' ' A' ' 17' ' ' ARG . 0.0 OUTLIER -92.27 -34.63 14.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.232 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.682 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 2.8 mtt-85 -97.47 -54.98 2.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 110.328 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.679 ' O ' ' N ' ' A' ' 20' ' ' ASN . 1.8 p 33.96 82.46 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 109.226 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.49 ' C ' ' O ' ' A' ' 18' ' ' VAL . 48.0 m-85 30.54 29.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 110.976 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.682 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.0 t-20 -109.06 -55.74 2.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.313 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.404 ' CB ' ' HD3' ' A' ' 17' ' ' ARG . 3.0 m-20 -59.2 -48.3 82.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.15 -17.72 29.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.231 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -93.36 55.66 2.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.517 ' O ' ' CD1' ' A' ' 25' ' ' ILE . 0.6 OUTLIER -141.98 -74.88 0.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.517 ' CD1' ' O ' ' A' ' 24' ' ' ASP . 8.0 mm -143.6 -53.47 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.095 . . . . 0.0 109.256 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.608 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 3.8 mp -154.15 36.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.427 ' CG ' ' CD ' ' A' ' 17' ' ' ARG . 36.9 tt0 65.96 1.95 2.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.589 1.181 . . . . 0.0 110.26 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.452 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.2 mtt180 -135.48 -32.92 0.9 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 0.0 110.225 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 6.2 ptt? 38.32 29.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.452 ' N ' ' O ' ' A' ' 28' ' ' ARG . 19.1 t60 65.87 59.87 0.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.657 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mt -80.0 -166.93 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 -179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 18.3 mmm-85 -99.56 -64.08 1.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 110.287 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.3 tp-100 40.34 57.9 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.321 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.603 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -86.73 40.97 0.93 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.977 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.438 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.0 OUTLIER -57.23 -160.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.286 -179.957 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.45 ' CD1' ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.63 -29.01 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.45 ' N ' ' CD1' ' A' ' 36' ' ' LEU . 1.5 mt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 8.3 ttt85 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.465 ' CB ' HG13 ' A' ' 5' ' ' ILE . 7.1 mt-30 55.06 49.15 18.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.155 . . . . 0.0 110.332 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.422 ' O ' ' ND2' ' A' ' 9' ' ' ASN . 0.1 OUTLIER -102.28 7.43 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 0.0 109.337 179.958 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.98 22.8 1.56 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 109.353 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.499 ' O ' ' N ' ' A' ' 7' ' ' PHE . 3.3 mm -88.41 11.6 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.466 ' CD1' ' C ' ' A' ' 5' ' ' ILE . 0.5 OUTLIER 64.05 -77.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 107.967 179.939 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.499 ' N ' ' O ' ' A' ' 5' ' ' ILE . 3.6 m-85 -59.44 -12.77 6.69 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.421 1.076 . . . . 0.0 110.945 -179.945 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.478 ' CB ' ' HB ' ' A' ' 5' ' ' ILE . 0.3 OUTLIER -108.98 23.16 14.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.277 -179.972 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.422 ' ND2' ' O ' ' A' ' 3' ' ' ILE . 0.3 OUTLIER -109.93 66.77 0.63 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.335 179.975 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.496 ' O ' ' CB ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -176.39 -33.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.957 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.48 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 14.2 ttm180 -80.47 49.4 1.15 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 110.242 -179.957 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -128.58 2.22 5.55 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.135 . . . . 0.0 111.001 179.92 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.427 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 178.85 46.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 179.972 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.447 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.7 OUTLIER 52.46 19.85 1.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 179.979 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 11.5 ttmt -42.64 105.86 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 109.296 179.963 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 1.9 tttt 164.14 -30.24 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.546 1.154 . . . . 0.0 109.32 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.521 ' O ' ' C ' ' A' ' 18' ' ' VAL . 0.0 OUTLIER -122.12 -39.44 2.59 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 110.373 179.921 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.618 ' O ' ' N ' ' A' ' 20' ' ' ASN . 2.2 p -29.66 95.67 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.515 ' N ' ' O ' ' A' ' 17' ' ' ARG . 33.7 m-85 34.2 27.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 0.0 111.005 -179.932 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.618 ' N ' ' O ' ' A' ' 18' ' ' VAL . 9.8 t-20 -96.7 -51.91 4.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . 0.465 ' N ' ' OD2' ' A' ' 21' ' ' ASP . 7.4 p-10 -52.03 -56.83 11.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 -179.931 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.99 -19.62 7.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.4 mtt-85 -93.75 50.87 1.49 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.1 . . . . 0.0 110.268 179.954 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.34 -75.58 0.49 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.092 . . . . 0.0 109.307 179.951 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.521 ' O ' ' CD1' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -151.6 -50.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.755 ' CG2' ' O ' ' A' ' 26' ' ' ILE . 1.1 mp -145.45 24.56 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 0.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.418 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 2.5 tt0 74.32 13.76 3.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.302 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.583 ' C ' ' CG ' ' A' ' 29' ' ' MET . 0.0 OUTLIER 171.0 -17.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.176 . . . . 0.0 110.299 179.991 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.583 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER 74.78 -27.97 0.19 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.995 -179.997 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.524 ' CB ' ' O ' ' A' ' 29' ' ' MET . 1.1 m-70 161.2 -20.74 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.406 1.066 . . . . 0.0 109.614 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.404 ' O ' ' O ' ' A' ' 30' ' ' HIS . 0.1 OUTLIER -56.1 -165.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.956 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.404 ' C ' ' NE2' ' A' ' 33' ' ' GLN . 0.2 OUTLIER 170.78 82.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.299 -179.973 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.404 ' NE2' ' C ' ' A' ' 32' ' ' ARG . 0.8 OUTLIER -128.79 63.6 1.46 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 110.337 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -75.15 51.36 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 111.013 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.413 ' C ' ' N ' ' A' ' 37' ' ' LEU . 4.5 tt0 -58.95 -158.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.167 . . . . 0.0 110.36 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.475 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -44.59 -26.28 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 -179.97 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.431 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.426 ' C ' ' CG ' ' A' ' 2' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.464 ' HB2' ' CD1' ' A' ' 5' ' ' ILE . 3.9 pt20 40.19 55.71 2.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.424 1.077 . . . . 0.0 110.282 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.4 ' CD1' ' H ' ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.23 1.82 9.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.595 1.184 . . . . 0.0 109.295 -179.985 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.515 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 0.0 OUTLIER -94.26 6.54 48.33 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.453 1.096 . . . . 0.0 109.31 179.987 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.464 ' CD1' ' HB2' ' A' ' 2' ' ' GLN . 11.2 mt -96.55 45.45 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.26 -179.956 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.515 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.3 m-90 -53.57 -34.14 57.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 108.015 179.963 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 41.0 t80 -86.8 41.81 0.98 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 -179.96 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 169.21 43.0 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.296 -179.995 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.42 ' N ' ' HD2' ' A' ' 10' ' ' ARG . 0.7 OUTLIER -136.94 95.07 3.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.223 179.988 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.459 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -169.5 -36.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.281 179.916 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.431 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.1 OUTLIER -64.04 -11.61 30.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.6 ptt? -81.45 7.59 11.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 110.936 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.13 -65.22 0.98 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.128 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.413 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -93.7 42.16 1.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.056 -1.09 . . . . 0.0 108.056 179.955 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.414 ' CG ' HG22 ' A' ' 18' ' ' VAL . 11.7 ttmt -178.05 81.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.64 -37.79 4.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.484 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.1 OUTLIER -159.92 26.61 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.615 1.197 . . . . 0.0 110.267 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.414 HG22 ' CG ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -42.82 -68.22 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.444 ' O ' ' NE ' ' A' ' 23' ' ' ARG . 13.2 m-85 -47.86 -20.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.107 . . . . 0.0 110.981 179.993 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.484 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 11.4 t-20 -79.2 -54.1 6.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -53.37 -44.25 68.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 -179.921 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.48 ' CB ' ' HB2' ' A' ' 27' ' ' GLN . . . -62.49 -20.72 64.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.444 ' NE ' ' O ' ' A' ' 19' ' ' PHE . 0.0 OUTLIER -91.11 55.79 2.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.319 179.974 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.548 ' O ' ' CG2' ' A' ' 25' ' ' ILE . 0.4 OUTLIER -140.27 -77.32 0.32 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.548 ' CG2' ' O ' ' A' ' 24' ' ' ASP . 1.3 pp -178.54 37.31 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.428 1.08 . . . . 0.0 109.33 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.604 ' O ' ' N ' ' A' ' 29' ' ' MET . 0.0 OUTLIER -128.08 -39.82 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 0.0 109.327 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.48 ' HB2' ' CB ' ' A' ' 22' ' ' ALA . 1.1 tm0? -44.05 -18.49 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.404 1.065 . . . . 0.0 110.311 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.508 ' N ' ' C ' ' A' ' 26' ' ' ILE . 28.2 mtt180 -122.09 5.24 9.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.435 1.084 . . . . 0.0 110.274 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.604 ' N ' ' O ' ' A' ' 26' ' ' ILE . 5.6 ptt? 36.58 32.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.013 179.911 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.445 ' N ' ' O ' ' A' ' 28' ' ' ARG . 11.5 t60 67.55 55.32 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 109.581 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.471 ' CD2' ' HB3' ' A' ' 28' ' ' ARG . 0.1 OUTLIER -57.87 -159.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 -179.97 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.429 ' N ' ' CG ' ' A' ' 31' ' ' LEU . 3.8 tpm_? -53.97 -56.51 17.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.415 1.072 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.78 59.16 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.254 179.942 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . 0.589 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -84.54 44.66 1.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 111.054 179.957 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.0 tt0 -57.5 -159.17 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.493 1.12 . . . . 0.0 110.307 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.478 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -43.88 -26.56 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.348 179.963 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 36' ' ' LEU . 1.3 mt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.441 1.088 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.469 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 0.8 OUTLIER -130.46 49.98 2.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.971 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -98.06 4.41 9.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.287 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.413 ' CB ' ' HB2' ' A' ' 8' ' ' GLN . 27.4 mmtt -122.28 26.93 8.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.605 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 69.7 mt -67.05 -9.99 10.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.466 1.104 . . . . 0.0 109.251 -179.924 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.605 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 14.4 m95 -127.87 -46.45 1.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 108.005 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 9.0 m-85 -64.45 -9.42 18.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.989 -179.953 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . 0.431 ' O ' ' CG1' ' A' ' 18' ' ' VAL . 0.4 OUTLIER -125.27 28.7 6.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 0.0 110.274 -179.945 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -129.65 76.69 1.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.515 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -158.34 -41.26 0.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 110.301 -179.995 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.596 ' O ' ' N ' ' A' ' 14' ' ' TRP . 0.0 OUTLIER 38.82 75.78 0.07 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.394 1.059 . . . . 0.0 110.286 -179.974 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.659 ' O ' ' CB ' ' A' ' 13' ' ' LYS . 9.4 mmt 49.45 14.88 0.11 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 110.953 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.659 ' CB ' ' O ' ' A' ' 12' ' ' MET . 0.3 OUTLIER 101.99 -5.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 -179.981 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.636 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.6 OUTLIER -75.84 -34.26 60.07 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 108.029 179.965 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.551 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 17.9 ttpp 36.99 89.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.301 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.551 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 1.1 tmtt? 159.49 -25.65 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 0.0 109.269 -179.952 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.449 ' CB ' ' HG3' ' A' ' 11' ' ' ARG . 13.6 mtm-85 -98.98 7.5 45.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 110.292 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.431 ' CG1' ' O ' ' A' ' 8' ' ' GLN . 94.3 t -54.96 -59.46 2.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.41 1.069 . . . . 0.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 34.8 m-85 -49.78 -20.56 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 111.041 -179.974 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.441 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 17.4 t-20 -68.23 -59.88 2.88 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 179.928 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 2.9 p30 -53.69 -27.78 29.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.425 1.078 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.475 ' CA ' ' HB2' ' A' ' 27' ' ' GLN . . . -62.75 -16.93 59.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.588 1.18 . . . . 0.0 109.303 -179.949 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.14 51.42 1.65 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.273 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.607 ' O ' ' CG2' ' A' ' 25' ' ' ILE . 0.3 OUTLIER -134.65 -77.75 0.46 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.497 1.123 . . . . 0.0 109.385 179.974 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.607 ' CG2' ' O ' ' A' ' 24' ' ' ASP . 0.7 OUTLIER 177.62 39.5 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.127 . . . . 0.0 109.287 179.989 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.586 ' O ' ' N ' ' A' ' 29' ' ' MET . 1.4 pp -130.87 -37.33 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.475 ' HB2' ' CA ' ' A' ' 22' ' ' ALA . 3.0 tt0 -45.27 -17.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.619 1.199 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.501 ' N ' ' C ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -121.29 3.68 10.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 110.333 179.974 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.586 ' N ' ' O ' ' A' ' 26' ' ' ILE . 2.7 ptp 33.32 63.6 0.34 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 111.003 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' MET . 1.0 OUTLIER 38.8 48.22 1.32 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.675 -179.891 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.491 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 0.3 OUTLIER -66.82 -168.25 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.352 179.968 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.491 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 82.97 -7.43 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.374 -179.965 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.2 mp0 38.97 71.43 0.17 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 110.33 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 4.0 p90 -65.59 -9.4 26.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.44 1.087 . . . . 0.0 111.0 -179.926 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.527 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -76.41 163.33 27.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.55 1.156 . . . . 0.0 110.37 179.916 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.527 ' CD2' ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.14 -38.52 0.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.278 -179.949 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.527 ' H ' ' C ' ' A' ' 35' ' ' GLU . 1.7 mt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.433 1.083 . . . . 0.0 109.233 -179.93 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.465 ' O ' ' CB ' ' A' ' 2' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.465 ' CB ' ' O ' ' A' ' 1' ' ' ARG . 0.2 OUTLIER 163.8 48.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.314 179.958 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -95.36 -2.56 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.426 1.079 . . . . 0.0 109.282 -180.0 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mttt -160.01 24.92 0.17 Allowed 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.485 1.116 . . . . 0.0 109.342 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' ILE . . . . . 0.461 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 8.7 mt -106.15 -20.08 6.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.465 1.103 . . . . 0.0 109.262 -179.952 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.461 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 15.4 m95 -123.69 -45.17 2.06 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.527 1.142 . . . . 0.0 108.043 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' PHE . . . . . 0.402 ' O ' ' CD ' ' A' ' 11' ' ' ARG . 1.4 m-85 -75.39 1.17 14.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.931 -179.949 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -138.63 45.74 2.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 110.271 -179.95 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -143.13 -56.98 0.42 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.32 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -121.67 -5.09 9.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.108 . . . . 0.0 110.287 179.988 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.487 ' HA ' ' CB ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER -93.92 -14.45 25.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.326 179.972 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.26 3.59 5.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 111.038 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . 0.477 ' HB3' ' CD2' ' A' ' 14' ' ' TRP . 8.7 mttp -90.45 -85.29 0.22 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.365 179.926 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' TRP . . . . . 0.477 ' CD2' ' HB3' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -152.36 16.24 0.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 0.0 107.95 -179.987 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.487 ' CB ' ' HA ' ' A' ' 11' ' ' ARG . 0.4 OUTLIER -55.23 -78.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.98 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER 52.98 20.73 1.77 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.573 1.17 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 73.22 28.07 1.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.306 -179.961 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 14.4 t -67.78 -59.86 3.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.248 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.4 ' HZ ' ' CZ3' ' A' ' 14' ' ' TRP . 20.8 m-85 -50.03 -20.42 0.95 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.134 . . . . 0.0 110.971 -179.942 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 13.0 t-20 -76.78 -55.21 5.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -51.23 -28.6 11.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.451 1.095 . . . . 0.0 109.279 -179.983 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.471 ' HA ' ' CD1' ' A' ' 26' ' ' ILE . . . -60.34 -18.83 52.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.0 mmm180 -92.27 55.98 2.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 110.308 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . 0.559 ' O ' ' CG2' ' A' ' 25' ' ' ILE . 0.4 OUTLIER -141.05 -76.62 0.3 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.337 179.948 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 25' ' ' ILE . . . . . 0.559 ' CG2' ' O ' ' A' ' 24' ' ' ASP . 0.3 OUTLIER 176.0 38.98 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.364 -179.971 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 26' ' ' ILE . . . . . 0.574 ' O ' ' N ' ' A' ' 29' ' ' MET . 1.2 pp -129.52 -36.85 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.296 -179.971 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.483 ' HA ' ' CD1' ' A' ' 31' ' ' LEU . 5.3 tt0 -46.79 -13.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.155 . . . . 0.0 110.302 -179.946 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . 0.526 ' N ' ' C ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -120.11 2.95 10.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.376 179.925 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 29' ' ' MET . . . . . 0.574 ' N ' ' O ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -78.57 -27.53 45.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 111.004 179.993 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 30' ' ' HIS . . . . . 0.499 ' N ' ' HG3' ' A' ' 29' ' ' MET . 0.1 OUTLIER 175.37 34.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.561 179.933 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.483 ' CD1' ' HA ' ' A' ' 27' ' ' GLN . 7.2 mt -107.06 -169.53 1.56 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 109.283 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.46 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER 161.24 84.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 110.294 179.969 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . 0.604 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -112.28 -110.2 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 110.272 -179.985 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 -76.49 50.59 0.67 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.558 1.161 . . . . 0.0 111.007 -179.978 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.44 ' C ' ' N ' ' A' ' 37' ' ' LEU . 3.6 tt0 -59.97 -158.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 110.304 -179.948 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.478 ' C ' ' CD2' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -44.6 -26.19 0.35 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 109.28 -179.998 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.44 ' N ' ' C ' ' A' ' 35' ' ' GLU . 1.6 mt . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.2 -0.667 . . . . 0.0 109.2 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.2 mmt-85 -94.86 57.05 2.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 110.312 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.791 ' O ' HG23 ' A' ' 25' ' ' ILE . 1.3 m-20 -143.08 -72.37 0.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.791 HG23 ' O ' ' A' ' 24' ' ' ASP . 1.6 pp -161.84 -61.23 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.65 HG22 ' O ' ' A' ' 26' ' ' ILE . 3.5 mt -136.08 49.1 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 109.35 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 63.25 7.84 3.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.279 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.451 ' NE ' ' OD1' ' A' ' 24' ' ' ASP . 1.1 mtt180 72.72 57.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.614 ' HG2' HG22 ' A' ' 26' ' ' ILE . 3.7 ptm -144.95 -43.41 0.23 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 110.958 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.597 ' HB3' HG21 ' A' ' 26' ' ' ILE . 8.5 t60 -95.44 9.89 38.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.557 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.595 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.59 -157.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.268 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.595 ' H ' HD12 ' A' ' 31' ' ' LEU . 0.1 OUTLIER -174.86 -44.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.292 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 42.41 73.59 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 179.917 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.568 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.977 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -90.58 55.34 2.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 110.263 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.815 ' C ' HD12 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -144.14 -78.26 0.21 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.015 HG22 HG12 ' A' ' 26' ' ' ILE . 5.0 mp -151.76 -61.57 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.362 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.015 HG12 HG22 ' A' ' 25' ' ' ILE . 11.7 mm -136.85 51.97 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.365 179.907 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.0 tm0? 59.47 10.27 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 110.343 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.871 ' HA ' HD12 ' A' ' 31' ' ' LEU . 7.5 mtm180 66.93 43.78 2.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.1 . . . . 0.0 110.334 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.499 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 6.7 ptt? -127.27 -41.72 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 111.024 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.499 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.3 OUTLIER -108.45 8.66 27.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.548 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.871 HD12 ' HA ' ' A' ' 28' ' ' ARG . 1.2 mt -56.26 -166.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -121.18 -46.26 2.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 110.272 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.8 tp-100 48.0 64.31 1.69 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.27 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.592 ' O ' ' CD2' ' A' ' 34' ' ' TYR . 4.4 p90 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.3 mmt85 -93.69 57.4 2.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.286 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -143.59 -73.9 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.846 HG22 HD12 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -157.35 -59.45 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.846 HD12 HG22 ' A' ' 25' ' ' ILE . 3.9 mt -136.03 38.19 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 0.0 109.269 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.431 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 60.4 tt0 68.48 -10.48 0.46 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.424 1.077 . . . . 0.0 110.272 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.555 ' H ' ' C ' ' A' ' 26' ' ' ILE . 7.9 mtt180 -151.91 7.68 0.48 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.421 ' C ' ' O ' ' A' ' 28' ' ' ARG . 5.2 ptm 36.14 47.66 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.971 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 16.2 t60 53.43 51.34 15.51 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.481 1.113 . . . . 0.0 109.61 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.2 mt -73.62 -164.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.576 1.173 . . . . 0.0 109.349 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -94.87 32.97 1.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 110.326 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.47 38.84 1.37 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.105 . . . . 0.0 110.27 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.581 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 111.028 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.86 57.06 1.79 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 110.264 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.636 ' O ' HD12 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -143.77 -72.2 0.29 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.258 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.762 HG22 HD12 ' A' ' 26' ' ' ILE . 1.0 OUTLIER -161.99 -60.95 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.762 HD12 HG22 ' A' ' 25' ' ' ILE . 4.1 mt -134.54 50.15 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? 61.59 8.69 2.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.445 ' NE ' ' OD1' ' A' ' 24' ' ' ASP . 3.6 mtt180 71.83 51.15 0.23 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.34 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.675 ' HG2' HG22 ' A' ' 26' ' ' ILE . 15.2 ptm -135.3 -42.82 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.954 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.596 ' HB3' HD13 ' A' ' 26' ' ' ILE . 1.3 t-80 -102.85 7.92 39.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.53 -179.93 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.866 HD13 HE22 ' A' ' 33' ' ' GLN . 3.5 mt -69.62 -164.99 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.379 179.916 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.426 ' HB3' ' NH1' ' A' ' 32' ' ' ARG . 1.1 mmm180 163.35 82.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 110.298 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.866 HE22 HD13 ' A' ' 31' ' ' LEU . 7.2 pm0 -114.68 60.68 0.68 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.589 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 111.024 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.8 mmt180 -91.65 53.41 2.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 110.26 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.775 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -142.61 -79.2 0.23 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.471 1.107 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.024 ' O ' HD13 ' A' ' 26' ' ' ILE . 21.8 mm -148.38 -63.0 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.024 HD13 ' O ' ' A' ' 25' ' ' ILE . 4.6 mm -138.53 54.24 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.439 ' NE2' ' O ' ' A' ' 27' ' ' GLN . 1.0 OUTLIER 62.81 7.86 2.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.262 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.444 ' HA ' ' CD1' ' A' ' 31' ' ' LEU . 4.4 mtp180 70.98 59.64 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 110.227 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.511 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 12.1 ptt? -152.32 -43.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 111.003 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.533 ' HB2' HG21 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -94.3 6.61 48.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.615 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.579 HD21 HG13 ' A' ' 25' ' ' ILE . 0.1 OUTLIER -62.13 -168.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.41 1.069 . . . . 0.0 109.35 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.525 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.5 OUTLIER 86.44 -17.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 110.345 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.6 OUTLIER 37.89 62.13 0.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 19.3 p90 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.935 -179.981 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.3 mpp_? -93.07 54.67 2.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.699 ' O ' HG23 ' A' ' 25' ' ' ILE . 1.3 m-20 -137.86 -72.17 0.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.191 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.034 ' O ' HD13 ' A' ' 26' ' ' ILE . 0.5 OUTLIER -161.25 -62.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.034 HD13 ' O ' ' A' ' 25' ' ' ILE . 8.5 mm -135.71 53.24 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.4 1.063 . . . . 0.0 109.327 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.423 ' O ' ' HB2' ' A' ' 28' ' ' ARG . 3.5 tm0? 61.9 10.57 3.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 110.305 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.803 ' HA ' HD12 ' A' ' 31' ' ' LEU . 6.2 mtp180 70.15 41.63 1.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.296 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.518 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 15.2 ptt? -120.17 -42.74 2.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.093 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.518 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.8 t60 -84.36 7.41 19.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 109.629 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.87 ' HG ' HD11 ' A' ' 25' ' ' ILE . 0.2 OUTLIER -57.87 -161.56 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.557 ' O ' ' C ' ' A' ' 33' ' ' GLN . 1.8 tpp180 -61.99 -71.51 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.315 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.557 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 24.93 60.6 0.05 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.416 1.073 . . . . 0.0 110.239 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.606 ' O ' ' CD2' ' A' ' 34' ' ' TYR . 4.9 p90 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 110.994 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.426 ' O ' ' CD ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -93.15 55.43 2.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.47 1.106 . . . . 0.0 110.278 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.562 ' C ' HD13 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -140.76 -74.24 0.34 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.81 ' HB ' HD12 ' A' ' 26' ' ' ILE . 0.0 OUTLIER -155.25 -60.59 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.255 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.86 HG21 ' CB ' ' A' ' 30' ' ' HIS . 5.3 mp -146.77 49.49 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 64.25 8.63 4.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 110.353 -179.905 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 69.09 56.66 0.39 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.519 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 8.2 ptm -148.44 -43.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.996 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.86 ' CB ' HG21 ' A' ' 26' ' ' ILE . 21.8 t60 -84.72 8.36 17.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.638 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.52 HD21 HG13 ' A' ' 25' ' ' ILE . 11.3 mt -67.1 -169.87 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.526 ' O ' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -97.79 -84.28 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.962 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.526 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 27.19 60.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.314 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.58 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.639 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 4.1 tpt85 -136.12 21.69 3.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.275 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.639 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 3.6 m-20 144.44 -69.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.627 HD13 ' O ' ' A' ' 24' ' ' ASP . 36.6 mm -147.18 -44.26 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.764 HG22 ' HG2' ' A' ' 29' ' ' MET . 2.6 mp -136.3 47.55 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.499 ' HA ' ' CB ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER 56.57 13.55 1.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.277 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.428 ' HB2' ' O ' ' A' ' 27' ' ' GLN . 5.2 mtt180 65.14 45.99 2.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.764 ' HG2' HG22 ' A' ' 26' ' ' ILE . 10.5 ptm -123.64 -38.36 2.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 110.99 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.445 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.1 t-80 -116.37 6.25 13.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 109.628 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.423 HD11 ' HB3' ' A' ' 24' ' ' ASP . 0.2 OUTLIER -61.41 -164.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.132 . . . . 0.0 109.299 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 10.3 tpp180 -83.07 -60.4 2.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.304 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 2.8 tp-100 39.66 58.89 1.95 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.554 1.158 . . . . 0.0 110.317 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.562 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.698 ' HB3' ' HB2' ' A' ' 27' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.564 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -175.09 52.45 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.137 . . . . 0.0 110.288 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.564 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 1.3 m-20 151.16 -78.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.364 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.519 HG22 ' CD1' ' A' ' 26' ' ' ILE . 4.1 mm -155.63 -39.96 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.096 . . . . 0.0 109.406 179.891 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.778 HG22 ' O ' ' A' ' 26' ' ' ILE . 3.5 mt -133.16 33.18 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.587 1.179 . . . . 0.0 109.291 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.698 ' HB2' ' HB3' ' A' ' 22' ' ' ALA . 33.1 tt0 67.87 1.41 2.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.413 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER 164.52 37.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 110.352 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.422 ' HG3' ' N ' ' A' ' 30' ' ' HIS . 2.9 ptt? -44.8 -25.29 0.28 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 111.036 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.422 ' N ' ' HG3' ' A' ' 29' ' ' MET . 0.2 OUTLIER 168.53 41.3 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.428 1.08 . . . . 0.0 109.604 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.605 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.55 -157.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 109.292 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.605 ' H ' HD12 ' A' ' 31' ' ' LEU . 1.1 mmm180 159.08 -43.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.133 . . . . 0.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.532 ' CD ' ' O ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.64 48.83 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.353 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.584 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.499 ' O ' ' CD ' ' A' ' 23' ' ' ARG . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.499 ' CD ' ' O ' ' A' ' 22' ' ' ALA . 0.3 OUTLIER 168.71 42.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.521 ' O ' ' CB ' ' A' ' 25' ' ' ILE . 0.5 OUTLIER -152.68 -66.85 0.16 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.96 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.787 HG22 HD12 ' A' ' 26' ' ' ILE . 0.1 OUTLIER 161.97 -47.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.354 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.787 HD12 HG22 ' A' ' 25' ' ' ILE . 4.0 mt -136.19 29.94 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.42 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 10.9 tt0 68.35 -0.67 2.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.507 ' O ' ' N ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -176.46 24.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.451 ' C ' ' O ' ' A' ' 28' ' ' ARG . 8.6 ptm 33.94 34.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.96 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 28' ' ' ARG . 9.6 t60 66.24 54.17 0.97 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.571 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.507 ' N ' ' O ' ' A' ' 28' ' ' ARG . 6.7 mt -98.84 -168.72 1.67 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 109.237 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -165.2 48.04 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER 50.12 65.16 1.51 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.158 . . . . 0.0 110.288 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 9.6 p90 . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 0.0 110.983 -179.966 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.397 -0.594 . . . . 0.0 109.397 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.44 57.38 3.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.328 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.806 ' C ' HD12 ' A' ' 25' ' ' ILE . 0.8 OUTLIER -147.27 -78.18 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.044 HG22 HG12 ' A' ' 26' ' ' ILE . 5.0 mp -151.66 -61.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.044 HG12 HG22 ' A' ' 25' ' ' ILE . 11.7 mm -136.83 48.8 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 41.8 tt0 62.28 7.44 2.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.639 ' HA ' HD12 ' A' ' 31' ' ' LEU . 8.9 mtm180 66.6 58.68 0.63 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.456 1.097 . . . . 0.0 110.33 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 5.3 ptp -156.21 -44.31 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 110.987 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.865 ' HB3' HG21 ' A' ' 26' ' ' ILE . 1.1 t60 -102.53 7.74 40.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.371 1.044 . . . . 0.0 109.606 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.639 HD12 ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -55.24 -167.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.437 1.086 . . . . 0.0 109.25 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.402 ' O ' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -150.11 22.16 0.86 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 0.0 110.332 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 32' ' ' ARG . 1.5 mp0 38.98 54.93 2.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.334 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 0.0 110.992 -179.953 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.49 56.96 3.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.312 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.782 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -145.02 -78.25 0.19 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.263 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.0 ' O ' HD13 ' A' ' 26' ' ' ILE . 19.5 mm -147.12 -60.59 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.0 HD13 ' O ' ' A' ' 25' ' ' ILE . 11.3 mm -137.01 33.72 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.405 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 39.7 tt0 67.06 -4.42 0.82 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.307 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.829 ' NH1' HG22 ' A' ' 26' ' ' ILE . 0.0 OUTLIER -164.88 15.4 0.05 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.521 1.138 . . . . 0.0 110.292 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.554 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER 62.59 -57.42 0.14 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 111.02 179.921 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.571 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.1 OUTLIER -176.22 24.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.587 179.936 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.6 mt -84.79 -164.96 1.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 109.322 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.7 mmm180 -118.4 46.36 1.83 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.288 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -88.31 42.25 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 7.6 p90 . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.14 . . . . 0.0 111.031 179.988 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 170.49 45.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.58 1.175 . . . . 0.0 110.26 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.588 ' O ' ' HB ' ' A' ' 25' ' ' ILE . 0.7 OUTLIER -118.95 -47.68 2.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.741 HG22 HD12 ' A' ' 26' ' ' ILE . 0.2 OUTLIER 91.08 -25.37 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.741 HD12 HG22 ' A' ' 25' ' ' ILE . 3.5 mt -139.33 21.77 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.466 ' O ' ' CB ' ' A' ' 28' ' ' ARG . 36.6 tt0 67.61 7.35 5.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.466 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER 160.72 39.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.293 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.546 ' HB3' HG22 ' A' ' 25' ' ' ILE . 9.1 ptt? -46.49 -25.21 0.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.427 1.08 . . . . 0.0 110.999 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.411 ' CB ' ' O ' ' A' ' 29' ' ' MET . 0.1 OUTLIER 168.92 40.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.565 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.603 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.6 -157.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.324 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.603 ' H ' HD12 ' A' ' 31' ' ' LEU . 6.1 tpm_? 179.31 -47.26 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.503 1.127 . . . . 0.0 110.347 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 68.73 42.21 1.47 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 0.0 110.321 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 69.04 46.52 0.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.098 . . . . 0.0 110.344 -179.916 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.454 ' O ' HG12 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -125.6 -79.84 0.61 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.392 1.057 . . . . 0.0 109.356 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.808 HG22 HD12 ' A' ' 26' ' ' ILE . 1.0 OUTLIER -161.04 -64.74 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.808 HD12 HG22 ' A' ' 25' ' ' ILE . 3.8 mt -136.58 41.76 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.417 1.073 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.5 ' O ' ' CD ' ' A' ' 28' ' ' ARG . 46.7 tt0 66.13 6.57 4.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.444 1.09 . . . . 0.0 110.267 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.636 ' HA ' HD22 ' A' ' 31' ' ' LEU . 0.0 OUTLIER 72.46 50.93 0.18 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.334 -179.92 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.64 ' HG2' HG22 ' A' ' 26' ' ' ILE . 3.4 ptt? -136.03 -42.58 0.65 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.672 ' HB3' HG21 ' A' ' 26' ' ' ILE . 5.4 t60 -112.29 10.19 20.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.568 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.636 HD22 ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -58.54 -157.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.342 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.4 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.4 OUTLIER 176.11 59.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 -179.93 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -101.82 53.8 0.81 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 110.302 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 110.99 179.976 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.484 ' O ' ' CB ' ' A' ' 23' ' ' ARG . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.484 ' CB ' ' O ' ' A' ' 22' ' ' ALA . 0.0 OUTLIER 159.69 45.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.426 1.079 . . . . 0.0 110.332 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.952 ' CG ' HD13 ' A' ' 31' ' ' LEU . 11.7 m-20 -153.32 -67.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.987 ' O ' HD12 ' A' ' 26' ' ' ILE . 0.1 OUTLIER 161.69 -43.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.52 1.137 . . . . 0.0 109.307 -179.909 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.987 HD12 ' O ' ' A' ' 25' ' ' ILE . 1.1 mp -138.41 17.41 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.414 1.071 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.427 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 36.6 tt0 65.8 5.48 3.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.438 1.086 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.638 ' C ' ' H ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER 166.17 41.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.588 1.18 . . . . 0.0 110.255 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.552 ' O ' ' CB ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER -66.36 21.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.428 1.08 . . . . 0.0 111.031 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.638 ' H ' ' C ' ' A' ' 28' ' ' ARG . 8.3 t60 92.6 40.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.561 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.952 HD13 ' CG ' ' A' ' 24' ' ' ASP . 0.3 OUTLIER -85.71 -103.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.589 1.181 . . . . 0.0 109.267 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.668 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 8.7 tpp180 98.69 9.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.107 . . . . 0.0 110.307 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.589 ' CD ' ' N ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -172.73 92.4 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.302 -179.953 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.562 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.452 1.095 . . . . 0.0 111.033 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.437 ' O ' ' CD ' ' A' ' 23' ' ' ARG . . . . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.605 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 2.5 mmm180 -145.07 24.42 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.31 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.638 ' O ' HD13 ' A' ' 25' ' ' ILE . 2.0 m-20 145.96 -72.82 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.258 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.638 HD13 ' O ' ' A' ' 24' ' ' ASP . 35.7 mm -144.45 -44.46 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.748 HG22 ' HG2' ' A' ' 29' ' ' MET . 2.7 mp -136.04 50.81 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.384 1.053 . . . . 0.0 109.363 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.437 ' HG3' ' CG ' ' A' ' 23' ' ' ARG . 20.0 tt0 55.57 14.14 1.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.829 ' HA ' HD22 ' A' ' 31' ' ' LEU . 0.2 OUTLIER 65.16 46.39 2.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.561 1.163 . . . . 0.0 110.299 -179.915 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.748 ' HG2' HG22 ' A' ' 26' ' ' ILE . 3.3 ptt? -127.1 -39.34 1.93 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 111.036 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.452 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.7 OUTLIER -125.32 13.39 8.25 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.484 1.115 . . . . 0.0 109.583 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.829 HD22 ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -57.8 -159.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.491 ' HG2' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -171.15 -47.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.566 1.166 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 49.42 72.17 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.353 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.491 ' CE2' ' HG2' ' A' ' 32' ' ' ARG . 9.3 m-85 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 111.008 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 23' ' ' ARG . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.234 -0.654 . . . . 0.0 109.234 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.459 ' CB ' ' O ' ' A' ' 22' ' ' ALA . 1.0 OUTLIER 161.33 45.95 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.123 . . . . 0.0 110.311 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.681 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.1 OUTLIER -158.84 -71.63 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.11 . . . . 0.0 109.364 179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.773 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.0 OUTLIER 167.07 -40.72 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 109.303 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.773 HD12 ' CG2' ' A' ' 25' ' ' ILE . 4.0 mt -136.08 26.0 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.585 1.178 . . . . 0.0 109.282 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.419 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 44.7 tt0 66.11 4.99 3.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.272 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 30' ' ' HIS . 4.7 ppt_? 170.54 36.01 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 0.0 110.277 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.588 ' HB3' HG22 ' A' ' 25' ' ' ILE . 8.2 ptt? -37.4 -29.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.477 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -174.08 33.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.095 . . . . 0.0 109.615 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.478 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 7.2 mt -99.49 -167.4 1.46 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.439 1.087 . . . . 0.0 109.326 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.478 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 82.64 28.46 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.24 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 4.5 mp0 -100.97 52.66 0.85 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 5.6 p90 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 110.948 -179.975 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.468 ' CB ' ' HB3' ' A' ' 29' ' ' MET . . . . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.535 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -98.17 88.17 4.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.361 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.648 ' HB3' HD12 ' A' ' 25' ' ' ILE . 0.2 OUTLIER -175.77 -62.91 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.648 HD12 ' HB3' ' A' ' 24' ' ' ASP . 4.1 mp -143.45 -0.65 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.16 . . . . 0.0 109.312 179.939 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.695 HG22 ' O ' ' A' ' 26' ' ' ILE . 30.3 mm -84.67 22.92 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.561 ' CB ' ' O ' ' A' ' 26' ' ' ILE . 34.5 tt0 91.72 7.84 0.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.561 1.163 . . . . 0.0 110.277 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.516 ' O ' ' N ' ' A' ' 31' ' ' LEU . 1.7 mtt85 76.38 40.78 0.22 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 110.24 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.504 ' CG ' ' O ' ' A' ' 28' ' ' ARG . 3.8 ptp 42.54 26.54 0.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 111.008 179.921 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.41 ' N ' ' C ' ' A' ' 28' ' ' ARG . 12.0 t60 78.72 41.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 109.625 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.516 ' N ' ' O ' ' A' ' 28' ' ' ARG . 4.0 mt -84.28 -166.12 1.35 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.26 -50.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.31 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.6 tp60 67.36 55.39 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.308 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 7.0 m-85 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 0.0 111.087 179.962 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.474 ' CG ' ' O ' ' A' ' 23' ' ' ARG . 0.5 OUTLIER -93.29 50.49 1.51 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.319 179.941 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.772 ' O ' HD13 ' A' ' 25' ' ' ILE . 2.8 m-20 -136.05 -78.66 0.42 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.037 ' O ' HD13 ' A' ' 26' ' ' ILE . 20.5 mm -147.93 -62.93 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 109.242 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.037 HD13 ' O ' ' A' ' 25' ' ' ILE . 5.6 mm -138.77 48.98 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.347 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.528 ' O ' ' CB ' ' A' ' 28' ' ' ARG . 1.1 tm0? 59.42 10.51 1.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 110.28 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.716 HH21 ' CG ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER 85.83 30.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 110.305 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.412 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 15.0 ptt? 37.78 29.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.955 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 28' ' ' ARG . 17.1 t60 74.32 49.73 0.11 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.539 1.15 . . . . 0.0 109.588 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.53 HD23 ' HA ' ' A' ' 31' ' ' LEU . 5.7 mt -94.91 -167.78 1.7 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.242 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.6 tmm_? -177.18 77.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.409 1.068 . . . . 0.0 110.267 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -112.72 43.69 1.62 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 110.341 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 110.992 -179.982 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.231 -0.655 . . . . 0.0 109.231 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -93.36 55.66 2.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.852 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -141.98 -74.88 0.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.966 HG22 HD12 ' A' ' 26' ' ' ILE . 8.0 mm -143.6 -53.47 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.095 . . . . 0.0 109.256 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.966 HD12 HG22 ' A' ' 25' ' ' ILE . 3.8 mp -154.15 36.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 36.9 tt0 65.96 1.95 2.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.589 1.181 . . . . 0.0 110.26 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.452 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.2 mtt180 -135.48 -32.92 0.9 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 0.0 110.225 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 6.2 ptt? 38.32 29.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.452 ' N ' ' O ' ' A' ' 28' ' ' ARG . 19.1 t60 65.87 59.87 0.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.657 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mt -80.0 -166.93 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 -179.938 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 18.3 mmm-85 -99.56 -64.08 1.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 110.287 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.3 tp-100 40.34 57.9 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.321 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.603 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.977 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.4 mtt-85 -93.75 50.87 1.49 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.1 . . . . 0.0 110.268 179.954 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.34 -75.58 0.49 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.092 . . . . 0.0 109.307 179.951 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 1.063 ' O ' HD12 ' A' ' 26' ' ' ILE . 0.0 OUTLIER -151.6 -50.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 1.063 HD12 ' O ' ' A' ' 25' ' ' ILE . 1.1 mp -145.45 24.56 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 0.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.417 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 2.5 tt0 74.32 13.76 3.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.302 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.583 ' C ' ' CG ' ' A' ' 29' ' ' MET . 0.0 OUTLIER 171.0 -17.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.176 . . . . 0.0 110.299 179.991 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.583 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER 74.78 -27.97 0.19 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.995 -179.997 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.524 ' CB ' ' O ' ' A' ' 29' ' ' MET . 1.1 m-70 161.2 -20.74 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.406 1.066 . . . . 0.0 109.614 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.472 HD23 ' OE1' ' A' ' 33' ' ' GLN . 0.1 OUTLIER -56.1 -165.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.956 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 170.78 82.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.299 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.472 ' OE1' HD23 ' A' ' 31' ' ' LEU . 3.3 mp0 -128.79 63.6 1.46 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 110.337 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 111.013 -179.997 . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.653 ' HB1' ' HB2' ' A' ' 27' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.11 55.79 2.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.319 179.974 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.935 ' O ' HG23 ' A' ' 25' ' ' ILE . 0.4 OUTLIER -140.27 -77.32 0.32 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.94 HD12 HD13 ' A' ' 26' ' ' ILE . 1.3 pp -178.54 37.31 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.428 1.08 . . . . 0.0 109.33 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.94 HD13 HD12 ' A' ' 25' ' ' ILE . 0.0 OUTLIER -128.08 -39.82 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 0.0 109.327 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.653 ' HB2' ' HB1' ' A' ' 22' ' ' ALA . 1.1 tm0? -44.05 -18.49 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.404 1.065 . . . . 0.0 110.311 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.595 ' HB3' HD23 ' A' ' 31' ' ' LEU . 28.2 mtt180 -122.09 5.24 9.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.435 1.084 . . . . 0.0 110.274 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.604 ' N ' ' O ' ' A' ' 26' ' ' ILE . 5.6 ptt? 36.58 32.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.013 179.911 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.445 ' N ' ' O ' ' A' ' 28' ' ' ARG . 11.5 t60 67.55 55.32 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 109.581 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.646 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.1 OUTLIER -57.87 -159.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 -179.97 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.646 ' H ' HD12 ' A' ' 31' ' ' LEU . 3.8 tpm_? -53.97 -56.51 17.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.415 1.072 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.78 59.16 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.254 179.942 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 34' ' ' TYR . . . . . 0.589 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 111.054 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.802 ' HB1' ' HG3' ' A' ' 27' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.14 51.42 1.65 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.273 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.993 ' O ' HG23 ' A' ' 25' ' ' ILE . 0.3 OUTLIER -134.65 -77.75 0.46 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.497 1.123 . . . . 0.0 109.385 179.974 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.993 HG23 ' O ' ' A' ' 24' ' ' ASP . 0.7 OUTLIER 177.62 39.5 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.127 . . . . 0.0 109.287 179.989 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.586 ' O ' ' N ' ' A' ' 29' ' ' MET . 1.4 pp -130.87 -37.33 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.802 ' HG3' ' HB1' ' A' ' 22' ' ' ALA . 3.0 tt0 -45.27 -17.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.619 1.199 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.694 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -121.29 3.68 10.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 110.333 179.974 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.586 ' N ' ' O ' ' A' ' 26' ' ' ILE . 2.7 ptp 33.32 63.6 0.34 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 111.003 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' MET . 1.0 OUTLIER 38.8 48.22 1.32 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.675 -179.891 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.694 HD12 ' O ' ' A' ' 28' ' ' ARG . 0.3 OUTLIER -66.82 -168.25 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.352 179.968 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.491 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 82.97 -7.43 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.374 -179.965 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.3 mp0 38.97 71.43 0.17 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 110.33 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 4.0 p90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.44 1.087 . . . . 0.0 111.0 -179.926 . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.699 ' HB1' ' HG3' ' A' ' 27' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.0 mmm180 -92.27 55.98 2.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 110.308 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.909 ' O ' HG23 ' A' ' 25' ' ' ILE . 0.4 OUTLIER -141.05 -76.62 0.3 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.337 179.948 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 25' ' ' ILE . . . . . 0.909 HG23 ' O ' ' A' ' 24' ' ' ASP . 0.3 OUTLIER 176.0 38.98 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.364 -179.971 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 26' ' ' ILE . . . . . 0.832 HD12 ' H ' ' A' ' 27' ' ' GLN . 1.2 pp -129.52 -36.85 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.296 -179.971 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 27' ' ' GLN . . . . . 0.908 ' HA ' HD12 ' A' ' 31' ' ' LEU . 0.1 OUTLIER -46.79 -13.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.155 . . . . 0.0 110.302 -179.946 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 28' ' ' ARG . . . . . 0.526 ' N ' ' C ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -120.11 2.95 10.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.376 179.925 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 29' ' ' MET . . . . . 0.574 ' N ' ' O ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -78.57 -27.53 45.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 111.004 179.993 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 30' ' ' HIS . . . . . 0.499 ' N ' ' HG3' ' A' ' 29' ' ' MET . 0.1 OUTLIER 175.37 34.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.561 179.933 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 31' ' ' LEU . . . . . 0.908 HD12 ' HA ' ' A' ' 27' ' ' GLN . 7.2 mt -107.06 -169.53 1.56 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 109.283 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.46 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER 161.24 84.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 110.294 179.969 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 33' ' ' GLN . . . . . 0.621 HE22 HD13 ' A' ' 31' ' ' LEU . 6.1 pm0 -112.28 -110.2 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 110.272 -179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.558 1.161 . . . . 0.0 111.007 -179.978 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.5 mtt-85 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 37.96 52.8 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.086 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.626 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -92.86 1.51 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.221 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.54 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 0.0 OUTLIER -94.76 7.23 46.55 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.163 . . . . 0.0 109.307 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.513 HG22 ' CB ' ' A' ' 8' ' ' GLN . 2.1 mm -97.26 45.63 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.54 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.2 m-90 -54.5 -31.71 56.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 108.077 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 21.5 m-85 -87.38 40.29 0.92 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.528 1.143 . . . . 0.0 110.993 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.513 ' CB ' HG22 ' A' ' 5' ' ' ILE . 0.1 OUTLIER 171.26 40.34 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.308 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.8 m120 -134.36 71.43 1.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.494 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -127.31 -33.9 2.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.494 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 8.9 ttt-85 -63.45 -11.93 27.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.323 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -75.62 -0.3 20.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.426 ' HE3' ' CB ' ' A' ' 17' ' ' ARG . 4.1 tttp 173.03 72.46 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.408 ' O ' ' O ' ' A' ' 15' ' ' LYS . 37.4 p90 -80.03 55.45 2.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 108.09 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.463 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER 54.18 103.87 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 -179.946 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.463 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 1.2 mtpt 166.93 -31.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.31 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.426 ' CB ' ' HE3' ' A' ' 13' ' ' LYS . 0.7 OUTLIER -113.29 -20.57 11.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.303 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.503 HG13 ' N ' ' A' ' 19' ' ' PHE . 7.3 p -54.82 -53.62 31.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.25 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.503 ' N ' HG13 ' A' ' 18' ' ' VAL . 31.8 m-85 -49.48 -21.43 0.94 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 111.011 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.407 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.8 t-20 -69.92 -58.68 3.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 109.271 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -52.98 -55.27 24.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.43 1.081 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.94 -17.85 19.57 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.479 1.112 . . . . 0.0 109.2 -179.923 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.468 ' CG ' ' O ' ' A' ' 19' ' ' PHE . 4.2 mmt-85 -94.86 57.05 2.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 110.312 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.791 ' O ' HG23 ' A' ' 25' ' ' ILE . 1.3 m-20 -143.08 -72.37 0.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.791 HG23 ' O ' ' A' ' 24' ' ' ASP . 1.6 pp -161.84 -61.23 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.65 HG22 ' O ' ' A' ' 26' ' ' ILE . 3.5 mt -136.08 49.1 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 109.35 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 63.25 7.84 3.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.279 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.451 ' NE ' ' OD1' ' A' ' 24' ' ' ASP . 1.1 mtt180 72.72 57.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.614 ' HG2' HG22 ' A' ' 26' ' ' ILE . 3.7 ptm -144.95 -43.41 0.23 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 110.958 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.597 ' HB3' HG21 ' A' ' 26' ' ' ILE . 8.5 t60 -95.44 9.89 38.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.557 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.595 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.59 -157.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.268 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.595 ' H ' HD12 ' A' ' 31' ' ' LEU . 0.1 OUTLIER -174.86 -44.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.292 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 42.41 73.59 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 179.917 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.568 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -87.7 39.02 0.86 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.977 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.627 ' OE1' HD12 ' A' ' 36' ' ' LEU . 1.6 tt0 -57.29 -160.23 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.444 1.09 . . . . 0.0 110.261 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.943 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.49 -29.12 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.943 ' N ' HD13 ' A' ' 36' ' ' LEU . 4.1 pp . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.155 . . . . 0.0 109.248 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 14.6 mmt-85 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 83.4 mt-30 62.12 54.45 2.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 110.313 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.639 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.5 3.1 9.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.585 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 6.4 mtmt -99.64 11.59 38.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.548 ' CG2' ' CB ' ' A' ' 8' ' ' GLN . 4.3 mm -85.02 -77.23 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.395 1.059 . . . . 0.0 109.313 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.585 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 3.5 m-90 71.93 -60.95 0.51 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 107.947 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.59 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -85.08 33.59 0.54 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 111.054 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.548 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 1.7 mt-30 177.27 36.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 110.332 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.413 ' N ' ' HD2' ' A' ' 10' ' ' ARG . 0.9 OUTLIER -123.71 97.52 5.41 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.481 1.113 . . . . 0.0 109.242 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.471 ' C ' ' H ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -172.05 -37.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.153 . . . . 0.0 110.306 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.529 ' HA ' ' CZ2' ' A' ' 14' ' ' TRP . 4.8 ttm-85 78.25 -33.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.431 1.082 . . . . 0.0 110.236 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.471 ' H ' ' C ' ' A' ' 10' ' ' ARG . 4.7 mtt -76.39 4.81 8.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 111.027 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.576 ' HB3' ' CE3' ' A' ' 14' ' ' TRP . 2.4 tptp -88.42 -56.41 3.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.576 ' CE3' ' HB3' ' A' ' 13' ' ' LYS . 14.1 p90 -91.75 50.31 1.68 Allowed 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.025 -1.102 . . . . 0.0 108.025 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 1.2 ttpp -73.31 99.5 2.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.594 1.184 . . . . 0.0 109.344 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 163.27 -29.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.472 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -115.14 -14.99 11.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 0.0 110.307 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.505 HG23 ' O ' ' A' ' 14' ' ' TRP . 77.0 t -56.98 -59.05 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.446 ' HA ' ' HB3' ' A' ' 22' ' ' ALA . 36.6 m-85 -47.61 -21.28 0.34 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.472 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.8 t-20 -61.67 -60.76 3.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -86.79 -36.96 18.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.35 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.446 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -51.09 -22.05 2.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.168 . . . . 0.0 109.334 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.523 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -90.58 55.34 2.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 110.263 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.815 ' C ' HD12 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -144.14 -78.26 0.21 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.015 HG22 HG12 ' A' ' 26' ' ' ILE . 5.0 mp -151.76 -61.57 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.362 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.015 HG12 HG22 ' A' ' 25' ' ' ILE . 11.7 mm -136.85 51.97 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.365 179.907 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.408 ' HG3' ' NH1' ' A' ' 11' ' ' ARG . 2.0 tm0? 59.47 10.27 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 110.343 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.871 ' HA ' HD12 ' A' ' 31' ' ' LEU . 7.5 mtm180 66.93 43.78 2.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.1 . . . . 0.0 110.334 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.499 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 6.7 ptt? -127.27 -41.72 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 111.024 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.499 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.3 OUTLIER -108.45 8.66 27.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.548 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.871 HD12 ' HA ' ' A' ' 28' ' ' ARG . 1.2 mt -56.26 -166.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -121.18 -46.26 2.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 110.272 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.8 tp-100 48.0 64.31 1.69 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.27 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 4.4 p90 -88.65 36.07 0.79 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 37' ' ' LEU . 2.3 tt0 -57.27 -160.29 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.373 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.441 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.1 pp -36.75 -33.77 0.06 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 19.3 mtp85 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.364 -0.235 . . . . 0.0 110.364 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.415 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 6.8 pt20 -149.88 64.1 0.98 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.246 -179.903 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.626 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.1 2.85 9.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.345 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 6.9 mmtt -97.33 10.36 39.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.605 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 3.2 mm -87.12 -14.19 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.489 1.118 . . . . 0.0 109.331 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.605 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 19.9 m95 -132.48 -47.85 0.9 Allowed 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.503 ' O ' ' CZ ' ' A' ' 10' ' ' ARG . 20.4 t80 -66.58 -7.96 23.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 111.011 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -120.09 26.3 9.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 110.275 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.5 ' N ' ' HE ' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -95.99 32.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.503 ' CZ ' ' O ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -123.19 -6.21 8.32 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 110.327 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -99.91 -4.76 29.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.229 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -78.95 0.62 26.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 111.019 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 175.03 70.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.911 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.491 ' O ' ' CD ' ' A' ' 15' ' ' LYS . 38.7 p90 -77.97 56.73 1.63 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 108.035 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.502 ' O ' ' CE2' ' A' ' 19' ' ' PHE . 1.4 tptt 173.6 40.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.334 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.458 ' CD ' ' O ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -80.27 54.32 1.96 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -166.69 -41.99 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.109 . . . . 0.0 110.328 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.488 HG13 ' N ' ' A' ' 19' ' ' PHE . 5.0 p -46.75 -50.96 5.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 109.263 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.502 ' CE2' ' O ' ' A' ' 15' ' ' LYS . 32.9 m-85 -49.88 -21.52 1.19 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.491 1.119 . . . . 0.0 111.041 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.1 t-20 -72.38 -57.34 4.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -52.62 -57.58 9.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.31 -18.71 11.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.471 1.107 . . . . 0.0 109.251 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.485 ' CG ' ' O ' ' A' ' 19' ' ' PHE . 6.3 mmt85 -93.69 57.4 2.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.286 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -143.59 -73.9 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.846 HG22 HD12 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -157.35 -59.45 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.846 HD12 HG22 ' A' ' 25' ' ' ILE . 3.9 mt -136.03 38.19 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 0.0 109.269 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.431 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 60.4 tt0 68.48 -10.48 0.46 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.424 1.077 . . . . 0.0 110.272 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.555 ' H ' ' C ' ' A' ' 26' ' ' ILE . 7.9 mtt180 -151.91 7.68 0.48 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.421 ' C ' ' O ' ' A' ' 28' ' ' ARG . 5.2 ptm 36.14 47.66 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.971 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 16.2 t60 53.43 51.34 15.51 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.481 1.113 . . . . 0.0 109.61 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.2 mt -73.62 -164.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.576 1.173 . . . . 0.0 109.349 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -94.87 32.97 1.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 110.326 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.47 38.84 1.37 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.105 . . . . 0.0 110.27 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.581 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -86.63 41.38 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 111.028 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.713 ' OE1' HD12 ' A' ' 36' ' ' LEU . 1.4 tt0 -57.16 -160.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 110.27 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.801 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.71 -29.02 0.08 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.252 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.801 ' N ' HD13 ' A' ' 36' ' ' LEU . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.917 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.666 ' C ' HD13 ' A' ' 3' ' ' ILE . 32.6 mt-30 65.43 64.59 0.59 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 1.013 ' N ' HD13 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -81.79 5.5 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 8.3 mmtp -101.84 11.27 38.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.526 HG22 ' N ' ' A' ' 6' ' ' TRP . 3.4 mm -58.88 -90.16 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.526 ' N ' HG22 ' A' ' 5' ' ' ILE . 0.1 OUTLIER -72.09 151.22 43.22 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.123 . . . . 0.0 108.038 179.96 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 1.0 OUTLIER 76.4 -6.07 2.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 110.964 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.45 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.9 OUTLIER -138.75 11.39 2.68 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.591 1.182 . . . . 0.0 110.249 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -104.17 66.49 0.82 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.492 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -128.02 -34.25 2.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.478 1.111 . . . . 0.0 110.291 -179.938 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.492 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 6.5 ttp180 -62.89 -12.56 25.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 110.276 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.1 ptt? -81.53 7.37 12.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 111.022 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -96.41 -65.5 0.96 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.488 1.118 . . . . 0.0 109.226 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.47 ' O ' ' CG ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -93.12 43.04 1.11 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 108.002 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.47 ' CG ' ' O ' ' A' ' 14' ' ' TRP . 2.6 mttt 178.99 76.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.411 1.07 . . . . 0.0 109.252 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -177.36 36.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.411 ' O ' ' N ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER 178.89 -37.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.584 1.178 . . . . 0.0 110.338 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.421 HG12 ' H ' ' A' ' 18' ' ' VAL . 0.9 OUTLIER -47.99 -45.46 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.256 -179.964 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 17.9 m-85 -55.03 -20.94 10.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.956 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.411 ' N ' ' O ' ' A' ' 17' ' ' ARG . 13.4 t-20 -75.15 -56.23 4.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -55.09 -43.11 73.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.94 -16.68 62.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.105 . . . . 0.0 109.261 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.86 57.06 1.79 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 110.264 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.636 ' O ' HD12 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -143.77 -72.2 0.29 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.258 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.762 HG22 HD12 ' A' ' 26' ' ' ILE . 1.0 OUTLIER -161.99 -60.95 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.762 HD12 HG22 ' A' ' 25' ' ' ILE . 4.1 mt -134.54 50.15 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? 61.59 8.69 2.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.445 ' NE ' ' OD1' ' A' ' 24' ' ' ASP . 3.6 mtt180 71.83 51.15 0.23 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.34 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.675 ' HG2' HG22 ' A' ' 26' ' ' ILE . 15.2 ptm -135.3 -42.82 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.954 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.596 ' HB3' HD13 ' A' ' 26' ' ' ILE . 1.3 t-80 -102.85 7.92 39.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.53 -179.93 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.866 HD13 HE22 ' A' ' 33' ' ' GLN . 3.5 mt -69.62 -164.99 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.379 179.916 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.426 ' HB3' ' NH1' ' A' ' 32' ' ' ARG . 1.1 mmm180 163.35 82.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 110.298 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.866 HE22 HD13 ' A' ' 31' ' ' LEU . 7.2 pm0 -114.68 60.68 0.68 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.323 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.589 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -87.14 40.11 0.9 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 111.024 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.9 tt0 -57.11 -160.48 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.257 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.765 ' C ' HD22 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.57 -29.04 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 179.935 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.687 ' H ' HD13 ' A' ' 36' ' ' LEU . 2.3 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.327 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.6 ptt180 . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.318 -0.252 . . . . 0.0 110.318 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.69 ' HB2' HD11 ' A' ' 5' ' ' ILE . 28.5 pt20 -179.36 52.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.657 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -96.25 4.22 9.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.3 5.27 47.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.432 1.082 . . . . 0.0 109.334 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.69 HD11 ' HB2' ' A' ' 2' ' ' GLN . 12.3 mt -87.15 -11.98 10.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.548 1.155 . . . . 0.0 109.277 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.597 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 15.5 m95 -128.48 -45.94 1.33 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 108.003 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.453 ' C ' ' NH2' ' A' ' 10' ' ' ARG . 2.0 t80 -79.8 7.04 9.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.098 . . . . 0.0 111.016 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -143.08 31.42 1.39 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.29 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -119.72 59.76 0.86 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.453 ' NH2' ' C ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -122.94 -6.14 8.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 110.352 179.93 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.572 ' HA ' ' CZ3' ' A' ' 14' ' ' TRP . 3.5 ttt180 -70.88 118.35 13.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.545 1.153 . . . . 0.0 110.265 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.519 ' CB ' ' O ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 82.27 2.5 1.28 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.564 ' HE3' ' CE1' ' A' ' 19' ' ' PHE . 0.3 OUTLIER -118.1 -34.52 4.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 109.311 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.572 ' CZ3' ' HA ' ' A' ' 11' ' ' ARG . 4.9 m95 41.24 28.63 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 107.964 179.93 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.488 ' N ' ' C ' ' A' ' 13' ' ' LYS . 4.1 mptt 65.26 -89.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.418 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 4.8 tttm 74.81 5.66 4.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 0.0 109.259 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.418 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 1.7 mtt85 77.91 24.54 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 110.286 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 16.0 t -71.12 -60.1 2.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.356 179.92 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.564 ' CE1' ' HE3' ' A' ' 13' ' ' LYS . 24.8 m-85 -49.83 -20.44 0.87 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 -68.11 -60.01 2.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.278 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -62.87 -48.62 78.23 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.498 1.124 . . . . 0.0 109.35 179.937 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.96 -19.29 6.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.8 mmt180 -91.65 53.41 2.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 110.26 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.775 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -142.61 -79.2 0.23 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.471 1.107 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.024 ' O ' HD13 ' A' ' 26' ' ' ILE . 21.8 mm -148.38 -63.0 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.024 HD13 ' O ' ' A' ' 25' ' ' ILE . 4.6 mm -138.53 54.24 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.439 ' NE2' ' O ' ' A' ' 27' ' ' GLN . 1.0 OUTLIER 62.81 7.86 2.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.262 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.444 ' HA ' ' CD1' ' A' ' 31' ' ' LEU . 4.4 mtp180 70.98 59.64 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 110.227 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.511 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 12.1 ptt? -152.32 -43.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 111.003 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.533 ' HB2' HG21 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -94.3 6.61 48.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.615 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.579 HD21 HG13 ' A' ' 25' ' ' ILE . 0.1 OUTLIER -62.13 -168.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.41 1.069 . . . . 0.0 109.35 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.525 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.5 OUTLIER 86.44 -17.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 110.345 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.6 OUTLIER 37.89 62.13 0.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.792 ' O ' HD23 ' A' ' 37' ' ' LEU . 19.3 p90 -69.28 -8.01 42.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.935 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.54 ' C ' ' H ' ' A' ' 37' ' ' LEU . 3.6 tt0 -71.83 164.82 25.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.316 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 1.064 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.5 -37.2 0.32 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.58 1.175 . . . . 0.0 109.273 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.792 HD23 ' O ' ' A' ' 34' ' ' TYR . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.354 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -133.35 62.43 1.66 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.54 1.15 . . . . 0.0 110.332 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.756 HG22 ' CZ3' ' A' ' 6' ' ' TRP . 0.2 OUTLIER -89.32 -3.45 9.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.918 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.684 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER 58.51 21.04 8.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 0.0 109.263 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.789 HG22 ' O ' ' A' ' 5' ' ' ILE . 45.1 mt 13.18 66.42 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 -179.945 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.756 ' CZ3' HG22 ' A' ' 3' ' ' ILE . 4.0 m-90 -66.72 -38.64 87.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 108.047 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -85.13 42.38 0.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.385 1.053 . . . . 0.0 111.012 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.604 ' HB2' HG23 ' A' ' 5' ' ' ILE . 3.0 mt-30 173.0 39.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.284 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -136.3 97.36 3.57 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.469 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 176.0 -34.68 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.557 1.161 . . . . 0.0 110.289 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.469 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 0.7 OUTLIER -52.82 -20.26 3.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 110.257 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.92 8.36 10.63 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.54 1.15 . . . . 0.0 111.027 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 ttmp? -129.42 10.95 5.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.66 ' C ' ' CE3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -86.78 50.59 2.04 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.926 -1.138 . . . . 0.0 107.926 -179.937 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.559 ' HB2' ' CZ3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -150.66 142.49 23.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.145 . . . . 0.0 109.341 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.11 5.6 40.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.47 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 8.8 mtm180 -80.8 -20.72 41.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 110.322 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 24.6 t -50.1 -54.17 9.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.355 1.035 . . . . 0.0 109.359 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.43 ' O ' ' HB3' ' A' ' 22' ' ' ALA . 15.7 m-85 -49.54 -21.46 0.98 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.47 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -70.6 -58.27 3.86 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.447 1.092 . . . . 0.0 109.333 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.47 ' OD1' ' CG ' ' A' ' 28' ' ' ARG . 0.6 OUTLIER -49.25 -33.25 12.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.37 179.943 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 19' ' ' PHE . . . -54.09 -21.64 9.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.3 mpp_? -93.07 54.67 2.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.699 ' O ' HG23 ' A' ' 25' ' ' ILE . 1.3 m-20 -137.86 -72.17 0.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.191 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.034 ' O ' HD13 ' A' ' 26' ' ' ILE . 0.5 OUTLIER -161.25 -62.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.034 HD13 ' O ' ' A' ' 25' ' ' ILE . 8.5 mm -135.71 53.24 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.4 1.063 . . . . 0.0 109.327 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.423 ' O ' ' HB2' ' A' ' 28' ' ' ARG . 3.5 tm0? 61.9 10.57 3.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 110.305 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.803 ' HA ' HD12 ' A' ' 31' ' ' LEU . 6.2 mtp180 70.15 41.63 1.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.296 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.518 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 15.2 ptt? -120.17 -42.74 2.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.093 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.518 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.8 t60 -84.36 7.41 19.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 109.629 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.87 ' HG ' HD11 ' A' ' 25' ' ' ILE . 0.2 OUTLIER -57.87 -161.56 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.557 ' O ' ' C ' ' A' ' 33' ' ' GLN . 1.8 tpp180 -61.99 -71.51 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.315 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.557 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 24.93 60.6 0.05 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.416 1.073 . . . . 0.0 110.239 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 4.9 p90 -87.77 36.66 0.77 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 110.994 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.457 ' O ' ' N ' ' A' ' 37' ' ' LEU . 2.0 tt0 -57.17 -160.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.294 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.451 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.1 pp -36.81 -33.74 0.06 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.457 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 68.1 mtt180 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 22.4 mt-30 64.98 61.05 0.78 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.577 1.173 . . . . 0.0 110.242 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.616 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -92.95 0.81 9.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.327 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.55 -6.5 41.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 8' ' ' GLN . 3.4 mt -112.93 79.74 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.607 ' CZ3' ' O ' ' A' ' 3' ' ' ILE . 3.6 m95 -41.52 -64.99 0.49 Allowed 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.991 -1.115 . . . . 0.0 107.991 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -42.45 -25.85 0.09 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.487 ' N ' ' O ' ' A' ' 5' ' ' ILE . 0.8 OUTLIER -101.38 41.0 1.23 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.447 1.092 . . . . 0.0 110.316 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.496 ' OD1' HG23 ' A' ' 3' ' ' ILE . 0.7 OUTLIER -143.42 15.89 1.84 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -179.929 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.447 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -169.45 -33.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.08 . . . . 0.0 110.36 179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.447 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 23.9 ttt180 -91.2 -2.67 57.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.54 1.15 . . . . 0.0 110.319 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.4 ttt -72.07 -2.71 19.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 179.72 -40.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 1.5 m-90 -84.96 61.47 6.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.133 . . . . 0.0 108.005 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.751 ' O ' HG12 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -108.18 -86.98 0.5 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.4 ttmt 59.53 15.79 4.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.328 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.453 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 19.0 mtt-85 76.36 14.85 2.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.254 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.751 HG12 ' O ' ' A' ' 15' ' ' LYS . 4.2 p -48.03 -58.57 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 109.345 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.584 ' H ' HG13 ' A' ' 18' ' ' VAL . 28.6 m-85 -53.01 -19.01 2.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 110.936 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.453 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.1 t-20 -77.21 -55.81 5.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 109.259 -179.916 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.446 ' OD2' ' NH1' ' A' ' 28' ' ' ARG . 4.5 m-20 -56.24 -47.69 77.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.379 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.11 -18.68 26.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.426 ' O ' ' CD ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -93.15 55.43 2.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.47 1.106 . . . . 0.0 110.278 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.562 ' C ' HD13 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -140.76 -74.24 0.34 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.81 ' HB ' HD12 ' A' ' 26' ' ' ILE . 0.0 OUTLIER -155.25 -60.59 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.255 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.86 HG21 ' CB ' ' A' ' 30' ' ' HIS . 5.3 mp -146.77 49.49 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 64.25 8.63 4.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 110.353 -179.905 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.446 ' NH1' ' OD2' ' A' ' 21' ' ' ASP . 0.5 OUTLIER 69.09 56.66 0.39 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.519 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 8.2 ptm -148.44 -43.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.996 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.86 ' CB ' HG21 ' A' ' 26' ' ' ILE . 21.8 t60 -84.72 8.36 17.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.638 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.52 HD21 HG13 ' A' ' 25' ' ' ILE . 11.3 mt -67.1 -169.87 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.526 ' O ' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -97.79 -84.28 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.962 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.526 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 27.19 60.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.314 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.612 ' CD2' HD23 ' A' ' 37' ' ' LEU . 0.0 OUTLIER -89.15 28.5 1.2 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.06 -16.1 59.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.122 . . . . 0.0 110.244 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.89 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -90.49 -21.27 21.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.464 1.102 . . . . 0.0 109.317 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.868 ' N ' HD13 ' A' ' 36' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.377 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.555 ' HB2' HD11 ' A' ' 3' ' ' ILE . 28.0 mtt180 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.328 -0.249 . . . . 0.0 110.328 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.589 ' OE1' HD11 ' A' ' 5' ' ' ILE . 5.0 pt20 -83.79 47.01 1.23 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 110.241 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.555 HD11 ' HB2' ' A' ' 1' ' ' ARG . 0.1 OUTLIER -95.92 5.36 8.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.245 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.487 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 3.0 pttt -97.87 8.87 44.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.589 HD11 ' OE1' ' A' ' 2' ' ' GLN . 81.2 mt -58.54 -89.98 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.683 ' HA ' HH21 ' A' ' 10' ' ' ARG . 0.1 OUTLIER -73.38 149.97 42.14 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.532 1.145 . . . . 0.0 108.04 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.516 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 2.3 t80 76.24 -6.21 2.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.426 1.079 . . . . 0.0 110.961 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.487 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.2 OUTLIER -138.48 11.18 2.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 110.299 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -104.14 8.5 36.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.683 HH21 ' HA ' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -134.94 -44.37 0.73 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.263 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.428 ' HB3' ' NH1' ' A' ' 11' ' ' ARG . 7.1 ttp-105 -50.74 -23.53 2.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.577 1.173 . . . . 0.0 110.284 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 5.1 ttt -77.07 3.22 12.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.575 1.172 . . . . 0.0 110.972 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.459 ' C ' ' N ' ' A' ' 15' ' ' LYS . 10.4 tttp 179.73 65.39 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.545 1.153 . . . . 0.0 109.33 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.518 ' O ' ' CB ' ' A' ' 15' ' ' LYS . 2.0 m-90 -45.41 -25.96 0.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 107.95 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.518 ' CB ' ' O ' ' A' ' 14' ' ' TRP . 7.5 ttpt 88.71 -43.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 109.358 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' LYS . 6.9 mmtp -39.82 -32.7 0.16 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.409 ' N ' ' C ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 68.47 22.07 7.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 110.258 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.558 HG13 ' N ' ' A' ' 19' ' ' PHE . 8.4 p -96.29 -54.0 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.558 ' N ' HG13 ' A' ' 18' ' ' VAL . 31.3 m-85 -52.62 -19.64 2.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.483 ' C ' ' O ' ' A' ' 25' ' ' ILE . 9.1 t-20 -81.38 -52.87 6.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.256 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.409 ' HA ' ' CA ' ' A' ' 25' ' ' ILE . 6.5 p30 -80.03 34.51 0.3 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.478 1.112 . . . . 0.0 109.272 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.47 ' H ' ' C ' ' A' ' 20' ' ' ASN . . . -58.33 -31.03 67.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.639 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 4.1 tpt85 -136.12 21.69 3.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.275 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.639 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 3.6 m-20 144.44 -69.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.627 HD13 ' O ' ' A' ' 24' ' ' ASP . 36.6 mm -147.18 -44.26 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.764 HG22 ' HG2' ' A' ' 29' ' ' MET . 2.6 mp -136.3 47.55 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.499 ' HA ' ' CB ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER 56.57 13.55 1.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.277 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.428 ' HB2' ' O ' ' A' ' 27' ' ' GLN . 5.2 mtt180 65.14 45.99 2.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.764 ' HG2' HG22 ' A' ' 26' ' ' ILE . 10.5 ptm -123.64 -38.36 2.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 110.99 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.445 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.1 t-80 -116.37 6.25 13.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 109.628 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.423 HD11 ' HB3' ' A' ' 24' ' ' ASP . 0.2 OUTLIER -61.41 -164.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.132 . . . . 0.0 109.299 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 10.3 tpp180 -83.07 -60.4 2.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.304 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 2.8 tp-100 39.66 58.89 1.95 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.554 1.158 . . . . 0.0 110.317 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.562 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -87.08 40.67 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.449 ' C ' ' N ' ' A' ' 37' ' ' LEU . 4.5 tt0 -60.11 -159.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.317 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.801 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.86 -28.84 0.08 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 109.257 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.801 ' N ' HD13 ' A' ' 36' ' ' LEU . 2.4 mt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.341 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.334 -0.247 . . . . 0.0 110.334 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.5 pt20 -141.33 49.0 1.64 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.281 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.634 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.54 1.48 9.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.298 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.489 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -103.85 13.29 33.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.421 ' HB ' ' CE3' ' A' ' 6' ' ' TRP . 4.0 mm -57.39 -91.99 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.436 1.085 . . . . 0.0 109.376 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.503 ' O ' ' CB ' ' A' ' 7' ' ' PHE . 0.1 OUTLIER -72.25 150.38 43.68 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.503 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 0.6 OUTLIER 75.85 -5.61 2.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 1.103 . . . . 0.0 110.989 -179.939 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.489 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 4.5 mt-30 -139.46 12.18 2.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.167 . . . . 0.0 110.291 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -107.04 -20.66 13.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -134.0 -44.47 0.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.268 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.545 ' HA ' ' CZ2' ' A' ' 14' ' ' TRP . 3.1 ttt180 -51.31 -21.09 1.96 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 110.346 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.444 ' O ' ' CE ' ' A' ' 15' ' ' LYS . 2.6 ttp -80.91 7.41 10.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.6 1.187 . . . . 0.0 111.024 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.56 ' HB2' ' CE3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -89.12 -54.1 4.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 -179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.56 ' CE3' ' HB2' ' A' ' 13' ' ' LYS . 12.9 p90 -95.19 48.32 1.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.444 ' CE ' ' O ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -70.89 63.48 0.3 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.412 ' N ' ' O ' ' A' ' 14' ' ' TRP . 2.9 ttmm -65.92 -46.3 78.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.17 . . . . 0.0 109.321 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.59 24.53 0.88 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.437 1.086 . . . . 0.0 110.318 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 11.2 t -58.24 -61.39 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 109.297 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 12.2 m-85 -49.79 -20.39 0.85 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 111.029 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.511 ' C ' ' H ' ' A' ' 22' ' ' ALA . 6.7 t30 -83.57 -51.19 7.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.447 ' C ' ' N ' ' A' ' 23' ' ' ARG . 18.2 p30 -78.78 26.03 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.275 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.698 ' HB3' ' HB2' ' A' ' 27' ' ' GLN . . . -38.69 -31.67 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 109.317 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.564 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -175.09 52.45 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.137 . . . . 0.0 110.288 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.564 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 1.3 m-20 151.16 -78.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.364 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.519 HG22 ' CD1' ' A' ' 26' ' ' ILE . 4.1 mm -155.63 -39.96 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.096 . . . . 0.0 109.406 179.891 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.778 HG22 ' O ' ' A' ' 26' ' ' ILE . 3.5 mt -133.16 33.18 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.587 1.179 . . . . 0.0 109.291 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.698 ' HB2' ' HB3' ' A' ' 22' ' ' ALA . 33.1 tt0 67.87 1.41 2.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.413 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER 164.52 37.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 110.352 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.422 ' HG3' ' N ' ' A' ' 30' ' ' HIS . 2.9 ptt? -44.8 -25.29 0.28 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 111.036 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.422 ' N ' ' HG3' ' A' ' 29' ' ' MET . 0.2 OUTLIER 168.53 41.3 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.428 1.08 . . . . 0.0 109.604 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.605 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.55 -157.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 109.292 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.605 ' H ' HD12 ' A' ' 31' ' ' LEU . 1.1 mmm180 159.08 -43.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.133 . . . . 0.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.532 ' CD ' ' O ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.64 48.83 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.353 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.584 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -68.35 50.71 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.542 ' CD ' HD23 ' A' ' 36' ' ' LEU . 1.3 tt0 -57.15 -160.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.356 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.542 HD23 ' CD ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -36.78 -33.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 35' ' ' GLU . 1.7 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.37 1.044 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 16.2 mtt180 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.27 -0.27 . . . . 0.0 110.27 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -126.01 68.63 1.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.27 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.644 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.61 2.41 9.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.549 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 87.9 mttt -93.29 6.37 48.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.632 HG22 ' CB ' ' A' ' 8' ' ' GLN . 3.5 mm -90.43 41.36 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.284 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.549 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.3 m-90 -47.08 -26.61 1.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 108.062 179.92 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.696 ' O ' HG22 ' A' ' 18' ' ' VAL . 59.1 m-85 -87.98 36.44 0.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 111.066 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.632 ' CB ' HG22 ' A' ' 5' ' ' ILE . 4.5 tt0 -177.69 35.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 110.311 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -126.57 101.89 6.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.314 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.517 ' C ' ' H ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -171.28 -37.15 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.456 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 2.6 tpt180 69.99 -44.04 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 110.265 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.517 ' H ' ' C ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -75.65 6.65 4.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER 177.1 64.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.314 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.441 ' CD1' ' O ' ' A' ' 14' ' ' TRP . 34.2 p90 -70.92 58.5 0.21 Allowed 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.486 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.7 OUTLIER -176.85 -133.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 -179.907 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.486 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 87.0 -53.72 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.2 ptt-85 -158.22 25.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.696 HG22 ' O ' ' A' ' 7' ' ' PHE . 52.6 t -74.09 -58.72 4.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 20.2 m-85 -49.43 -21.0 0.8 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 111.064 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.473 ' O ' ' N ' ' A' ' 27' ' ' GLN . 4.2 t-20 -85.94 -49.57 7.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.421 1.075 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.473 ' O ' ' C ' ' A' ' 22' ' ' ALA . 0.5 OUTLIER -87.32 21.49 2.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.499 ' O ' ' CD ' ' A' ' 23' ' ' ARG . . . -35.39 -40.07 0.14 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.499 ' CD ' ' O ' ' A' ' 22' ' ' ALA . 0.3 OUTLIER 168.71 42.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.521 ' O ' ' CB ' ' A' ' 25' ' ' ILE . 0.5 OUTLIER -152.68 -66.85 0.16 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.96 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.787 HG22 HD12 ' A' ' 26' ' ' ILE . 0.1 OUTLIER 161.97 -47.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.354 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.787 HD12 HG22 ' A' ' 25' ' ' ILE . 4.0 mt -136.19 29.94 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.473 ' N ' ' O ' ' A' ' 20' ' ' ASN . 10.9 tt0 68.35 -0.67 2.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.507 ' O ' ' N ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -176.46 24.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.451 ' C ' ' O ' ' A' ' 28' ' ' ARG . 8.6 ptm 33.94 34.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.96 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 28' ' ' ARG . 9.6 t60 66.24 54.17 0.97 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.571 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.507 ' N ' ' O ' ' A' ' 28' ' ' ARG . 6.7 mt -98.84 -168.72 1.67 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 109.237 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -165.2 48.04 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER 50.12 65.16 1.51 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.158 . . . . 0.0 110.288 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 9.6 p90 -77.8 -8.37 57.92 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 0.0 110.983 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.523 ' C ' ' H ' ' A' ' 37' ' ' LEU . 1.8 tt0 -76.34 163.45 26.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 110.28 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 1.05 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.08 -38.4 0.38 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.571 1.169 . . . . 0.0 109.332 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.745 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.073 . . . . 0.0 109.277 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.2 ptt180 . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.316 -0.253 . . . . 0.0 110.316 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 22.2 pt20 -164.68 49.65 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 110.326 -179.926 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.7 HG22 ' CZ3' ' A' ' 6' ' ' TRP . 0.2 OUTLIER -87.92 -4.61 10.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.348 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.678 ' O ' ' C ' ' A' ' 5' ' ' ILE . 42.5 mttt 58.56 21.08 8.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.8 HG22 ' O ' ' A' ' 5' ' ' ILE . 1.3 mm 12.92 66.6 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.7 ' CZ3' HG22 ' A' ' 3' ' ' ILE . 4.0 m-90 -66.73 -42.33 86.47 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 107.991 -1.115 . . . . 0.0 107.991 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.454 ' C ' ' NH2' ' A' ' 10' ' ' ARG . 54.4 t80 -82.39 46.05 1.01 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.964 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.492 ' N ' HH21 ' A' ' 10' ' ' ARG . 0.1 OUTLIER 169.66 40.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 110.348 179.961 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -137.88 32.29 2.45 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.504 ' NE ' ' H ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -167.55 -39.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.332 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.609 ' CG ' HG21 ' A' ' 18' ' ' VAL . 0.5 OUTLIER -64.27 -10.11 21.67 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.408 1.068 . . . . 0.0 110.296 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.38 28.21 0.99 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 111.039 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.63 -70.17 0.34 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.127 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.486 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -89.61 46.91 1.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 108.015 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 19.2 tttt -70.1 61.98 0.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -173.44 34.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.155 . . . . 0.0 109.305 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.405 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER 178.08 -35.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 0.0 110.232 179.942 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.609 HG21 ' CG ' ' A' ' 11' ' ' ARG . 14.8 m -45.37 -53.67 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.509 ' CZ ' ' HD2' ' A' ' 11' ' ' ARG . 37.8 m-85 -47.77 -22.44 0.54 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.128 . . . . 0.0 111.005 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.405 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 11.4 t-20 -78.0 -53.74 7.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.132 . . . . 0.0 109.309 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -50.56 -57.77 7.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 109.285 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.47 -20.0 6.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.397 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.44 57.38 3.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.328 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.806 ' C ' HD12 ' A' ' 25' ' ' ILE . 0.8 OUTLIER -147.27 -78.18 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.044 HG22 HG12 ' A' ' 26' ' ' ILE . 5.0 mp -151.66 -61.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.044 HG12 HG22 ' A' ' 25' ' ' ILE . 11.7 mm -136.83 48.8 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 8.6 tt0 62.28 7.44 2.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.639 ' HA ' HD12 ' A' ' 31' ' ' LEU . 8.9 mtm180 66.6 58.68 0.63 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.456 1.097 . . . . 0.0 110.33 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 5.3 ptp -156.21 -44.31 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 110.987 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.865 ' HB3' HG21 ' A' ' 26' ' ' ILE . 1.1 t60 -102.53 7.74 40.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.371 1.044 . . . . 0.0 109.606 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.639 HD12 ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -55.24 -167.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.437 1.086 . . . . 0.0 109.25 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.402 ' O ' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -150.11 22.16 0.86 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 0.0 110.332 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 32' ' ' ARG . 1.5 mp0 38.98 54.93 2.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.334 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.554 ' HA ' HD12 ' A' ' 37' ' ' LEU . 4.1 m-85 -64.34 -9.74 19.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 0.0 110.992 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 1.102 ' C ' HD13 ' A' ' 36' ' ' LEU . 0.5 OUTLIER -79.97 -173.55 3.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 1.102 HD13 ' C ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER 36.86 23.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.658 ' N ' ' O ' ' A' ' 35' ' ' GLU . 24.7 mt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.457 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 25.5 mt-30 -138.83 47.81 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 110.276 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.657 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -97.67 3.32 10.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.08 9.31 43.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.572 ' O ' ' N ' ' A' ' 7' ' ' PHE . 6.6 mt -96.93 -17.82 6.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.513 ' CD1' ' O ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER 50.03 -88.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 108.036 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.572 ' N ' ' O ' ' A' ' 5' ' ' ILE . 6.6 m-30 -39.52 -26.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 111.009 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.48 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 3.0 tt0 -109.08 52.78 0.7 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.156 . . . . 0.0 110.309 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.505 ' OD1' HG23 ' A' ' 3' ' ' ILE . 3.1 m-80 -139.05 14.14 2.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.474 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -169.66 -37.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.318 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.474 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.2 OUTLIER 68.62 -49.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.226 179.942 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.43 ' N ' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -66.77 1.11 1.97 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.918 -179.926 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.657 ' HD2' HG21 ' A' ' 18' ' ' VAL . 0.1 OUTLIER -175.34 68.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.583 1.177 . . . . 0.0 109.336 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.479 ' HB2' ' CA ' ' A' ' 7' ' ' PHE . 31.9 p90 -70.54 58.29 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 107.986 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.596 ' O ' HG22 ' A' ' 18' ' ' VAL . 3.1 mttt -159.07 98.5 1.46 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.322 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -92.86 26.01 2.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.419 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -113.22 -29.49 7.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.281 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.657 HG21 ' HD2' ' A' ' 13' ' ' LYS . 0.4 OUTLIER -48.46 -45.9 14.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -56.42 -20.14 18.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 111.035 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.419 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.1 t-20 -72.39 -57.65 4.02 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.11 . . . . 0.0 109.264 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -50.22 -55.31 15.78 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.4 -19.71 6.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.49 56.96 3.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.312 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.782 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -145.02 -78.25 0.19 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.263 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.0 ' O ' HD13 ' A' ' 26' ' ' ILE . 19.5 mm -147.12 -60.59 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.0 HD13 ' O ' ' A' ' 25' ' ' ILE . 11.3 mm -137.01 33.72 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.405 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 39.7 tt0 67.06 -4.42 0.82 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.307 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.829 ' NH1' HG22 ' A' ' 26' ' ' ILE . 0.0 OUTLIER -164.88 15.4 0.05 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.521 1.138 . . . . 0.0 110.292 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.554 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER 62.59 -57.42 0.14 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 111.02 179.921 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.571 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.1 OUTLIER -176.22 24.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.587 179.936 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.6 mt -84.79 -164.96 1.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 109.322 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.7 mmm180 -118.4 46.36 1.83 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.288 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -88.31 42.25 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 7.6 p90 -67.95 -7.82 31.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.14 . . . . 0.0 111.031 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.526 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -74.94 163.7 27.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.267 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 1.038 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.75 -39.86 0.43 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.574 1.171 . . . . 0.0 109.307 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.695 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 63.1 mtt180 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.893 ' HB3' HD11 ' A' ' 5' ' ' ILE . 3.2 mm-40 -108.66 54.12 0.67 Allowed 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.453 1.096 . . . . 0.0 110.276 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.675 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -100.28 8.49 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.264 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.7 tttp -107.89 18.48 21.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.893 HD11 ' HB3' ' A' ' 2' ' ' GLN . 8.4 mt -92.19 26.26 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.553 1.158 . . . . 0.0 109.281 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.589 ' HE1' HG22 ' A' ' 3' ' ' ILE . 3.3 m95 -105.44 155.14 19.43 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.475 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 1.9 t80 74.49 -7.32 1.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -151.13 16.82 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 110.231 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.779 ' ND2' HG22 ' A' ' 5' ' ' ILE . 2.0 t-20 -61.48 -69.39 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.507 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -177.43 30.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.333 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -178.85 -34.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.268 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.401 ' SD ' ' CB ' ' A' ' 9' ' ' ASN . 0.1 OUTLIER -72.42 3.78 4.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.995 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.7 tmtm? -90.82 -65.34 1.02 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.4 ' O ' ' C ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -93.45 45.16 1.15 Allowed 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.506 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.1 OUTLIER -39.65 -81.08 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.506 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 2.1 ttpp 88.14 -44.96 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.327 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.55 -20.29 50.97 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.561 1.163 . . . . 0.0 110.305 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.61 HG13 ' CD1' ' A' ' 19' ' ' PHE . 10.6 p -65.46 -52.9 45.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.474 1.109 . . . . 0.0 109.376 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.8 ' HA ' ' HB2' ' A' ' 22' ' ' ALA . 6.6 m-85 -50.46 -20.7 1.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 111.044 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -63.7 -62.75 1.45 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.349 179.913 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 22' ' ' ALA . 1.5 m-20 -94.07 8.25 42.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.572 1.17 . . . . 0.0 109.302 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.8 ' HB2' ' HA ' ' A' ' 19' ' ' PHE . . . -40.52 -48.55 2.84 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.416 1.073 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 170.49 45.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.58 1.175 . . . . 0.0 110.26 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.588 ' O ' ' HB ' ' A' ' 25' ' ' ILE . 0.7 OUTLIER -118.95 -47.68 2.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.741 HG22 HD12 ' A' ' 26' ' ' ILE . 0.2 OUTLIER 91.08 -25.37 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.741 HD12 HG22 ' A' ' 25' ' ' ILE . 3.5 mt -139.33 21.77 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.466 ' O ' ' CB ' ' A' ' 28' ' ' ARG . 36.6 tt0 67.61 7.35 5.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.466 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER 160.72 39.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.293 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.546 ' HB3' HG22 ' A' ' 25' ' ' ILE . 9.1 ptt? -46.49 -25.21 0.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.427 1.08 . . . . 0.0 110.999 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.411 ' CB ' ' O ' ' A' ' 29' ' ' MET . 0.1 OUTLIER 168.92 40.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.565 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.603 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.6 -157.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.324 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.603 ' H ' HD12 ' A' ' 31' ' ' LEU . 6.1 tpm_? 179.31 -47.26 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.503 1.127 . . . . 0.0 110.347 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 68.73 42.21 1.47 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 0.0 110.321 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.454 ' CD1' ' N ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -68.08 -8.03 34.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.531 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -76.33 163.74 26.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.155 . . . . 0.0 110.286 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 1.048 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.72 -39.7 0.42 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.682 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.8 mt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 13.0 ptt180 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.481 ' CB ' HG13 ' A' ' 5' ' ' ILE . 1.1 pt20 -149.43 48.11 0.96 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.586 1.179 . . . . 0.0 110.317 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.651 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -99.67 5.04 10.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.405 1.065 . . . . 0.0 109.251 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.574 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 5.1 mtpt -141.1 18.72 2.27 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.557 1.16 . . . . 0.0 109.29 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.528 HG21 ' O ' ' A' ' 8' ' ' GLN . 3.7 mm -86.03 -80.32 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.574 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 3.3 m-90 73.74 -60.3 0.53 Allowed 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -87.27 36.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 110.934 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.528 ' O ' HG21 ' A' ' 5' ' ' ILE . 0.2 OUTLIER 176.13 38.5 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 110.307 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 23.0 t-20 -122.44 106.65 11.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.241 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.454 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 176.84 -34.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 110.315 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.454 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -60.1 -14.31 16.25 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.125 . . . . 0.0 110.262 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.42 -2.88 34.14 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.469 1.106 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.08 71.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 39.0 p90 -77.12 56.88 1.32 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 107.988 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.564 ' HB3' ' CZ ' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -129.65 21.45 5.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.333 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 19.4 mmtt -79.38 57.23 2.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.253 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.482 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -175.68 -37.77 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.459 1.099 . . . . 0.0 110.268 179.911 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.551 HG13 ' N ' ' A' ' 19' ' ' PHE . 7.6 p -60.21 -53.68 45.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.564 ' CZ ' ' HB3' ' A' ' 15' ' ' LYS . 14.2 m-85 -53.63 -22.12 8.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 110.982 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.482 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 63.6 t-20 -40.64 -73.12 0.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.43 1.081 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.499 ' HA ' ' CA ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -94.9 24.29 4.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 43.51 26.85 0.12 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.449 1.093 . . . . 0.0 109.358 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.44 ' N ' ' C ' ' A' ' 21' ' ' ASP . 0.5 OUTLIER 69.04 46.52 0.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.098 . . . . 0.0 110.344 -179.916 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.454 ' O ' HG12 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -125.6 -79.84 0.61 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.392 1.057 . . . . 0.0 109.356 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.808 HG22 HD12 ' A' ' 26' ' ' ILE . 1.0 OUTLIER -161.04 -64.74 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.808 HD12 HG22 ' A' ' 25' ' ' ILE . 3.8 mt -136.58 41.76 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.417 1.073 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.5 ' O ' ' CD ' ' A' ' 28' ' ' ARG . 46.7 tt0 66.13 6.57 4.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.444 1.09 . . . . 0.0 110.267 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.636 ' HA ' HD22 ' A' ' 31' ' ' LEU . 0.0 OUTLIER 72.46 50.93 0.18 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.334 -179.92 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.64 ' HG2' HG22 ' A' ' 26' ' ' ILE . 3.4 ptt? -136.03 -42.58 0.65 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.672 ' HB3' HG21 ' A' ' 26' ' ' ILE . 5.4 t60 -112.29 10.19 20.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.568 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.636 HD22 ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -58.54 -157.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.342 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.4 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.4 OUTLIER 176.11 59.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 -179.93 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.507 ' O ' ' CD1' ' A' ' 36' ' ' LEU . 1.9 mp0 -101.82 53.8 0.81 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 110.302 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 -66.62 -7.53 21.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -56.68 -23.75 44.01 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.518 1.136 . . . . 0.0 110.3 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.895 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -119.71 -9.83 9.68 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.492 1.12 . . . . 0.0 109.355 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.45 ' N ' HD13 ' A' ' 36' ' ' LEU . 4.2 pp . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.454 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 4.9 mt-30 -125.23 51.76 1.66 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.454 1.096 . . . . 0.0 110.362 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.627 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.72 1.55 9.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.464 1.102 . . . . 0.0 109.335 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.573 ' HG3' ' CH2' ' A' ' 6' ' ' TRP . 0.9 OUTLIER -93.91 6.57 48.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 109.306 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.57 HG22 ' O ' ' A' ' 8' ' ' GLN . 7.0 mt -102.71 47.59 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 0.0 109.297 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.573 ' CH2' ' HG3' ' A' ' 4' ' ' LYS . 1.0 OUTLIER -57.89 -44.56 86.81 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.474 1.109 . . . . 0.0 108.022 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.41 ' O ' ' CG ' ' A' ' 12' ' ' MET . 3.7 t80 -63.95 -10.38 20.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 111.011 179.924 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.57 ' O ' HG22 ' A' ' 5' ' ' ILE . 4.1 tt0 -154.92 66.05 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.277 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.452 ' ND2' ' O ' ' A' ' 5' ' ' ILE . 0.3 OUTLIER -111.49 -79.48 0.58 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.558 ' HA ' ' CZ3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -146.19 5.9 0.98 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.406 ' HD2' HG23 ' A' ' 18' ' ' VAL . 38.1 ttp180 -114.91 -4.48 12.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.41 ' CG ' ' O ' ' A' ' 7' ' ' PHE . 9.5 tpt -89.3 17.74 5.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 111.001 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -166.33 -59.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 0.0 109.305 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.558 ' CZ3' ' HA ' ' A' ' 10' ' ' ARG . 2.1 m-90 -80.57 60.61 3.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 107.939 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.45 ' HB2' HG12 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -37.56 96.74 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 0.0 OUTLIER -86.05 44.56 1.14 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.542 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 2.3 mtt180 88.4 30.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 110.274 179.934 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.567 HG13 ' N ' ' A' ' 19' ' ' PHE . 14.6 p -62.61 -55.33 24.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.567 ' N ' HG13 ' A' ' 18' ' ' VAL . 9.6 m-85 -55.88 -18.1 8.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.135 . . . . 0.0 111.05 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.44 ' O ' ' N ' ' A' ' 27' ' ' GLN . 4.7 t-20 -85.8 -50.91 6.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.245 -179.931 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 23' ' ' ARG . 1.2 m-20 -89.25 23.09 2.6 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 0.0 109.299 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.484 ' O ' ' CB ' ' A' ' 23' ' ' ARG . . . -37.54 -32.56 0.05 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.136 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.484 ' CB ' ' O ' ' A' ' 22' ' ' ALA . 0.0 OUTLIER 159.69 45.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.426 1.079 . . . . 0.0 110.332 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.952 ' CG ' HD13 ' A' ' 31' ' ' LEU . 11.7 m-20 -153.32 -67.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.987 ' O ' HD12 ' A' ' 26' ' ' ILE . 0.1 OUTLIER 161.69 -43.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.52 1.137 . . . . 0.0 109.307 -179.909 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.987 HD12 ' O ' ' A' ' 25' ' ' ILE . 1.1 mp -138.41 17.41 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.414 1.071 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.44 ' N ' ' O ' ' A' ' 20' ' ' ASN . 36.6 tt0 65.8 5.48 3.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.438 1.086 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.638 ' C ' ' H ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER 166.17 41.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.588 1.18 . . . . 0.0 110.255 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.552 ' O ' ' CB ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER -66.36 21.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.428 1.08 . . . . 0.0 111.031 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.638 ' H ' ' C ' ' A' ' 28' ' ' ARG . 8.3 t60 92.6 40.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.561 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.952 HD13 ' CG ' ' A' ' 24' ' ' ASP . 0.3 OUTLIER -85.71 -103.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.589 1.181 . . . . 0.0 109.267 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.668 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 8.7 tpp180 98.69 9.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.107 . . . . 0.0 110.307 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.589 ' CD ' ' N ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -172.73 92.4 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.302 -179.953 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.562 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -84.74 44.34 1.05 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.452 1.095 . . . . 0.0 111.033 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 37' ' ' LEU . 1.6 tt0 -57.04 -160.77 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.467 1.105 . . . . 0.0 110.329 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.447 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.2 pp -36.83 -33.81 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.422 1.076 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.455 ' N ' ' O ' ' A' ' 35' ' ' GLU . 1.1 mt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.414 ' HD3' ' NH2' ' A' ' 10' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.712 ' C ' HD13 ' A' ' 3' ' ' ILE . 3.4 pt20 -102.0 69.34 1.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.446 1.091 . . . . 0.0 110.326 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.964 ' N ' HD13 ' A' ' 3' ' ' ILE . 0.4 OUTLIER -86.57 19.86 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 -179.961 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.554 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 1.4 ttpt 87.68 3.52 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.427 1.079 . . . . 0.0 109.274 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.555 ' O ' ' N ' ' A' ' 8' ' ' GLN . 1.4 mm -108.17 7.24 9.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.091 . . . . 0.0 109.328 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.554 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER -34.73 -54.59 0.56 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.566 1.166 . . . . 0.0 108.043 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -41.85 -46.42 3.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.99 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.555 ' N ' ' O ' ' A' ' 5' ' ' ILE . 29.6 tt0 -115.47 28.92 8.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.608 ' CB ' ' HD3' ' A' ' 10' ' ' ARG . 1.2 t-20 -31.15 -70.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.316 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.608 ' HD3' ' CB ' ' A' ' 9' ' ' ASN . 0.0 OUTLIER 171.74 -25.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 110.322 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.466 ' HG2' ' CB ' ' A' ' 15' ' ' LYS . 31.5 ttp180 -80.17 7.8 8.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.432 1.082 . . . . 0.0 110.281 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -88.51 28.83 1.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 110.982 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 tmtm? -152.31 -72.91 0.15 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.498 1.124 . . . . 0.0 109.424 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.463 ' HA ' ' CD2' ' A' ' 19' ' ' PHE . 1.9 m-90 -77.0 58.14 1.46 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.019 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.466 ' CB ' ' HG2' ' A' ' 11' ' ' ARG . 0.9 OUTLIER -175.44 45.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.473 ' CB ' ' HD3' ' A' ' 17' ' ' ARG . 8.8 mttp -87.65 -35.33 18.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.312 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.473 ' HD3' ' CB ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER 173.75 -32.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.314 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.449 ' N ' ' HG2' ' A' ' 17' ' ' ARG . 45.7 t -83.35 -64.27 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.463 ' CD2' ' HA ' ' A' ' 14' ' ' TRP . 35.2 m-85 -49.78 -19.67 0.7 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.999 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.509 ' C ' ' H ' ' A' ' 22' ' ' ALA . 7.2 t-20 -75.73 -55.14 5.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.434 1.084 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.51 34.04 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.509 ' H ' ' C ' ' A' ' 20' ' ' ASN . . . -54.68 -30.52 55.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.605 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 2.5 mmm180 -145.07 24.42 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.31 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.638 ' O ' HD13 ' A' ' 25' ' ' ILE . 2.0 m-20 145.96 -72.82 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.258 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.638 HD13 ' O ' ' A' ' 24' ' ' ASP . 35.7 mm -144.45 -44.46 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.748 HG22 ' HG2' ' A' ' 29' ' ' MET . 2.7 mp -136.04 50.81 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.384 1.053 . . . . 0.0 109.363 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.437 ' HG3' ' CG ' ' A' ' 23' ' ' ARG . 20.0 tt0 55.57 14.14 1.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.829 ' HA ' HD22 ' A' ' 31' ' ' LEU . 0.2 OUTLIER 65.16 46.39 2.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.561 1.163 . . . . 0.0 110.299 -179.915 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.748 ' HG2' HG22 ' A' ' 26' ' ' ILE . 3.3 ptt? -127.1 -39.34 1.93 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 111.036 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.452 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.7 OUTLIER -125.32 13.39 8.25 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.484 1.115 . . . . 0.0 109.583 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.829 HD22 ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -57.8 -159.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.491 ' HG2' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -171.15 -47.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.566 1.166 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 49.42 72.17 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.353 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.491 ' CE2' ' HG2' ' A' ' 32' ' ' ARG . 9.3 m-85 -75.27 51.42 0.55 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 111.008 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.665 ' OE1' HD12 ' A' ' 36' ' ' LEU . 2.0 tt0 -57.17 -160.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 0.0 110.358 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.759 ' C ' HD22 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -41.11 -28.68 0.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.696 ' H ' HD13 ' A' ' 36' ' ' LEU . 1.5 mt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.7 mpp_? . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.36 -0.237 . . . . 0.0 110.36 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 34.2 mt-30 -144.53 50.28 1.29 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.12 . . . . 0.0 110.263 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.627 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.01 0.63 9.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.972 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.595 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.9 OUTLIER 69.32 13.8 8.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.348 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.835 HG22 ' O ' ' A' ' 5' ' ' ILE . 62.0 mt 23.35 46.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.593 ' N ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER 51.71 -81.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 108.013 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.666 ' N ' ' O ' ' A' ' 5' ' ' ILE . 41.0 m-85 -51.92 -15.95 0.63 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 111.029 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' LYS . 1.9 tt0 -98.89 11.05 40.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.081 . . . . 0.0 110.312 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.555 ' HB2' ' O ' ' A' ' 6' ' ' TRP . 0.5 OUTLIER -90.64 39.52 0.98 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.298 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.507 ' O ' ' N ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -165.92 -38.44 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 -179.936 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.483 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 32.2 ttt180 66.12 -55.72 0.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.507 ' N ' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -54.4 -8.19 0.2 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 110.988 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.472 ' H ' ' C ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -163.09 71.08 0.26 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.1 . . . . 0.0 109.315 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.497 ' CD1' ' O ' ' A' ' 14' ' ' TRP . 27.5 p90 -71.02 57.8 0.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -48.89 104.62 0.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.314 179.919 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 0.7 OUTLIER 163.5 -31.4 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.298 -179.967 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.436 ' HB2' ' CD1' ' A' ' 14' ' ' TRP . 6.0 mmt-85 -130.92 4.38 4.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 110.358 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.531 HG13 ' N ' ' A' ' 19' ' ' PHE . 10.6 p -59.8 -54.92 27.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.627 1.204 . . . . 0.0 109.37 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.531 ' N ' HG13 ' A' ' 18' ' ' VAL . 33.5 m-85 -50.13 -21.14 1.18 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 111.042 179.893 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.521 ' O ' ' N ' ' A' ' 27' ' ' GLN . 3.7 t-20 -87.5 -44.81 11.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.456 ' O ' ' C ' ' A' ' 22' ' ' ALA . 0.5 OUTLIER -86.83 23.29 1.75 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 23' ' ' ARG . . . -36.52 -34.17 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.234 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.459 ' CB ' ' O ' ' A' ' 22' ' ' ALA . 1.0 OUTLIER 161.33 45.95 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.123 . . . . 0.0 110.311 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.681 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.1 OUTLIER -158.84 -71.63 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.11 . . . . 0.0 109.364 179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.773 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.0 OUTLIER 167.07 -40.72 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 109.303 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.773 HD12 ' CG2' ' A' ' 25' ' ' ILE . 4.0 mt -136.08 26.0 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.585 1.178 . . . . 0.0 109.282 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 20' ' ' ASN . 44.7 tt0 66.11 4.99 3.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.272 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 30' ' ' HIS . 4.7 ppt_? 170.54 36.01 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 0.0 110.277 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.588 ' HB3' HG22 ' A' ' 25' ' ' ILE . 8.2 ptt? -37.4 -29.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.477 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -174.08 33.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.095 . . . . 0.0 109.615 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.478 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 7.2 mt -99.49 -167.4 1.46 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.439 1.087 . . . . 0.0 109.326 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.478 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 82.64 28.46 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.24 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 4.5 mp0 -100.97 52.66 0.85 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 110.295 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 5.6 p90 -66.5 -10.32 43.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 110.948 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.647 ' O ' HD23 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -77.05 157.4 31.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.461 1.101 . . . . 0.0 110.272 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.647 HD23 ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 82.36 -38.4 0.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.313 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.488 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.313 -0.255 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.556 ' OE1' HD11 ' A' ' 5' ' ' ILE . 30.2 mt-30 -123.4 67.66 1.0 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.549 1.156 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.647 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.0 3.78 8.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 109.341 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.19 7.87 42.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.604 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 12.7 mt -92.92 -9.84 9.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.604 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 13.7 m95 -127.22 -44.63 1.57 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 108.003 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 5.5 t80 -86.51 23.52 1.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.071 179.939 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -158.17 26.16 0.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 110.286 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -127.75 109.52 11.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.352 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.456 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 174.04 -30.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.456 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 0.6 OUTLIER -81.17 47.14 0.98 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.28 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -121.43 0.89 10.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.947 -179.929 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.35 -56.99 0.8 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 -179.909 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -95.0 47.94 1.16 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 107.99 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.444 ' HB3' ' CG ' ' A' ' 11' ' ' ARG . 12.7 pttt -108.11 -20.87 13.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.658 ' HB3' HG23 ' A' ' 18' ' ' VAL . 0.2 OUTLIER -65.08 -26.03 68.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.318 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 75.54 25.69 1.2 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.333 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.658 HG23 ' HB3' ' A' ' 16' ' ' LYS . 73.4 t -82.3 -57.0 5.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.405 ' HA ' ' HB2' ' A' ' 22' ' ' ALA . 19.8 m-85 -50.39 -20.59 1.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 110.956 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -77.07 -55.41 5.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.343 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -94.36 24.75 4.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.596 1.185 . . . . 0.0 109.336 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.468 ' CB ' ' HB3' ' A' ' 29' ' ' MET . . . -68.02 -29.2 68.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.535 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -98.17 88.17 4.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.361 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.648 ' HB3' HD12 ' A' ' 25' ' ' ILE . 0.2 OUTLIER -175.77 -62.91 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.648 HD12 ' HB3' ' A' ' 24' ' ' ASP . 4.1 mp -143.45 -0.65 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.16 . . . . 0.0 109.312 179.939 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.695 HG22 ' O ' ' A' ' 26' ' ' ILE . 30.3 mm -84.67 22.92 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.561 ' CB ' ' O ' ' A' ' 26' ' ' ILE . 34.5 tt0 91.72 7.84 0.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.561 1.163 . . . . 0.0 110.277 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.516 ' O ' ' N ' ' A' ' 31' ' ' LEU . 1.7 mtt85 76.38 40.78 0.22 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 110.24 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.504 ' CG ' ' O ' ' A' ' 28' ' ' ARG . 3.8 ptp 42.54 26.54 0.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 111.008 179.921 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.41 ' N ' ' C ' ' A' ' 28' ' ' ARG . 12.0 t60 78.72 41.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 109.625 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.516 ' N ' ' O ' ' A' ' 28' ' ' ARG . 4.0 mt -84.28 -166.12 1.35 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.26 -50.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.31 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.6 tp60 67.36 55.39 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.308 -179.948 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 7.0 m-85 -63.05 -11.36 18.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 0.0 111.087 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.522 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -75.69 163.49 27.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.152 . . . . 0.0 110.323 179.936 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 1.036 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.05 -38.39 0.38 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.738 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.8 ptp180 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.345 -0.242 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.413 ' HB2' HD11 ' A' ' 5' ' ' ILE . 9.0 pt20 -148.86 49.43 0.99 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 110.283 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.656 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -98.39 3.97 10.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.243 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.482 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 11.3 mmtt -105.3 14.68 28.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.442 1.089 . . . . 0.0 109.328 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.446 ' HB ' ' CE3' ' A' ' 6' ' ' TRP . 83.6 mt -60.05 -91.01 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.446 ' CE3' ' HB ' ' A' ' 5' ' ' ILE . 0.1 OUTLIER -78.9 -12.26 60.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 107.986 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.441 ' C ' ' NH2' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -83.32 4.93 25.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 111.043 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.482 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.9 OUTLIER -136.42 22.76 3.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 110.281 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.546 ' N ' ' HE ' ' A' ' 10' ' ' ARG . 0.5 OUTLIER -91.19 44.8 1.21 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.274 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.546 ' HE ' ' N ' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -137.36 3.47 2.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.28 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.454 ' HD3' ' N ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -96.32 -4.27 42.41 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.502 1.126 . . . . 0.0 110.312 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.454 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 2.8 ttt -73.27 -1.27 17.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 110.955 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.05 -44.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 179.931 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.405 ' C ' ' O ' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -92.34 55.81 2.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 108.036 179.941 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 26.5 mtmm -58.97 -86.3 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.343 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.51 -56.55 0.63 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.605 1.191 . . . . 0.0 109.324 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.682 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 2.1 mpt_? -82.57 -41.77 19.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 110.269 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.679 ' O ' ' N ' ' A' ' 20' ' ' ASN . 3.9 p 32.54 81.91 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.493 ' C ' ' O ' ' A' ' 18' ' ' VAL . 54.3 m-85 30.21 30.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.431 1.082 . . . . 0.0 111.0 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.682 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.1 t-20 -107.61 -50.03 3.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.471 ' HB2' ' CG ' ' A' ' 17' ' ' ARG . 1.4 m-20 -89.83 -37.51 14.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.07 -15.96 64.04 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.474 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.5 OUTLIER -93.29 50.49 1.51 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.319 179.941 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.772 ' O ' HD13 ' A' ' 25' ' ' ILE . 2.8 m-20 -136.05 -78.66 0.42 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.037 ' O ' HD13 ' A' ' 26' ' ' ILE . 20.5 mm -147.93 -62.93 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 109.242 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.037 HD13 ' O ' ' A' ' 25' ' ' ILE . 5.6 mm -138.77 48.98 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.347 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.528 ' O ' ' CB ' ' A' ' 28' ' ' ARG . 0.1 OUTLIER 59.42 10.51 1.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 110.28 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.716 HH21 ' CG ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER 85.83 30.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 110.305 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.412 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 15.0 ptt? 37.78 29.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.955 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 28' ' ' ARG . 17.1 t60 74.32 49.73 0.11 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.539 1.15 . . . . 0.0 109.588 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.53 HD23 ' HA ' ' A' ' 31' ' ' LEU . 5.7 mt -94.91 -167.78 1.7 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.242 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.6 tmm_? -177.18 77.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.409 1.068 . . . . 0.0 110.267 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -112.72 43.69 1.62 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 110.341 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.7 ' HA ' HD12 ' A' ' 37' ' ' LEU . 3.2 m-85 -76.07 49.56 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 110.992 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.453 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.5 OUTLIER -59.19 -152.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.812 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.48 -27.2 0.14 Allowed 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.812 ' N ' HD22 ' A' ' 36' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.504 ' O ' HD12 ' A' ' 3' ' ' ILE . 7.8 mmt85 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.501 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 2.2 pt20 -81.91 47.85 1.15 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 110.246 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.579 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -89.68 3.31 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.357 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -95.15 9.64 38.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.501 ' O ' ' N ' ' A' ' 7' ' ' PHE . 21.6 mt -76.72 0.33 2.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.489 ' CD1' ' O ' ' A' ' 5' ' ' ILE . 0.2 OUTLIER 61.82 -80.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 179.955 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.501 ' N ' ' O ' ' A' ' 5' ' ' ILE . 64.6 m-85 -56.02 -16.41 4.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.107 . . . . 0.0 111.011 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.491 ' CB ' ' HB ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -110.64 25.49 11.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 110.209 -179.903 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.561 ' OD1' HG22 ' A' ' 3' ' ' ILE . 9.4 t-20 -103.1 106.48 17.01 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.558 ' HD3' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -171.24 -39.07 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.43 1.081 . . . . 0.0 110.284 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.2 -21.58 1.39 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.311 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.5 ptp -77.76 3.92 12.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 111.009 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.29 25.03 4.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.921 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.662 ' C ' ' CE3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -86.34 51.2 2.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 108.016 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.569 ' HB2' ' CZ3' ' A' ' 14' ' ' TRP . 9.4 mttp -171.49 40.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.391 1.057 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.401 ' HG3' ' N ' ' A' ' 17' ' ' ARG . 0.0 OUTLIER -92.27 -34.63 14.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.232 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.682 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 2.8 mtt-85 -97.47 -54.98 2.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 110.328 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.679 ' O ' ' N ' ' A' ' 20' ' ' ASN . 1.8 p 33.96 82.46 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 109.226 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.49 ' C ' ' O ' ' A' ' 18' ' ' VAL . 48.0 m-85 30.54 29.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 110.976 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.682 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.0 t-20 -109.06 -55.74 2.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.313 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.405 ' CB ' ' HD3' ' A' ' 17' ' ' ARG . 3.0 m-20 -59.2 -48.3 82.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.15 -17.72 29.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.231 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -93.36 55.66 2.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.852 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -141.98 -74.88 0.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.966 HG22 HD12 ' A' ' 26' ' ' ILE . 8.0 mm -143.6 -53.47 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.095 . . . . 0.0 109.256 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.966 HD12 HG22 ' A' ' 25' ' ' ILE . 3.8 mp -154.15 36.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.436 ' NE2' ' HE ' ' A' ' 17' ' ' ARG . 36.9 tt0 65.96 1.95 2.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.589 1.181 . . . . 0.0 110.26 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.452 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.2 mtt180 -135.48 -32.92 0.9 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 0.0 110.225 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 6.2 ptt? 38.32 29.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.452 ' N ' ' O ' ' A' ' 28' ' ' ARG . 19.1 t60 65.87 59.87 0.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.657 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mt -80.0 -166.93 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 -179.938 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 18.3 mmm-85 -99.56 -64.08 1.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 110.287 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.3 tp-100 40.34 57.9 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.321 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.603 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -86.73 40.97 0.93 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.977 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.461 ' OE1' HD12 ' A' ' 36' ' ' LEU . 1.0 OUTLIER -57.23 -160.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.286 -179.957 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.934 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.63 -29.01 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.934 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.5 mt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.782 ' H2 ' HD11 ' A' ' 3' ' ' ILE . 8.3 ttt85 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.48 ' HA ' ' CG1' ' A' ' 5' ' ' ILE . 7.1 mt-30 55.06 49.15 18.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.155 . . . . 0.0 110.332 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.782 HD11 ' H2 ' ' A' ' 1' ' ' ARG . 0.1 OUTLIER -102.28 7.43 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 0.0 109.337 179.958 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.98 22.8 1.56 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 109.353 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.501 HG22 ' O ' ' A' ' 5' ' ' ILE . 3.3 mm -88.41 11.6 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.466 ' CD1' ' C ' ' A' ' 5' ' ' ILE . 0.5 OUTLIER 64.05 -77.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 107.967 179.939 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.499 ' N ' ' O ' ' A' ' 5' ' ' ILE . 3.6 m-85 -59.44 -12.77 6.69 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.421 1.076 . . . . 0.0 110.945 -179.945 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.591 ' HA ' HH21 ' A' ' 10' ' ' ARG . 0.3 OUTLIER -108.98 23.16 14.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.277 -179.972 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.422 ' ND2' ' O ' ' A' ' 3' ' ' ILE . 0.3 OUTLIER -109.93 66.77 0.63 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.335 179.975 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.591 HH21 ' HA ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -176.39 -33.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.957 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.481 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 14.2 ttm180 -80.47 49.4 1.15 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 110.242 -179.957 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -128.58 2.22 5.55 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.135 . . . . 0.0 111.001 179.92 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.427 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 178.85 46.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 179.972 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.447 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.7 OUTLIER 52.46 19.85 1.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 179.979 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 11.5 ttmt -42.64 105.86 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 109.296 179.963 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 1.9 tttt 164.14 -30.24 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.546 1.154 . . . . 0.0 109.32 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.521 ' O ' ' C ' ' A' ' 18' ' ' VAL . 0.0 OUTLIER -122.12 -39.44 2.59 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 110.373 179.921 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.618 ' O ' ' N ' ' A' ' 20' ' ' ASN . 2.2 p -29.66 95.67 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.515 ' N ' ' O ' ' A' ' 17' ' ' ARG . 33.7 m-85 34.2 27.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 0.0 111.005 -179.932 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.618 ' N ' ' O ' ' A' ' 18' ' ' VAL . 9.8 t-20 -96.7 -51.91 4.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.465 ' N ' ' OD2' ' A' ' 21' ' ' ASP . 7.4 p-10 -52.03 -56.83 11.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 -179.931 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.99 -19.62 7.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.4 mtt-85 -93.75 50.87 1.49 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.1 . . . . 0.0 110.268 179.954 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.34 -75.58 0.49 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.092 . . . . 0.0 109.307 179.951 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 1.063 ' O ' HD12 ' A' ' 26' ' ' ILE . 0.0 OUTLIER -151.6 -50.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 1.063 HD12 ' O ' ' A' ' 25' ' ' ILE . 1.1 mp -145.45 24.56 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 0.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.417 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 2.5 tt0 74.32 13.76 3.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.302 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.583 ' C ' ' CG ' ' A' ' 29' ' ' MET . 0.0 OUTLIER 171.0 -17.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.176 . . . . 0.0 110.299 179.991 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.583 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER 74.78 -27.97 0.19 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.995 -179.997 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.524 ' CB ' ' O ' ' A' ' 29' ' ' MET . 1.1 m-70 161.2 -20.74 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.406 1.066 . . . . 0.0 109.614 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.472 HD23 ' OE1' ' A' ' 33' ' ' GLN . 0.1 OUTLIER -56.1 -165.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.956 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 170.78 82.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.299 -179.973 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.472 ' OE1' HD23 ' A' ' 31' ' ' LEU . 3.3 mp0 -128.79 63.6 1.46 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 110.337 -179.992 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -75.15 51.36 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 111.013 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.481 ' HB3' HD13 ' A' ' 36' ' ' LEU . 4.5 tt0 -58.95 -158.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.167 . . . . 0.0 110.36 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.796 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -44.59 -26.28 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 -179.97 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.796 ' N ' HD22 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.426 ' C ' ' CG ' ' A' ' 2' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.464 ' HB2' ' CD1' ' A' ' 5' ' ' ILE . 3.9 pt20 40.19 55.71 2.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.424 1.077 . . . . 0.0 110.282 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.613 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.23 1.82 9.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.595 1.184 . . . . 0.0 109.295 -179.985 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.529 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 0.0 OUTLIER -94.26 6.54 48.33 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.453 1.096 . . . . 0.0 109.31 179.987 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.517 HG22 ' CB ' ' A' ' 8' ' ' GLN . 11.2 mt -96.55 45.45 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.26 -179.956 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.529 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.3 m-90 -53.57 -34.14 57.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 108.015 179.963 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 41.0 t80 -86.8 41.81 0.98 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 -179.96 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.517 ' CB ' HG22 ' A' ' 5' ' ' ILE . 0.6 OUTLIER 169.21 43.0 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.296 -179.995 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.419 ' N ' ' HD2' ' A' ' 10' ' ' ARG . 0.7 OUTLIER -136.94 95.07 3.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.223 179.988 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.459 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -169.5 -36.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.281 179.916 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.431 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.1 OUTLIER -64.04 -11.61 30.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.6 ptt? -81.45 7.59 11.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 110.936 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.13 -65.22 0.98 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.128 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.413 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -93.7 42.16 1.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.056 -1.09 . . . . 0.0 108.056 179.955 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.48 ' HG3' HG21 ' A' ' 18' ' ' VAL . 11.7 ttmt -178.05 81.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.64 -37.79 4.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.484 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.1 OUTLIER -159.92 26.61 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.615 1.197 . . . . 0.0 110.267 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.533 HG23 ' H ' ' A' ' 19' ' ' PHE . 0.0 OUTLIER -42.82 -68.22 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.533 ' H ' HG23 ' A' ' 18' ' ' VAL . 13.2 m-85 -47.86 -20.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.107 . . . . 0.0 110.981 179.993 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.484 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 11.4 t-20 -79.2 -54.1 6.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -53.37 -44.25 68.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 -179.921 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.653 ' HB1' ' HB2' ' A' ' 27' ' ' GLN . . . -62.49 -20.72 64.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.444 ' NE ' ' O ' ' A' ' 19' ' ' PHE . 0.0 OUTLIER -91.11 55.79 2.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.319 179.974 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.935 ' O ' HG23 ' A' ' 25' ' ' ILE . 0.4 OUTLIER -140.27 -77.32 0.32 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.94 HD12 HD13 ' A' ' 26' ' ' ILE . 1.3 pp -178.54 37.31 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.428 1.08 . . . . 0.0 109.33 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.94 HD13 HD12 ' A' ' 25' ' ' ILE . 0.0 OUTLIER -128.08 -39.82 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 0.0 109.327 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.653 ' HB2' ' HB1' ' A' ' 22' ' ' ALA . 1.1 tm0? -44.05 -18.49 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.404 1.065 . . . . 0.0 110.311 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.595 ' HB3' HD23 ' A' ' 31' ' ' LEU . 28.2 mtt180 -122.09 5.24 9.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.435 1.084 . . . . 0.0 110.274 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.604 ' N ' ' O ' ' A' ' 26' ' ' ILE . 5.6 ptt? 36.58 32.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.013 179.911 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.445 ' N ' ' O ' ' A' ' 28' ' ' ARG . 11.5 t60 67.55 55.32 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 109.581 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.646 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.1 OUTLIER -57.87 -159.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 -179.97 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.646 ' H ' HD12 ' A' ' 31' ' ' LEU . 3.8 tpm_? -53.97 -56.51 17.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.415 1.072 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.78 59.16 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.254 179.942 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 34' ' ' TYR . . . . . 0.589 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -84.54 44.66 1.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 111.054 179.957 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.47 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.0 tt0 -57.5 -159.17 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.493 1.12 . . . . 0.0 110.307 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.809 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.88 -26.56 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.348 179.963 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.809 ' N ' HD22 ' A' ' 36' ' ' LEU . 1.3 mt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.441 1.088 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.745 ' HB3' HD11 ' A' ' 5' ' ' ILE . 0.8 OUTLIER -130.46 49.98 2.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.971 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.653 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -98.06 4.41 9.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.287 179.97 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.413 ' CB ' ' HB2' ' A' ' 8' ' ' GLN . 27.4 mmtt -122.28 26.93 8.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.745 HD11 ' HB3' ' A' ' 2' ' ' GLN . 69.7 mt -67.05 -9.99 10.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.466 1.104 . . . . 0.0 109.251 -179.924 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.605 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 14.4 m95 -127.87 -46.45 1.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 108.005 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 9.0 m-85 -64.45 -9.42 18.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.989 -179.953 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 8' ' ' GLN . . . . . 0.819 ' O ' HG11 ' A' ' 18' ' ' VAL . 0.4 OUTLIER -125.27 28.7 6.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 0.0 110.274 -179.945 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -129.65 76.69 1.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.515 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -158.34 -41.26 0.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 110.301 -179.995 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.596 ' O ' ' N ' ' A' ' 14' ' ' TRP . 0.0 OUTLIER 38.82 75.78 0.07 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.394 1.059 . . . . 0.0 110.286 -179.974 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.659 ' O ' ' CB ' ' A' ' 13' ' ' LYS . 9.4 mmt 49.45 14.88 0.11 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 110.953 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.659 ' CB ' ' O ' ' A' ' 12' ' ' MET . 0.3 OUTLIER 101.99 -5.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 -179.981 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.636 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.6 OUTLIER -75.84 -34.26 60.07 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 108.029 179.965 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.551 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 17.9 ttpp 36.99 89.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.301 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.551 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 1.1 tmtt? 159.49 -25.65 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 0.0 109.269 -179.952 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.448 ' CB ' ' HG3' ' A' ' 11' ' ' ARG . 13.6 mtm-85 -98.98 7.5 45.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 110.292 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.819 HG11 ' O ' ' A' ' 8' ' ' GLN . 94.3 t -54.96 -59.46 2.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.41 1.069 . . . . 0.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.433 ' O ' ' HB3' ' A' ' 22' ' ' ALA . 34.8 m-85 -49.78 -20.56 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 111.041 -179.974 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.441 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 17.4 t-20 -68.23 -59.88 2.88 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 179.928 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 2.9 p30 -53.69 -27.78 29.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.425 1.078 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.802 ' HB1' ' HG3' ' A' ' 27' ' ' GLN . . . -62.75 -16.93 59.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.588 1.18 . . . . 0.0 109.303 -179.949 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.14 51.42 1.65 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.273 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.993 ' O ' HG23 ' A' ' 25' ' ' ILE . 0.3 OUTLIER -134.65 -77.75 0.46 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.497 1.123 . . . . 0.0 109.385 179.974 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.993 HG23 ' O ' ' A' ' 24' ' ' ASP . 0.7 OUTLIER 177.62 39.5 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.127 . . . . 0.0 109.287 179.989 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.586 ' O ' ' N ' ' A' ' 29' ' ' MET . 1.4 pp -130.87 -37.33 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.802 ' HG3' ' HB1' ' A' ' 22' ' ' ALA . 3.0 tt0 -45.27 -17.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.619 1.199 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.694 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -121.29 3.68 10.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 110.333 179.974 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.586 ' N ' ' O ' ' A' ' 26' ' ' ILE . 2.7 ptp 33.32 63.6 0.34 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 111.003 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' MET . 1.0 OUTLIER 38.8 48.22 1.32 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.675 -179.891 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.694 HD12 ' O ' ' A' ' 28' ' ' ARG . 0.3 OUTLIER -66.82 -168.25 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.352 179.968 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.491 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 82.97 -7.43 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.374 -179.965 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.3 mp0 38.97 71.43 0.17 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 110.33 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 4.0 p90 -65.59 -9.4 26.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.44 1.087 . . . . 0.0 111.0 -179.926 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.535 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -76.41 163.33 27.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.55 1.156 . . . . 0.0 110.37 179.916 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 1.022 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.14 -38.52 0.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.278 -179.949 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.727 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.433 1.083 . . . . 0.0 109.233 -179.93 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.465 ' O ' ' CB ' ' A' ' 2' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 2' ' ' GLN . . . . . 0.465 ' CB ' ' O ' ' A' ' 1' ' ' ARG . 0.2 OUTLIER 163.8 48.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.314 179.958 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.618 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.36 -2.56 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.426 1.079 . . . . 0.0 109.282 -180.0 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mttt -160.01 24.92 0.17 Allowed 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.485 1.116 . . . . 0.0 109.342 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 5' ' ' ILE . . . . . 0.461 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 8.7 mt -106.15 -20.08 6.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.465 1.103 . . . . 0.0 109.262 -179.952 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.461 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 15.4 m95 -123.69 -45.17 2.06 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.527 1.142 . . . . 0.0 108.043 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 7' ' ' PHE . . . . . 0.402 ' O ' ' CD ' ' A' ' 11' ' ' ARG . 1.4 m-85 -75.39 1.17 14.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.931 -179.949 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -138.63 45.74 2.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 110.271 -179.95 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -143.13 -56.98 0.42 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.32 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -121.67 -5.09 9.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.108 . . . . 0.0 110.287 179.988 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.509 ' HA ' ' CB ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER -93.92 -14.45 25.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.326 179.972 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.26 3.59 5.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 111.038 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 13' ' ' LYS . . . . . 0.476 ' HB3' ' CD2' ' A' ' 14' ' ' TRP . 8.7 mttp -90.45 -85.29 0.22 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.365 179.926 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 14' ' ' TRP . . . . . 0.476 ' CD2' ' HB3' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -152.36 16.24 0.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 0.0 107.95 -179.987 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.575 ' O ' HG23 ' A' ' 18' ' ' VAL . 0.4 OUTLIER -55.23 -78.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.98 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER 52.98 20.73 1.77 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.573 1.17 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 73.22 28.07 1.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.306 -179.961 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.575 HG23 ' O ' ' A' ' 15' ' ' LYS . 14.4 t -67.78 -59.86 3.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.248 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 20.8 m-85 -50.03 -20.42 0.95 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.134 . . . . 0.0 110.971 -179.942 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 13.0 t-20 -76.78 -55.21 5.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 21' ' ' ASP . . . . . 0.892 ' O ' HD11 ' A' ' 26' ' ' ILE . 2.1 m-20 -51.23 -28.6 11.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.451 1.095 . . . . 0.0 109.279 -179.983 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.699 ' HB1' ' HG3' ' A' ' 27' ' ' GLN . . . -60.34 -18.83 52.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.0 mmm180 -92.27 55.98 2.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 110.308 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.909 ' O ' HG23 ' A' ' 25' ' ' ILE . 0.4 OUTLIER -141.05 -76.62 0.3 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.337 179.948 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 25' ' ' ILE . . . . . 0.909 HG23 ' O ' ' A' ' 24' ' ' ASP . 0.3 OUTLIER 176.0 38.98 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.364 -179.971 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 26' ' ' ILE . . . . . 0.892 HD11 ' O ' ' A' ' 21' ' ' ASP . 1.2 pp -129.52 -36.85 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.296 -179.971 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.908 ' HA ' HD12 ' A' ' 31' ' ' LEU . 0.1 OUTLIER -46.79 -13.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.155 . . . . 0.0 110.302 -179.946 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 28' ' ' ARG . . . . . 0.526 ' N ' ' C ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -120.11 2.95 10.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.376 179.925 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 29' ' ' MET . . . . . 0.574 ' N ' ' O ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -78.57 -27.53 45.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 111.004 179.993 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 30' ' ' HIS . . . . . 0.499 ' N ' ' HG3' ' A' ' 29' ' ' MET . 0.1 OUTLIER 175.37 34.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.561 179.933 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.908 HD12 ' HA ' ' A' ' 27' ' ' GLN . 7.2 mt -107.06 -169.53 1.56 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 109.283 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.46 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER 161.24 84.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 110.294 179.969 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.621 HE22 HD13 ' A' ' 31' ' ' LEU . 6.1 pm0 -112.28 -110.2 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 110.272 -179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 -76.49 50.59 0.67 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.558 1.161 . . . . 0.0 111.007 -179.978 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.469 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.6 tt0 -59.97 -158.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 110.304 -179.948 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.803 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -44.6 -26.19 0.35 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 109.28 -179.998 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.803 ' N ' HD22 ' A' ' 36' ' ' LEU . 1.6 mt . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.2 -0.667 . . . . 0.0 109.2 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.2 mmt-85 -94.86 57.05 2.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 110.312 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.791 ' O ' HG23 ' A' ' 25' ' ' ILE . 1.3 m-20 -143.08 -72.37 0.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.791 HG23 ' O ' ' A' ' 24' ' ' ASP . 1.6 pp -161.84 -61.23 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.65 HG22 ' O ' ' A' ' 26' ' ' ILE . 3.5 mt -136.08 49.1 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 109.35 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 63.25 7.84 3.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.279 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.451 ' NE ' ' OD1' ' A' ' 24' ' ' ASP . 1.1 mtt180 72.72 57.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.614 ' HG2' HG22 ' A' ' 26' ' ' ILE . 3.7 ptm -144.95 -43.41 0.23 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 110.958 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.597 ' HB3' HG21 ' A' ' 26' ' ' ILE . 8.5 t60 -95.44 9.89 38.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.557 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.595 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.59 -157.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.268 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.595 ' H ' HD12 ' A' ' 31' ' ' LEU . 0.1 OUTLIER -174.86 -44.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.292 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 42.41 73.59 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 179.917 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.568 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.977 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.523 ' CG ' ' O ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -90.58 55.34 2.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 110.263 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.815 ' C ' HD12 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -144.14 -78.26 0.21 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.015 HG22 HG12 ' A' ' 26' ' ' ILE . 5.0 mp -151.76 -61.57 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.362 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.015 HG12 HG22 ' A' ' 25' ' ' ILE . 11.7 mm -136.85 51.97 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.365 179.907 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 2.0 tm0? 59.47 10.27 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 110.343 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.871 ' HA ' HD12 ' A' ' 31' ' ' LEU . 7.5 mtm180 66.93 43.78 2.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.1 . . . . 0.0 110.334 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.499 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 6.7 ptt? -127.27 -41.72 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 111.024 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.499 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.3 OUTLIER -108.45 8.66 27.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.548 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.871 HD12 ' HA ' ' A' ' 28' ' ' ARG . 1.2 mt -56.26 -166.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -121.18 -46.26 2.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 110.272 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.8 tp-100 48.0 64.31 1.69 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.27 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.592 ' O ' ' CD2' ' A' ' 34' ' ' TYR . 4.4 p90 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.3 mmt85 -93.69 57.4 2.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.286 -179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -143.59 -73.9 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.846 HG22 HD12 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -157.35 -59.45 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.846 HD12 HG22 ' A' ' 25' ' ' ILE . 3.9 mt -136.03 38.19 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 0.0 109.269 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.431 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 60.4 tt0 68.48 -10.48 0.46 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.424 1.077 . . . . 0.0 110.272 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.555 ' H ' ' C ' ' A' ' 26' ' ' ILE . 7.9 mtt180 -151.91 7.68 0.48 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.421 ' C ' ' O ' ' A' ' 28' ' ' ARG . 5.2 ptm 36.14 47.66 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.971 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 16.2 t60 53.43 51.34 15.51 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.481 1.113 . . . . 0.0 109.61 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.2 mt -73.62 -164.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.576 1.173 . . . . 0.0 109.349 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -94.87 32.97 1.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 110.326 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.47 38.84 1.37 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.105 . . . . 0.0 110.27 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.581 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 111.028 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.86 57.06 1.79 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 110.264 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.636 ' O ' HD12 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -143.77 -72.2 0.29 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.258 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.762 HG22 HD12 ' A' ' 26' ' ' ILE . 1.0 OUTLIER -161.99 -60.95 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.762 HD12 HG22 ' A' ' 25' ' ' ILE . 4.1 mt -134.54 50.15 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? 61.59 8.69 2.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.445 ' NE ' ' OD1' ' A' ' 24' ' ' ASP . 3.6 mtt180 71.83 51.15 0.23 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.34 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.675 ' HG2' HG22 ' A' ' 26' ' ' ILE . 15.2 ptm -135.3 -42.82 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.954 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.596 ' HB3' HD13 ' A' ' 26' ' ' ILE . 1.3 t-80 -102.85 7.92 39.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.53 -179.93 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.621 HD22 HE22 ' A' ' 33' ' ' GLN . 3.5 mt -69.62 -164.99 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.379 179.916 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.426 ' HB3' ' NH1' ' A' ' 32' ' ' ARG . 1.1 mmm180 163.35 82.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 110.298 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.621 HE22 HD22 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -114.68 60.68 0.68 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.323 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.589 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 111.024 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.8 mmt180 -91.65 53.41 2.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 110.26 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.775 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -142.61 -79.2 0.23 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.471 1.107 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.024 ' O ' HD13 ' A' ' 26' ' ' ILE . 21.8 mm -148.38 -63.0 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.024 HD13 ' O ' ' A' ' 25' ' ' ILE . 4.6 mm -138.53 54.24 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.439 ' NE2' ' O ' ' A' ' 27' ' ' GLN . 1.0 OUTLIER 62.81 7.86 2.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.262 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.444 ' HA ' ' CD1' ' A' ' 31' ' ' LEU . 4.4 mtp180 70.98 59.64 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 110.227 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.511 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 12.1 ptt? -152.32 -43.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 111.003 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.533 ' HB2' HG21 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -94.3 6.61 48.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.615 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.579 HD21 HG13 ' A' ' 25' ' ' ILE . 0.1 OUTLIER -62.13 -168.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.41 1.069 . . . . 0.0 109.35 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.525 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.5 OUTLIER 86.44 -17.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 110.345 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 32' ' ' ARG . 1.8 mp0 37.89 62.13 0.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 19.3 p90 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.935 -179.981 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.333 -0.617 . . . . 0.0 109.333 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.3 mpp_? -93.07 54.67 2.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.699 ' O ' HG23 ' A' ' 25' ' ' ILE . 1.3 m-20 -137.86 -72.17 0.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.191 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.034 ' O ' HD13 ' A' ' 26' ' ' ILE . 0.5 OUTLIER -161.25 -62.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.034 HD13 ' O ' ' A' ' 25' ' ' ILE . 8.5 mm -135.71 53.24 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.4 1.063 . . . . 0.0 109.327 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.423 ' O ' ' HB2' ' A' ' 28' ' ' ARG . 3.5 tm0? 61.9 10.57 3.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 110.305 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.803 ' HA ' HD12 ' A' ' 31' ' ' LEU . 6.2 mtp180 70.15 41.63 1.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.296 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.518 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 15.2 ptt? -120.17 -42.74 2.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.093 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.518 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.8 t60 -84.36 7.41 19.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 109.629 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.87 ' HG ' HD11 ' A' ' 25' ' ' ILE . 0.2 OUTLIER -57.87 -161.56 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.557 ' O ' ' C ' ' A' ' 33' ' ' GLN . 1.8 tpp180 -61.99 -71.51 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.315 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.557 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 24.93 60.6 0.05 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.416 1.073 . . . . 0.0 110.239 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.606 ' O ' ' CD2' ' A' ' 34' ' ' TYR . 4.9 p90 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 110.994 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.426 ' O ' ' CD ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -93.15 55.43 2.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.47 1.106 . . . . 0.0 110.278 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.562 ' C ' HD13 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -140.76 -74.24 0.34 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.81 ' HB ' HD12 ' A' ' 26' ' ' ILE . 0.0 OUTLIER -155.25 -60.59 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.255 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.86 HG21 ' CB ' ' A' ' 30' ' ' HIS . 5.3 mp -146.77 49.49 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 64.25 8.63 4.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 110.353 -179.905 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 69.09 56.66 0.39 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.519 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 8.2 ptm -148.44 -43.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.996 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.86 ' CB ' HG21 ' A' ' 26' ' ' ILE . 21.8 t60 -84.72 8.36 17.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.638 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.52 HD21 HG13 ' A' ' 25' ' ' ILE . 11.3 mt -67.1 -169.87 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.526 ' O ' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -97.79 -84.28 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.962 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.526 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 27.19 60.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.314 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.58 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.639 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 4.1 tpt85 -136.12 21.69 3.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.275 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.639 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 3.6 m-20 144.44 -69.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.627 HD13 ' O ' ' A' ' 24' ' ' ASP . 36.6 mm -147.18 -44.26 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.764 HG22 ' HG2' ' A' ' 29' ' ' MET . 2.6 mp -136.3 47.55 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.499 ' HA ' ' CB ' ' A' ' 23' ' ' ARG . 0.9 OUTLIER 56.57 13.55 1.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.277 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.428 ' HB2' ' O ' ' A' ' 27' ' ' GLN . 5.2 mtt180 65.14 45.99 2.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.764 ' HG2' HG22 ' A' ' 26' ' ' ILE . 10.5 ptm -123.64 -38.36 2.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 110.99 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.445 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.1 t-80 -116.37 6.25 13.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 109.628 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.423 HD11 ' HB3' ' A' ' 24' ' ' ASP . 0.2 OUTLIER -61.41 -164.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.132 . . . . 0.0 109.299 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 10.3 tpp180 -83.07 -60.4 2.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.304 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 2.8 tp-100 39.66 58.89 1.95 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.554 1.158 . . . . 0.0 110.317 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.562 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.698 ' HB3' ' HB2' ' A' ' 27' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.564 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -175.09 52.45 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.137 . . . . 0.0 110.288 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.564 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 1.3 m-20 151.16 -78.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.364 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.519 HG22 ' CD1' ' A' ' 26' ' ' ILE . 4.1 mm -155.63 -39.96 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.096 . . . . 0.0 109.406 179.891 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.778 HG22 ' O ' ' A' ' 26' ' ' ILE . 3.5 mt -133.16 33.18 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.587 1.179 . . . . 0.0 109.291 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.698 ' HB2' ' HB3' ' A' ' 22' ' ' ALA . 33.1 tt0 67.87 1.41 2.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.413 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER 164.52 37.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 110.352 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.422 ' HG3' ' N ' ' A' ' 30' ' ' HIS . 2.9 ptt? -44.8 -25.29 0.28 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 111.036 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.422 ' N ' ' HG3' ' A' ' 29' ' ' MET . 0.2 OUTLIER 168.53 41.3 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.428 1.08 . . . . 0.0 109.604 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.605 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.55 -157.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 109.292 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.605 ' H ' HD12 ' A' ' 31' ' ' LEU . 1.1 mmm180 159.08 -43.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.133 . . . . 0.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.636 ' NE2' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.64 48.83 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.353 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.584 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.499 ' O ' ' CD ' ' A' ' 23' ' ' ARG . . . . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.252 -0.647 . . . . 0.0 109.252 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.499 ' CD ' ' O ' ' A' ' 22' ' ' ALA . 0.3 OUTLIER 168.71 42.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.521 ' O ' ' CB ' ' A' ' 25' ' ' ILE . 0.5 OUTLIER -152.68 -66.85 0.16 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.96 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.787 HG22 HD12 ' A' ' 26' ' ' ILE . 0.1 OUTLIER 161.97 -47.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.354 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.787 HD12 HG22 ' A' ' 25' ' ' ILE . 4.0 mt -136.19 29.94 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.42 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 10.9 tt0 68.35 -0.67 2.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.507 ' O ' ' N ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -176.46 24.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.451 ' C ' ' O ' ' A' ' 28' ' ' ARG . 8.6 ptm 33.94 34.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.96 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 28' ' ' ARG . 9.6 t60 66.24 54.17 0.97 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.571 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.507 ' N ' ' O ' ' A' ' 28' ' ' ARG . 6.7 mt -98.84 -168.72 1.67 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 109.237 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -165.2 48.04 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 50.12 65.16 1.51 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.158 . . . . 0.0 110.288 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 9.6 p90 . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 0.0 110.983 -179.966 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.397 -0.594 . . . . 0.0 109.397 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.44 57.38 3.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.328 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.806 ' C ' HD12 ' A' ' 25' ' ' ILE . 0.8 OUTLIER -147.27 -78.18 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.044 HG22 HG12 ' A' ' 26' ' ' ILE . 5.0 mp -151.66 -61.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.044 HG12 HG22 ' A' ' 25' ' ' ILE . 11.7 mm -136.83 48.8 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 8.6 tt0 62.28 7.44 2.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.639 ' HA ' HD12 ' A' ' 31' ' ' LEU . 8.9 mtm180 66.6 58.68 0.63 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.456 1.097 . . . . 0.0 110.33 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 5.3 ptp -156.21 -44.31 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 110.987 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.865 ' HB3' HG21 ' A' ' 26' ' ' ILE . 1.1 t60 -102.53 7.74 40.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.371 1.044 . . . . 0.0 109.606 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.639 HD12 ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -55.24 -167.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.437 1.086 . . . . 0.0 109.25 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.402 ' O ' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -150.11 22.16 0.86 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 0.0 110.332 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 32' ' ' ARG . 1.5 mp0 38.98 54.93 2.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.334 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 4.1 m-85 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 0.0 110.992 -179.953 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.49 56.96 3.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.312 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.782 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -145.02 -78.25 0.19 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.263 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.0 ' O ' HD13 ' A' ' 26' ' ' ILE . 19.5 mm -147.12 -60.59 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.0 HD13 ' O ' ' A' ' 25' ' ' ILE . 11.3 mm -137.01 33.72 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.405 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 39.7 tt0 67.06 -4.42 0.82 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.307 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.829 ' NH1' HG22 ' A' ' 26' ' ' ILE . 0.0 OUTLIER -164.88 15.4 0.05 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.521 1.138 . . . . 0.0 110.292 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.554 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER 62.59 -57.42 0.14 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 111.02 179.921 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.571 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.1 OUTLIER -176.22 24.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.587 179.936 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.6 mt -84.79 -164.96 1.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 109.322 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.7 mmm180 -118.4 46.36 1.83 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.288 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -88.31 42.25 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 7.6 p90 . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.14 . . . . 0.0 111.031 179.988 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 170.49 45.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.58 1.175 . . . . 0.0 110.26 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.588 ' O ' ' HB ' ' A' ' 25' ' ' ILE . 0.7 OUTLIER -118.95 -47.68 2.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.741 HG22 HD12 ' A' ' 26' ' ' ILE . 0.2 OUTLIER 91.08 -25.37 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.741 HD12 HG22 ' A' ' 25' ' ' ILE . 3.5 mt -139.33 21.77 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.466 ' O ' ' CB ' ' A' ' 28' ' ' ARG . 36.6 tt0 67.61 7.35 5.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.466 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER 160.72 39.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.293 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.546 ' HB3' HG22 ' A' ' 25' ' ' ILE . 9.1 ptt? -46.49 -25.21 0.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.427 1.08 . . . . 0.0 110.999 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.411 ' CB ' ' O ' ' A' ' 29' ' ' MET . 0.1 OUTLIER 168.92 40.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.565 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.603 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.6 -157.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.324 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.603 ' H ' HD12 ' A' ' 31' ' ' LEU . 6.1 tpm_? 179.31 -47.26 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.503 1.127 . . . . 0.0 110.347 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 68.73 42.21 1.47 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 0.0 110.321 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 69.04 46.52 0.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.098 . . . . 0.0 110.344 -179.916 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.454 ' O ' HG12 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -125.6 -79.84 0.61 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.392 1.057 . . . . 0.0 109.356 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.808 HG22 HD12 ' A' ' 26' ' ' ILE . 1.0 OUTLIER -161.04 -64.74 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.808 HD12 HG22 ' A' ' 25' ' ' ILE . 3.8 mt -136.58 41.76 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.417 1.073 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.5 ' O ' ' CD ' ' A' ' 28' ' ' ARG . 46.7 tt0 66.13 6.57 4.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.444 1.09 . . . . 0.0 110.267 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.636 ' HA ' HD22 ' A' ' 31' ' ' LEU . 0.0 OUTLIER 72.46 50.93 0.18 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.334 -179.92 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.64 ' HG2' HG22 ' A' ' 26' ' ' ILE . 3.4 ptt? -136.03 -42.58 0.65 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.672 ' HB3' HG21 ' A' ' 26' ' ' ILE . 5.4 t60 -112.29 10.19 20.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.568 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.636 HD22 ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -58.54 -157.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.342 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.4 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.4 OUTLIER 176.11 59.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 -179.93 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.9 mp0 -101.82 53.8 0.81 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 110.302 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 110.99 179.976 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.484 ' O ' ' CB ' ' A' ' 23' ' ' ARG . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.484 ' CB ' ' O ' ' A' ' 22' ' ' ALA . 0.0 OUTLIER 159.69 45.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.426 1.079 . . . . 0.0 110.332 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.952 ' CG ' HD13 ' A' ' 31' ' ' LEU . 11.7 m-20 -153.32 -67.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.987 ' O ' HD12 ' A' ' 26' ' ' ILE . 0.1 OUTLIER 161.69 -43.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.52 1.137 . . . . 0.0 109.307 -179.909 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.987 HD12 ' O ' ' A' ' 25' ' ' ILE . 1.1 mp -138.41 17.41 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.414 1.071 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.427 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 36.6 tt0 65.8 5.48 3.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.438 1.086 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.638 ' C ' ' H ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER 166.17 41.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.588 1.18 . . . . 0.0 110.255 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.552 ' O ' ' CB ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER -66.36 21.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.428 1.08 . . . . 0.0 111.031 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.638 ' H ' ' C ' ' A' ' 28' ' ' ARG . 8.3 t60 92.6 40.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.561 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.952 HD13 ' CG ' ' A' ' 24' ' ' ASP . 0.3 OUTLIER -85.71 -103.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.589 1.181 . . . . 0.0 109.267 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.668 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 8.7 tpp180 98.69 9.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.107 . . . . 0.0 110.307 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.589 ' CD ' ' N ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -172.73 92.4 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.302 -179.953 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.562 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.452 1.095 . . . . 0.0 111.033 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.437 ' O ' ' CD ' ' A' ' 23' ' ' ARG . . . . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.605 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 2.5 mmm180 -145.07 24.42 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.31 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.638 ' O ' HD13 ' A' ' 25' ' ' ILE . 2.0 m-20 145.96 -72.82 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.258 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.638 HD13 ' O ' ' A' ' 24' ' ' ASP . 35.7 mm -144.45 -44.46 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.748 HG22 ' HG2' ' A' ' 29' ' ' MET . 2.7 mp -136.04 50.81 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.384 1.053 . . . . 0.0 109.363 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.437 ' HG3' ' CG ' ' A' ' 23' ' ' ARG . 20.0 tt0 55.57 14.14 1.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.829 ' HA ' HD22 ' A' ' 31' ' ' LEU . 0.2 OUTLIER 65.16 46.39 2.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.561 1.163 . . . . 0.0 110.299 -179.915 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.748 ' HG2' HG22 ' A' ' 26' ' ' ILE . 3.3 ptt? -127.1 -39.34 1.93 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 111.036 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.452 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.7 OUTLIER -125.32 13.39 8.25 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.484 1.115 . . . . 0.0 109.583 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.829 HD22 ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -57.8 -159.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.491 ' HG2' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -171.15 -47.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.566 1.166 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 49.42 72.17 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.353 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.491 ' CE2' ' HG2' ' A' ' 32' ' ' ARG . 9.3 m-85 . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 111.008 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 23' ' ' ARG . . . . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.234 -0.654 . . . . 0.0 109.234 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.459 ' CB ' ' O ' ' A' ' 22' ' ' ALA . 1.0 OUTLIER 161.33 45.95 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.123 . . . . 0.0 110.311 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.681 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.1 OUTLIER -158.84 -71.63 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.11 . . . . 0.0 109.364 179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.773 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.0 OUTLIER 167.07 -40.72 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 109.303 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.773 HD12 ' CG2' ' A' ' 25' ' ' ILE . 4.0 mt -136.08 26.0 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.585 1.178 . . . . 0.0 109.282 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.419 ' O ' ' CG ' ' A' ' 27' ' ' GLN . 44.7 tt0 66.11 4.99 3.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.272 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 30' ' ' HIS . 4.7 ppt_? 170.54 36.01 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 0.0 110.277 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.588 ' HB3' HG22 ' A' ' 25' ' ' ILE . 8.2 ptt? -37.4 -29.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.477 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -174.08 33.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.095 . . . . 0.0 109.615 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.478 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 7.2 mt -99.49 -167.4 1.46 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.439 1.087 . . . . 0.0 109.326 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.478 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 82.64 28.46 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.24 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.579 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -100.97 52.66 0.85 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 110.295 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 5.6 p90 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 110.948 -179.975 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.468 ' CB ' ' HB3' ' A' ' 29' ' ' MET . . . . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.535 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -98.17 88.17 4.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.361 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.648 ' HB3' HD12 ' A' ' 25' ' ' ILE . 0.2 OUTLIER -175.77 -62.91 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.648 HD12 ' HB3' ' A' ' 24' ' ' ASP . 4.1 mp -143.45 -0.65 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.16 . . . . 0.0 109.312 179.939 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.695 HG22 ' O ' ' A' ' 26' ' ' ILE . 30.3 mm -84.67 22.92 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.561 ' CB ' ' O ' ' A' ' 26' ' ' ILE . 34.5 tt0 91.72 7.84 0.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.561 1.163 . . . . 0.0 110.277 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.516 ' O ' ' N ' ' A' ' 31' ' ' LEU . 1.7 mtt85 76.38 40.78 0.22 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 110.24 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.504 ' CG ' ' O ' ' A' ' 28' ' ' ARG . 3.8 ptp 42.54 26.54 0.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 111.008 179.921 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.41 ' N ' ' C ' ' A' ' 28' ' ' ARG . 12.0 t60 78.72 41.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 109.625 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.516 ' N ' ' O ' ' A' ' 28' ' ' ARG . 4.0 mt -84.28 -166.12 1.35 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.26 -50.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.31 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 67.36 55.39 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.308 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 7.0 m-85 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 0.0 111.087 179.962 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.474 ' CG ' ' O ' ' A' ' 23' ' ' ARG . 0.5 OUTLIER -93.29 50.49 1.51 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.319 179.941 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.772 ' O ' HD13 ' A' ' 25' ' ' ILE . 2.8 m-20 -136.05 -78.66 0.42 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.037 ' O ' HD13 ' A' ' 26' ' ' ILE . 20.5 mm -147.93 -62.93 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 109.242 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.037 HD13 ' O ' ' A' ' 25' ' ' ILE . 5.6 mm -138.77 48.98 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.347 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.528 ' O ' ' CB ' ' A' ' 28' ' ' ARG . 1.1 tm0? 59.42 10.51 1.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 110.28 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.716 HH21 ' CG ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER 85.83 30.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 110.305 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.412 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 15.0 ptt? 37.78 29.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.955 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 28' ' ' ARG . 17.1 t60 74.32 49.73 0.11 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.539 1.15 . . . . 0.0 109.588 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.695 HD22 HE22 ' A' ' 33' ' ' GLN . 5.7 mt -94.91 -167.78 1.7 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.242 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.6 tmm_? -177.18 77.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.409 1.068 . . . . 0.0 110.267 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.695 HE22 HD22 ' A' ' 31' ' ' LEU . 0.3 OUTLIER -112.72 43.69 1.62 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 110.341 179.935 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 110.992 -179.982 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.231 -0.655 . . . . 0.0 109.231 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -93.36 55.66 2.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.852 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -141.98 -74.88 0.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.966 HG22 HD12 ' A' ' 26' ' ' ILE . 8.0 mm -143.6 -53.47 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.095 . . . . 0.0 109.256 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.966 HD12 HG22 ' A' ' 25' ' ' ILE . 3.8 mp -154.15 36.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 36.9 tt0 65.96 1.95 2.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.589 1.181 . . . . 0.0 110.26 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.452 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.2 mtt180 -135.48 -32.92 0.9 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 0.0 110.225 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 6.2 ptt? 38.32 29.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.452 ' N ' ' O ' ' A' ' 28' ' ' ARG . 19.1 t60 65.87 59.87 0.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.657 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mt -80.0 -166.93 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 -179.938 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 18.3 mmm-85 -99.56 -64.08 1.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 110.287 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.3 tp-100 40.34 57.9 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.321 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.603 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.977 -179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.4 mtt-85 -93.75 50.87 1.49 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.1 . . . . 0.0 110.268 179.954 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.34 -75.58 0.49 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.092 . . . . 0.0 109.307 179.951 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 1.063 ' O ' HD12 ' A' ' 26' ' ' ILE . 0.0 OUTLIER -151.6 -50.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 1.063 HD12 ' O ' ' A' ' 25' ' ' ILE . 1.1 mp -145.45 24.56 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 0.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.417 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 2.5 tt0 74.32 13.76 3.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.302 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.583 ' C ' ' CG ' ' A' ' 29' ' ' MET . 0.0 OUTLIER 171.0 -17.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.176 . . . . 0.0 110.299 179.991 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.583 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER 74.78 -27.97 0.19 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.995 -179.997 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.524 ' CB ' ' O ' ' A' ' 29' ' ' MET . 1.1 m-70 161.2 -20.74 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.406 1.066 . . . . 0.0 109.614 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.635 HD23 ' NE2' ' A' ' 33' ' ' GLN . 0.1 OUTLIER -56.1 -165.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.956 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.404 ' C ' ' NE2' ' A' ' 33' ' ' GLN . 0.2 OUTLIER 170.78 82.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.299 -179.973 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.635 ' NE2' HD23 ' A' ' 31' ' ' LEU . 0.8 OUTLIER -128.79 63.6 1.46 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 110.337 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 111.013 -179.997 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.653 ' HB1' ' HB2' ' A' ' 27' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.11 55.79 2.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.319 179.974 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.935 ' O ' HG23 ' A' ' 25' ' ' ILE . 0.4 OUTLIER -140.27 -77.32 0.32 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.94 HD12 HD13 ' A' ' 26' ' ' ILE . 1.3 pp -178.54 37.31 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.428 1.08 . . . . 0.0 109.33 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.94 HD13 HD12 ' A' ' 25' ' ' ILE . 0.0 OUTLIER -128.08 -39.82 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 0.0 109.327 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.653 ' HB2' ' HB1' ' A' ' 22' ' ' ALA . 1.1 tm0? -44.05 -18.49 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.404 1.065 . . . . 0.0 110.311 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.595 ' HB3' HD23 ' A' ' 31' ' ' LEU . 28.2 mtt180 -122.09 5.24 9.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.435 1.084 . . . . 0.0 110.274 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.604 ' N ' ' O ' ' A' ' 26' ' ' ILE . 5.6 ptt? 36.58 32.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.013 179.911 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.445 ' N ' ' O ' ' A' ' 28' ' ' ARG . 11.5 t60 67.55 55.32 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 109.581 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.646 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.1 OUTLIER -57.87 -159.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 -179.97 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.646 ' H ' HD12 ' A' ' 31' ' ' LEU . 3.8 tpm_? -53.97 -56.51 17.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.415 1.072 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.78 59.16 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.254 179.942 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . 0.589 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 111.054 179.957 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.802 ' HB1' ' HG3' ' A' ' 27' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.14 51.42 1.65 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.273 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.993 ' O ' HG23 ' A' ' 25' ' ' ILE . 0.3 OUTLIER -134.65 -77.75 0.46 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.497 1.123 . . . . 0.0 109.385 179.974 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.993 HG23 ' O ' ' A' ' 24' ' ' ASP . 0.7 OUTLIER 177.62 39.5 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.127 . . . . 0.0 109.287 179.989 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.586 ' O ' ' N ' ' A' ' 29' ' ' MET . 1.4 pp -130.87 -37.33 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.802 ' HG3' ' HB1' ' A' ' 22' ' ' ALA . 3.0 tt0 -45.27 -17.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.619 1.199 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.694 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -121.29 3.68 10.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 110.333 179.974 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.586 ' N ' ' O ' ' A' ' 26' ' ' ILE . 2.7 ptp 33.32 63.6 0.34 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 111.003 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' MET . 1.0 OUTLIER 38.8 48.22 1.32 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.675 -179.891 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.749 HD23 HE22 ' A' ' 33' ' ' GLN . 0.3 OUTLIER -66.82 -168.25 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.352 179.968 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.491 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 82.97 -7.43 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.374 -179.965 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.749 HE22 HD23 ' A' ' 31' ' ' LEU . 3.2 mp0 38.97 71.43 0.17 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 110.33 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 4.0 p90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.44 1.087 . . . . 0.0 111.0 -179.926 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.699 ' HB1' ' HG3' ' A' ' 27' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.0 mmm180 -92.27 55.98 2.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 110.308 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.909 ' O ' HG23 ' A' ' 25' ' ' ILE . 0.4 OUTLIER -141.05 -76.62 0.3 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.337 179.948 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 25' ' ' ILE . . . . . 0.909 HG23 ' O ' ' A' ' 24' ' ' ASP . 0.3 OUTLIER 176.0 38.98 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.364 -179.971 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 26' ' ' ILE . . . . . 0.832 HD12 ' H ' ' A' ' 27' ' ' GLN . 1.2 pp -129.52 -36.85 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.296 -179.971 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 27' ' ' GLN . . . . . 0.908 ' HA ' HD12 ' A' ' 31' ' ' LEU . 5.3 tt0 -46.79 -13.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.155 . . . . 0.0 110.302 -179.946 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 28' ' ' ARG . . . . . 0.526 ' N ' ' C ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -120.11 2.95 10.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.376 179.925 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 29' ' ' MET . . . . . 0.574 ' N ' ' O ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -78.57 -27.53 45.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 111.004 179.993 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 30' ' ' HIS . . . . . 0.499 ' N ' ' HG3' ' A' ' 29' ' ' MET . 0.1 OUTLIER 175.37 34.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.561 179.933 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 31' ' ' LEU . . . . . 0.908 HD12 ' HA ' ' A' ' 27' ' ' GLN . 7.2 mt -107.06 -169.53 1.56 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 109.283 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.46 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER 161.24 84.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 110.294 179.969 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 33' ' ' GLN . . . . . 0.616 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -112.28 -110.2 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 110.272 -179.985 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.558 1.161 . . . . 0.0 111.007 -179.978 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.5 mtt-85 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.322 -0.251 . . . . 0.0 110.322 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 37.96 52.8 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.437 1.086 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.626 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -92.86 1.51 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.221 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.54 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 0.0 OUTLIER -94.76 7.23 46.55 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.163 . . . . 0.0 109.307 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.513 HG22 ' CB ' ' A' ' 8' ' ' GLN . 2.1 mm -97.26 45.63 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.54 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.2 m-90 -54.5 -31.71 56.53 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 108.077 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 21.5 m-85 -87.38 40.29 0.92 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.528 1.143 . . . . 0.0 110.993 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.513 ' CB ' HG22 ' A' ' 5' ' ' ILE . 0.1 OUTLIER 171.26 40.34 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.308 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -134.36 71.43 1.45 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.472 1.107 . . . . 0.0 109.317 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.494 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -127.31 -33.9 2.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.494 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 8.9 ttt-85 -63.45 -11.93 27.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.323 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -75.62 -0.3 20.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 111.003 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.426 ' HE3' ' CB ' ' A' ' 17' ' ' ARG . 4.1 tttp 173.03 72.46 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 109.336 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.408 ' O ' ' O ' ' A' ' 15' ' ' LYS . 37.4 p90 -80.03 55.45 2.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 108.09 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.463 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.2 OUTLIER 54.18 103.87 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 -179.946 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.463 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 1.2 mtpt 166.93 -31.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.31 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.426 ' CB ' ' HE3' ' A' ' 13' ' ' LYS . 0.7 OUTLIER -113.29 -20.57 11.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 110.303 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.503 HG13 ' N ' ' A' ' 19' ' ' PHE . 7.3 p -54.82 -53.62 31.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.123 . . . . 0.0 109.25 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.503 ' N ' HG13 ' A' ' 18' ' ' VAL . 31.8 m-85 -49.48 -21.43 0.94 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 111.011 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.407 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.8 t-20 -69.92 -58.68 3.57 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 109.271 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -52.98 -55.27 24.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.43 1.081 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.94 -17.85 19.57 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.479 1.112 . . . . 0.0 109.2 -179.923 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.468 ' CG ' ' O ' ' A' ' 19' ' ' PHE . 4.2 mmt-85 -94.86 57.05 2.08 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.131 . . . . 0.0 110.312 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.791 ' O ' HG23 ' A' ' 25' ' ' ILE . 1.3 m-20 -143.08 -72.37 0.3 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.468 1.105 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.791 HG23 ' O ' ' A' ' 24' ' ' ASP . 1.6 pp -161.84 -61.23 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.65 HG22 ' O ' ' A' ' 26' ' ' ILE . 3.5 mt -136.08 49.1 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 109.35 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 63.25 7.84 3.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.491 1.119 . . . . 0.0 110.279 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.451 ' NE ' ' OD1' ' A' ' 24' ' ' ASP . 1.1 mtt180 72.72 57.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.614 ' HG2' HG22 ' A' ' 26' ' ' ILE . 3.7 ptm -144.95 -43.41 0.23 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.125 . . . . 0.0 110.958 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.597 ' HB3' HG21 ' A' ' 26' ' ' ILE . 8.5 t60 -95.44 9.89 38.39 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.122 . . . . 0.0 109.557 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.595 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.59 -157.45 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.268 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.595 ' H ' HD12 ' A' ' 31' ' ' LEU . 0.1 OUTLIER -174.86 -44.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.534 1.146 . . . . 0.0 110.292 -179.948 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 42.41 73.59 0.13 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 179.917 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.568 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -87.7 39.02 0.86 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.977 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.627 ' OE1' HD12 ' A' ' 36' ' ' LEU . 1.6 tt0 -57.29 -160.23 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.444 1.09 . . . . 0.0 110.261 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.943 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.49 -29.12 0.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 109.321 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.943 ' N ' HD13 ' A' ' 36' ' ' LEU . 4.1 pp . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.155 . . . . 0.0 109.248 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 14.6 mmt-85 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 83.4 mt-30 62.12 54.45 2.69 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 110.313 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.639 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.5 3.1 9.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.487 1.117 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.585 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 6.4 mtmt -99.64 11.59 38.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.548 ' CG2' ' CB ' ' A' ' 8' ' ' GLN . 4.3 mm -85.02 -77.23 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.395 1.059 . . . . 0.0 109.313 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.585 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 3.5 m-90 71.93 -60.95 0.51 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 107.947 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.59 ' CD1' ' C ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -85.08 33.59 0.54 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.516 1.135 . . . . 0.0 111.054 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.548 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 1.7 mt-30 177.27 36.76 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 110.332 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.425 ' ND2' ' HB ' ' A' ' 5' ' ' ILE . 0.3 OUTLIER -123.71 97.52 5.41 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.481 1.113 . . . . 0.0 109.242 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.471 ' C ' ' H ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -172.05 -37.27 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.153 . . . . 0.0 110.306 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.529 ' HA ' ' CZ2' ' A' ' 14' ' ' TRP . 4.8 ttm-85 78.25 -33.84 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.431 1.082 . . . . 0.0 110.236 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.471 ' H ' ' C ' ' A' ' 10' ' ' ARG . 4.7 mtt -76.39 4.81 8.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 111.027 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.576 ' HB3' ' CE3' ' A' ' 14' ' ' TRP . 2.4 tptp -88.42 -56.41 3.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 109.252 -179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.576 ' CE3' ' HB3' ' A' ' 13' ' ' LYS . 14.1 p90 -91.75 50.31 1.68 Allowed 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.025 -1.102 . . . . 0.0 108.025 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 1.2 ttpp -73.31 99.5 2.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.594 1.184 . . . . 0.0 109.344 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 163.27 -29.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.138 . . . . 0.0 109.27 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.472 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -115.14 -14.99 11.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.143 . . . . 0.0 110.307 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.505 HG23 ' O ' ' A' ' 14' ' ' TRP . 77.0 t -56.98 -59.05 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.446 ' HA ' ' HB3' ' A' ' 22' ' ' ALA . 36.6 m-85 -47.61 -21.28 0.34 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 110.99 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.472 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 19.8 t-20 -61.67 -60.76 3.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.438 1.086 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -86.79 -36.96 18.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 109.35 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.446 ' HB3' ' HA ' ' A' ' 19' ' ' PHE . . . -51.09 -22.05 2.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.168 . . . . 0.0 109.334 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.523 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -90.58 55.34 2.97 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 110.263 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.815 ' C ' HD12 ' A' ' 25' ' ' ILE . 1.0 OUTLIER -144.14 -78.26 0.21 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.54 1.15 . . . . 0.0 109.259 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.015 HG22 HG12 ' A' ' 26' ' ' ILE . 5.0 mp -151.76 -61.57 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.499 1.124 . . . . 0.0 109.362 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.015 HG12 HG22 ' A' ' 25' ' ' ILE . 11.7 mm -136.85 51.97 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 109.365 179.907 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.408 ' HG3' ' NH1' ' A' ' 11' ' ' ARG . 2.0 tm0? 59.47 10.27 1.8 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.449 1.093 . . . . 0.0 110.343 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.871 ' HA ' HD12 ' A' ' 31' ' ' LEU . 7.5 mtm180 66.93 43.78 2.16 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.1 . . . . 0.0 110.334 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.499 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 6.7 ptt? -127.27 -41.72 1.73 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 111.024 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.499 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.3 OUTLIER -108.45 8.66 27.52 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.548 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.871 HD12 ' HA ' ' A' ' 28' ' ' ARG . 1.2 mt -56.26 -166.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.288 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -121.18 -46.26 2.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.519 1.137 . . . . 0.0 110.272 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.8 tp-100 48.0 64.31 1.69 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 0.0 110.27 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.592 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 4.4 p90 -88.65 36.07 0.79 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 37' ' ' LEU . 2.3 tt0 -57.27 -160.29 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 110.373 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.441 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.1 pp -36.75 -33.77 0.06 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.51 1.131 . . . . 0.0 109.343 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 19.3 mtp85 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.364 -0.235 . . . . 0.0 110.364 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.415 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 6.8 pt20 -149.88 64.1 0.98 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.553 1.158 . . . . 0.0 110.246 -179.903 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.626 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.1 2.85 9.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 109.345 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 6.9 mmtt -97.33 10.36 39.82 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.605 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 3.2 mm -87.12 -14.19 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.489 1.118 . . . . 0.0 109.331 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.605 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 19.9 m95 -132.48 -47.85 0.9 Allowed 'General case' 0 C--N 1.324 -0.503 0 N-CA-C 108.009 -1.108 . . . . 0.0 108.009 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.503 ' O ' ' CZ ' ' A' ' 10' ' ' ARG . 20.4 t80 -66.58 -7.96 23.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 111.011 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -120.09 26.3 9.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.142 . . . . 0.0 110.275 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.5 ' N ' ' HE ' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -95.99 32.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.503 ' CZ ' ' O ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -123.19 -6.21 8.32 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.484 1.115 . . . . 0.0 110.327 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -99.91 -4.76 29.57 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 110.229 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -78.95 0.62 26.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.487 1.117 . . . . 0.0 111.019 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 175.03 70.63 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.534 1.146 . . . . 0.0 109.3 179.911 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.491 ' O ' ' CD ' ' A' ' 15' ' ' LYS . 38.7 p90 -77.97 56.73 1.63 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 108.035 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.502 ' O ' ' CE2' ' A' ' 19' ' ' PHE . 1.4 tptt 173.6 40.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.334 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.458 ' CD ' ' O ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -80.27 54.32 1.96 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.308 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.45 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -166.69 -41.99 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.109 . . . . 0.0 110.328 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.488 HG13 ' N ' ' A' ' 19' ' ' PHE . 5.0 p -46.75 -50.96 5.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 109.263 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.502 ' CE2' ' O ' ' A' ' 15' ' ' LYS . 32.9 m-85 -49.88 -21.52 1.19 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.491 1.119 . . . . 0.0 111.041 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.45 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 14.1 t-20 -72.38 -57.34 4.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -52.62 -57.58 9.55 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.31 -18.71 11.55 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.471 1.107 . . . . 0.0 109.251 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.485 ' CG ' ' O ' ' A' ' 19' ' ' PHE . 6.3 mmt85 -93.69 57.4 2.52 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 110.286 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -143.59 -73.9 0.27 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.846 HG22 HD12 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -157.35 -59.45 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.846 HD12 HG22 ' A' ' 25' ' ' ILE . 3.9 mt -136.03 38.19 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.538 1.149 . . . . 0.0 109.269 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.431 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 60.4 tt0 68.48 -10.48 0.46 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.424 1.077 . . . . 0.0 110.272 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.555 ' H ' ' C ' ' A' ' 26' ' ' ILE . 7.9 mtt180 -151.91 7.68 0.48 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.421 ' C ' ' O ' ' A' ' 28' ' ' ARG . 5.2 ptm 36.14 47.66 0.47 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 110.971 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . . . . . . . . . 16.2 t60 53.43 51.34 15.51 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.481 1.113 . . . . 0.0 109.61 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 28' ' ' ARG . 2.2 mt -73.62 -164.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.576 1.173 . . . . 0.0 109.349 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -94.87 32.97 1.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 110.326 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -99.47 38.84 1.37 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.105 . . . . 0.0 110.27 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.581 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -86.63 41.38 0.95 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.1 . . . . 0.0 111.028 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.713 ' OE1' HD12 ' A' ' 36' ' ' LEU . 1.4 tt0 -57.16 -160.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.551 1.157 . . . . 0.0 110.27 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.801 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.71 -29.02 0.08 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.575 1.172 . . . . 0.0 109.252 -179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.801 ' N ' HD13 ' A' ' 36' ' ' LEU . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 -179.917 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.303 -0.258 . . . . 0.0 110.303 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.666 ' C ' HD13 ' A' ' 3' ' ' ILE . 32.6 mt-30 65.43 64.59 0.59 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.299 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 1.013 ' N ' HD13 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -81.79 5.5 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.45 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 8.3 mmtp -101.84 11.27 38.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.097 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.526 HG22 ' N ' ' A' ' 6' ' ' TRP . 3.4 mm -58.88 -90.16 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.526 ' N ' HG22 ' A' ' 5' ' ' ILE . 0.1 OUTLIER -72.09 151.22 43.22 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.498 1.123 . . . . 0.0 108.038 179.96 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.513 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 1.0 OUTLIER 76.4 -6.07 2.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.45 1.094 . . . . 0.0 110.964 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.45 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.9 OUTLIER -138.75 11.39 2.68 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.591 1.182 . . . . 0.0 110.249 -179.966 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -104.17 66.49 0.82 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 0.0 109.346 -180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.492 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -128.02 -34.25 2.14 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.478 1.111 . . . . 0.0 110.291 -179.938 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.492 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 6.5 ttp180 -62.89 -12.56 25.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.115 . . . . 0.0 110.276 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.1 ptt? -81.53 7.37 12.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 111.022 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -96.41 -65.5 0.96 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.488 1.118 . . . . 0.0 109.226 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.47 ' O ' ' CG ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -93.12 43.04 1.11 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 108.002 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.47 ' CG ' ' O ' ' A' ' 14' ' ' TRP . 2.6 mttt 178.99 76.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.411 1.07 . . . . 0.0 109.252 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -177.36 36.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.261 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.411 ' O ' ' N ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER 178.89 -37.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.584 1.178 . . . . 0.0 110.338 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.421 HG12 ' H ' ' A' ' 18' ' ' VAL . 0.9 OUTLIER -47.99 -45.46 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.256 -179.964 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 17.9 m-85 -55.03 -20.94 10.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 110.956 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.411 ' N ' ' O ' ' A' ' 17' ' ' ARG . 13.4 t-20 -75.15 -56.23 4.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 1.121 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -55.09 -43.11 73.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.94 -16.68 62.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.105 . . . . 0.0 109.261 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.86 57.06 1.79 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.525 1.141 . . . . 0.0 110.264 179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.636 ' O ' HD12 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -143.77 -72.2 0.29 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.258 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.762 HG22 HD12 ' A' ' 26' ' ' ILE . 1.0 OUTLIER -161.99 -60.95 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 109.317 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.762 HD12 HG22 ' A' ' 25' ' ' ILE . 4.1 mt -134.54 50.15 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? 61.59 8.69 2.39 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.513 1.133 . . . . 0.0 110.286 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.445 ' NE ' ' OD1' ' A' ' 24' ' ' ASP . 3.6 mtt180 71.83 51.15 0.23 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 110.34 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.675 ' HG2' HG22 ' A' ' 26' ' ' ILE . 15.2 ptm -135.3 -42.82 0.71 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 0.0 110.954 -179.925 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.596 ' HB3' HD13 ' A' ' 26' ' ' ILE . 1.3 t-80 -102.85 7.92 39.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.53 -179.93 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.621 HD22 HE22 ' A' ' 33' ' ' GLN . 3.5 mt -69.62 -164.99 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.379 179.916 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.426 ' HB3' ' NH1' ' A' ' 32' ' ' ARG . 1.1 mmm180 163.35 82.25 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.539 1.149 . . . . 0.0 110.298 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.621 HE22 HD22 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -114.68 60.68 0.68 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 110.323 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.589 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -87.14 40.11 0.9 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 111.024 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LEU . 1.9 tt0 -57.11 -160.48 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 110.257 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.765 ' C ' HD22 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -40.57 -29.04 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 179.935 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.687 ' H ' HD13 ' A' ' 36' ' ' LEU . 2.3 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.327 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.6 ptt180 . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 110.318 -0.252 . . . . 0.0 110.318 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.69 ' HB2' HD11 ' A' ' 5' ' ' ILE . 28.5 pt20 -179.36 52.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 1.148 . . . . 0.0 110.293 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.657 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -96.25 4.22 9.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 109.263 -179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.3 5.27 47.96 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.432 1.082 . . . . 0.0 109.334 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.69 HD11 ' HB2' ' A' ' 2' ' ' GLN . 12.3 mt -87.15 -11.98 10.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.548 1.155 . . . . 0.0 109.277 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.597 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 15.5 m95 -128.48 -45.94 1.33 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 108.003 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.453 ' C ' ' NH2' ' A' ' 10' ' ' ARG . 2.0 t80 -79.8 7.04 9.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.456 1.098 . . . . 0.0 111.016 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -143.08 31.42 1.39 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.29 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -119.72 59.76 0.86 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.283 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.453 ' NH2' ' C ' ' A' ' 7' ' ' PHE . 0.0 OUTLIER -122.94 -6.14 8.47 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 110.352 179.93 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.572 ' HA ' ' CZ3' ' A' ' 14' ' ' TRP . 3.5 ttt180 -70.88 118.35 13.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.545 1.153 . . . . 0.0 110.265 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.519 ' CB ' ' O ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 82.27 2.5 1.28 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 0.0 110.997 179.969 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.564 ' HE3' ' CE1' ' A' ' 19' ' ' PHE . 0.3 OUTLIER -118.1 -34.52 4.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 0.0 109.311 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.572 ' CZ3' ' HA ' ' A' ' 11' ' ' ARG . 4.9 m95 41.24 28.63 0.07 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 107.964 179.93 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.488 ' N ' ' C ' ' A' ' 13' ' ' LYS . 4.1 mptt 65.26 -89.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 109.296 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.418 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 4.8 tttm 74.81 5.66 4.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 0.0 109.259 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.418 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 1.7 mtt85 77.91 24.54 0.7 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 110.286 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 16.0 t -71.12 -60.1 2.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.548 1.155 . . . . 0.0 109.356 179.92 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.564 ' CE1' ' HE3' ' A' ' 13' ' ' LYS . 24.8 m-85 -49.83 -20.44 0.87 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 111.013 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.7 t-20 -68.11 -60.01 2.81 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.278 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -62.87 -48.62 78.23 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.498 1.124 . . . . 0.0 109.35 179.937 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.96 -19.29 6.43 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.8 mmt180 -91.65 53.41 2.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 110.26 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.775 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -142.61 -79.2 0.23 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.471 1.107 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.024 ' O ' HD13 ' A' ' 26' ' ' ILE . 21.8 mm -148.38 -63.0 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.445 1.091 . . . . 0.0 109.286 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.024 HD13 ' O ' ' A' ' 25' ' ' ILE . 4.6 mm -138.53 54.24 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 -179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.439 ' NE2' ' O ' ' A' ' 27' ' ' GLN . 1.0 OUTLIER 62.81 7.86 2.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 110.262 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.444 ' HA ' ' CD1' ' A' ' 31' ' ' LEU . 4.4 mtp180 70.98 59.64 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 110.227 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.511 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 12.1 ptt? -152.32 -43.22 0.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.135 . . . . 0.0 111.003 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.533 ' HB2' HG21 ' A' ' 26' ' ' ILE . 0.9 OUTLIER -94.3 6.61 48.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.615 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.579 HD21 HG13 ' A' ' 25' ' ' ILE . 0.1 OUTLIER -62.13 -168.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.41 1.069 . . . . 0.0 109.35 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.525 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.5 OUTLIER 86.44 -17.52 0.37 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.573 1.171 . . . . 0.0 110.345 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 32' ' ' ARG . 1.8 mp0 37.89 62.13 0.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 0.0 110.287 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.792 ' O ' HD23 ' A' ' 37' ' ' LEU . 19.3 p90 -69.28 -8.01 42.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 110.935 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.54 ' C ' ' H ' ' A' ' 37' ' ' LEU . 3.6 tt0 -71.83 164.82 25.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.316 -179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 1.064 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.5 -37.2 0.32 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.58 1.175 . . . . 0.0 109.273 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.792 HD23 ' O ' ' A' ' 34' ' ' TYR . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.54 1.15 . . . . 0.0 109.354 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -133.35 62.43 1.66 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.54 1.15 . . . . 0.0 110.332 -179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.756 HG22 ' CZ3' ' A' ' 6' ' ' TRP . 0.2 OUTLIER -89.32 -3.45 9.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.918 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.684 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER 58.51 21.04 8.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 0.0 109.263 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.789 HG22 ' O ' ' A' ' 5' ' ' ILE . 45.1 mt 13.18 66.42 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.534 1.146 . . . . 0.0 109.29 -179.945 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.756 ' CZ3' HG22 ' A' ' 3' ' ' ILE . 4.0 m-90 -66.72 -38.64 87.1 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.468 1.105 . . . . 0.0 108.047 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -85.13 42.38 0.94 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.385 1.053 . . . . 0.0 111.012 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.604 ' HB2' HG23 ' A' ' 5' ' ' ILE . 3.0 mt-30 173.0 39.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.284 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -136.3 97.36 3.57 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.469 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 176.0 -34.68 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.557 1.161 . . . . 0.0 110.289 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.469 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 0.7 OUTLIER -52.82 -20.26 3.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.43 1.081 . . . . 0.0 110.257 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.92 8.36 10.63 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.54 1.15 . . . . 0.0 111.027 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 ttmp? -129.42 10.95 5.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.445 1.091 . . . . 0.0 109.287 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.66 ' C ' ' CE3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -86.78 50.59 2.04 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.926 -1.138 . . . . 0.0 107.926 -179.937 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.559 ' HB2' ' CZ3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -150.66 142.49 23.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.145 . . . . 0.0 109.341 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.11 5.6 40.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.538 1.149 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.47 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 8.8 mtm180 -80.8 -20.72 41.91 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 110.322 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 24.6 t -50.1 -54.17 9.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.355 1.035 . . . . 0.0 109.359 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.43 ' O ' ' HB3' ' A' ' 22' ' ' ALA . 15.7 m-85 -49.54 -21.46 0.98 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.473 1.108 . . . . 0.0 111.0 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.47 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.3 t-20 -70.6 -58.27 3.86 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.447 1.092 . . . . 0.0 109.333 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.47 ' OD1' ' CG ' ' A' ' 28' ' ' ARG . 0.6 OUTLIER -49.25 -33.25 12.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.37 179.943 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.43 ' HB3' ' O ' ' A' ' 19' ' ' PHE . . . -54.09 -21.64 9.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 0.0 109.333 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 2.3 mpp_? -93.07 54.67 2.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 110.303 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.699 ' O ' HG23 ' A' ' 25' ' ' ILE . 1.3 m-20 -137.86 -72.17 0.42 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.502 1.126 . . . . 0.0 109.191 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.034 ' O ' HD13 ' A' ' 26' ' ' ILE . 0.5 OUTLIER -161.25 -62.02 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.316 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.034 HD13 ' O ' ' A' ' 25' ' ' ILE . 8.5 mm -135.71 53.24 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.4 1.063 . . . . 0.0 109.327 179.929 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.423 ' O ' ' HB2' ' A' ' 28' ' ' ARG . 3.5 tm0? 61.9 10.57 3.62 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 0.0 110.305 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.803 ' HA ' HD12 ' A' ' 31' ' ' LEU . 6.2 mtp180 70.15 41.63 1.06 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.296 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.518 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 15.2 ptt? -120.17 -42.74 2.56 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.448 1.093 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.518 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.8 t60 -84.36 7.41 19.6 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 109.629 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.87 ' HG ' HD11 ' A' ' 25' ' ' ILE . 0.2 OUTLIER -57.87 -161.56 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.476 1.11 . . . . 0.0 109.282 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.557 ' O ' ' C ' ' A' ' 33' ' ' GLN . 1.8 tpp180 -61.99 -71.51 0.15 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.315 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.557 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 24.93 60.6 0.05 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.416 1.073 . . . . 0.0 110.239 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.606 ' CD2' ' O ' ' A' ' 34' ' ' TYR . 4.9 p90 -87.77 36.66 0.77 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 110.994 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.457 ' O ' ' N ' ' A' ' 37' ' ' LEU . 2.0 tt0 -57.17 -160.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.294 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.451 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.1 pp -36.81 -33.74 0.06 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.481 1.113 . . . . 0.0 109.346 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.457 ' N ' ' O ' ' A' ' 35' ' ' GLU . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 68.1 mtt180 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 22.4 mt-30 64.98 61.05 0.78 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.577 1.173 . . . . 0.0 110.242 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.616 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -92.95 0.81 9.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.327 179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -71.55 -6.5 41.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.27 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 8' ' ' GLN . 3.4 mt -112.93 79.74 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.607 ' CZ3' ' O ' ' A' ' 3' ' ' ILE . 3.6 m95 -41.52 -64.99 0.49 Allowed 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.991 -1.115 . . . . 0.0 107.991 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -42.45 -25.85 0.09 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.481 1.113 . . . . 0.0 111.018 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.487 ' N ' ' O ' ' A' ' 5' ' ' ILE . 0.8 OUTLIER -101.38 41.0 1.23 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.447 1.092 . . . . 0.0 110.316 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.496 ' OD1' HG23 ' A' ' 3' ' ' ILE . 0.7 OUTLIER -143.42 15.89 1.84 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -179.929 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.447 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -169.45 -33.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.08 . . . . 0.0 110.36 179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.447 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 23.9 ttt180 -91.2 -2.67 57.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.54 1.15 . . . . 0.0 110.319 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.4 ttt -72.07 -2.71 19.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.978 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 179.72 -40.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 1.5 m-90 -84.96 61.47 6.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.512 1.133 . . . . 0.0 108.005 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.751 ' O ' HG12 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -108.18 -86.98 0.5 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.4 ttmt 59.53 15.79 4.8 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.328 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.453 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 19.0 mtt-85 76.36 14.85 2.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.254 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.751 HG12 ' O ' ' A' ' 15' ' ' LYS . 4.2 p -48.03 -58.57 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 109.345 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.584 ' H ' HG13 ' A' ' 18' ' ' VAL . 28.6 m-85 -53.01 -19.01 2.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 0.0 110.936 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.453 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.1 t-20 -77.21 -55.81 5.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 109.259 -179.916 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.446 ' OD2' ' NH1' ' A' ' 28' ' ' ARG . 4.5 m-20 -56.24 -47.69 77.99 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.466 1.104 . . . . 0.0 109.379 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.11 -18.68 26.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.426 ' O ' ' CD ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -93.15 55.43 2.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.47 1.106 . . . . 0.0 110.278 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.562 ' C ' HD13 ' A' ' 25' ' ' ILE . 0.5 OUTLIER -140.76 -74.24 0.34 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 0.0 109.285 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.81 ' HB ' HD12 ' A' ' 26' ' ' ILE . 0.0 OUTLIER -155.25 -60.59 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 0.0 109.255 -179.967 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.86 HG21 ' CB ' ' A' ' 30' ' ' HIS . 5.3 mp -146.77 49.49 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.31 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 64.25 8.63 4.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 110.353 -179.905 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.446 ' NH1' ' OD2' ' A' ' 21' ' ' ASP . 0.5 OUTLIER 69.09 56.66 0.39 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.32 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.519 ' CG ' ' N ' ' A' ' 30' ' ' HIS . 8.2 ptm -148.44 -43.27 0.15 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.996 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.86 ' CB ' HG21 ' A' ' 26' ' ' ILE . 21.8 t60 -84.72 8.36 17.34 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.638 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.52 HD21 HG13 ' A' ' 25' ' ' ILE . 11.3 mt -67.1 -169.87 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.457 1.098 . . . . 0.0 109.296 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.526 ' O ' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -97.79 -84.28 0.39 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.285 -179.962 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.526 ' C ' ' O ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER 27.19 60.25 0.09 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.314 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.612 ' CD2' HD23 ' A' ' 37' ' ' LEU . 0.0 OUTLIER -89.15 28.5 1.2 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -76.06 -16.1 59.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.122 . . . . 0.0 110.244 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.89 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -90.49 -21.27 21.93 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.464 1.102 . . . . 0.0 109.317 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.868 ' N ' HD13 ' A' ' 36' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.377 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.555 ' HB2' HD11 ' A' ' 3' ' ' ILE . 28.0 mtt180 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.328 -0.249 . . . . 0.0 110.328 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.589 ' OE1' HD11 ' A' ' 5' ' ' ILE . 5.0 pt20 -83.79 47.01 1.23 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.524 1.14 . . . . 0.0 110.241 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.555 HD11 ' HB2' ' A' ' 1' ' ' ARG . 0.1 OUTLIER -95.92 5.36 8.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 109.245 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.487 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 3.0 pttt -97.87 8.87 44.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.589 HD11 ' OE1' ' A' ' 2' ' ' GLN . 81.2 mt -58.54 -89.98 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.683 ' HA ' HH21 ' A' ' 10' ' ' ARG . 0.1 OUTLIER -73.38 149.97 42.14 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.532 1.145 . . . . 0.0 108.04 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.516 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 2.3 t80 76.24 -6.21 2.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.426 1.079 . . . . 0.0 110.961 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.487 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.2 OUTLIER -138.48 11.18 2.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 0.0 110.299 179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -104.14 8.5 36.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.28 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.683 HH21 ' HA ' ' A' ' 6' ' ' TRP . 0.1 OUTLIER -134.94 -44.37 0.73 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.263 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.428 ' HB3' ' NH1' ' A' ' 11' ' ' ARG . 7.1 ttp-105 -50.74 -23.53 2.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.577 1.173 . . . . 0.0 110.284 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 5.1 ttt -77.07 3.22 12.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.575 1.172 . . . . 0.0 110.972 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.459 ' C ' ' N ' ' A' ' 15' ' ' LYS . 10.4 tttp 179.73 65.39 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.545 1.153 . . . . 0.0 109.33 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.518 ' O ' ' CB ' ' A' ' 15' ' ' LYS . 2.0 m-90 -45.41 -25.96 0.48 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 107.95 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.518 ' CB ' ' O ' ' A' ' 14' ' ' TRP . 7.5 ttpt 88.71 -43.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 0.0 109.358 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' LYS . 6.9 mmtp -39.82 -32.7 0.16 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.094 . . . . 0.0 109.293 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.409 ' N ' ' C ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 68.47 22.07 7.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 110.258 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.558 HG13 ' N ' ' A' ' 19' ' ' PHE . 8.4 p -96.29 -54.0 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.316 179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.558 ' N ' HG13 ' A' ' 18' ' ' VAL . 31.3 m-85 -52.62 -19.64 2.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.483 ' C ' ' O ' ' A' ' 25' ' ' ILE . 9.1 t-20 -81.38 -52.87 6.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 0.0 109.256 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.409 ' HA ' ' CA ' ' A' ' 25' ' ' ILE . 6.5 p30 -80.03 34.51 0.3 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.478 1.112 . . . . 0.0 109.272 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.47 ' H ' ' C ' ' A' ' 20' ' ' ASN . . . -58.33 -31.03 67.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.504 1.127 . . . . 0.0 109.308 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.639 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 4.1 tpt85 -136.12 21.69 3.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.275 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.639 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 3.6 m-20 144.44 -69.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 0.0 109.313 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.627 HD13 ' O ' ' A' ' 24' ' ' ASP . 36.6 mm -147.18 -44.26 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.328 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.764 HG22 ' HG2' ' A' ' 29' ' ' MET . 2.6 mp -136.3 47.55 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.499 ' HA ' ' CB ' ' A' ' 23' ' ' ARG . 0.9 OUTLIER 56.57 13.55 1.4 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.277 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.428 ' HB2' ' O ' ' A' ' 27' ' ' GLN . 5.2 mtt180 65.14 45.99 2.86 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.764 ' HG2' HG22 ' A' ' 26' ' ' ILE . 10.5 ptm -123.64 -38.36 2.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.439 1.087 . . . . 0.0 110.99 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.445 ' N ' ' CG ' ' A' ' 29' ' ' MET . 1.1 t-80 -116.37 6.25 13.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.092 . . . . 0.0 109.628 179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.423 HD11 ' HB3' ' A' ' 24' ' ' ASP . 0.2 OUTLIER -61.41 -164.64 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.132 . . . . 0.0 109.299 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 10.3 tpp180 -83.07 -60.4 2.17 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 0.0 110.304 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 2.8 tp-100 39.66 58.89 1.95 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.554 1.158 . . . . 0.0 110.317 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.562 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -87.08 40.67 0.93 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.449 ' C ' ' N ' ' A' ' 37' ' ' LEU . 4.5 tt0 -60.11 -159.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 110.317 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.801 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.86 -28.84 0.08 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.524 1.14 . . . . 0.0 109.257 179.987 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.801 ' N ' HD13 ' A' ' 36' ' ' LEU . 2.4 mt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.532 1.145 . . . . 0.0 109.341 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 110.334 -0.247 . . . . 0.0 110.334 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.5 pt20 -141.33 49.0 1.64 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.108 . . . . 0.0 110.281 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.634 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.54 1.48 9.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.161 . . . . 0.0 109.298 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.489 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -103.85 13.29 33.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.316 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.421 ' HB ' ' CE3' ' A' ' 6' ' ' TRP . 4.0 mm -57.39 -91.99 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.436 1.085 . . . . 0.0 109.376 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.503 ' O ' ' CB ' ' A' ' 7' ' ' PHE . 0.1 OUTLIER -72.25 150.38 43.68 Favored 'General case' 0 C--N 1.325 -0.462 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.503 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 0.6 OUTLIER 75.85 -5.61 2.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.465 1.103 . . . . 0.0 110.989 -179.939 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.489 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 4.5 mt-30 -139.46 12.18 2.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.167 . . . . 0.0 110.291 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -107.04 -20.66 13.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.258 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -134.0 -44.47 0.79 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.268 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.545 ' HA ' ' CZ2' ' A' ' 14' ' ' TRP . 3.1 ttt180 -51.31 -21.09 1.96 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 110.346 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.444 ' O ' ' CE ' ' A' ' 15' ' ' LYS . 2.6 ttp -80.91 7.41 10.66 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.6 1.187 . . . . 0.0 111.024 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.56 ' HB2' ' CE3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -89.12 -54.1 4.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 -179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.56 ' CE3' ' HB2' ' A' ' 13' ' ' LYS . 12.9 p90 -95.19 48.32 1.16 Allowed 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.444 ' CE ' ' O ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -70.89 63.48 0.3 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.412 ' N ' ' O ' ' A' ' 14' ' ' TRP . 2.9 ttmm -65.92 -46.3 78.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.17 . . . . 0.0 109.321 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.59 24.53 0.88 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.437 1.086 . . . . 0.0 110.318 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 11.2 t -58.24 -61.39 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.566 1.166 . . . . 0.0 109.297 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 12.2 m-85 -49.79 -20.39 0.85 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 111.029 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.511 ' C ' ' H ' ' A' ' 22' ' ' ALA . 6.7 t30 -83.57 -51.19 7.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.447 ' C ' ' N ' ' A' ' 23' ' ' ARG . 18.2 p30 -78.78 26.03 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.275 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.698 ' HB3' ' HB2' ' A' ' 27' ' ' GLN . . . -38.69 -31.67 0.06 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 109.317 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.564 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -175.09 52.45 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.137 . . . . 0.0 110.288 179.966 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.564 ' CB ' ' O ' ' A' ' 23' ' ' ARG . 1.3 m-20 151.16 -78.78 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.364 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.519 HG22 ' CD1' ' A' ' 26' ' ' ILE . 4.1 mm -155.63 -39.96 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.453 1.096 . . . . 0.0 109.406 179.891 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.778 HG22 ' O ' ' A' ' 26' ' ' ILE . 3.5 mt -133.16 33.18 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.587 1.179 . . . . 0.0 109.291 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.698 ' HB2' ' HB3' ' A' ' 22' ' ' ALA . 33.1 tt0 67.87 1.41 2.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 110.302 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.413 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 0.0 OUTLIER 164.52 37.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.145 . . . . 0.0 110.352 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.422 ' HG3' ' N ' ' A' ' 30' ' ' HIS . 2.9 ptt? -44.8 -25.29 0.28 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 0.0 111.036 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.422 ' N ' ' HG3' ' A' ' 29' ' ' MET . 0.2 OUTLIER 168.53 41.3 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.428 1.08 . . . . 0.0 109.604 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.605 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.55 -157.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 109.292 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.605 ' H ' HD12 ' A' ' 31' ' ' LEU . 1.1 mmm180 159.08 -43.51 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.133 . . . . 0.0 110.257 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.636 ' NE2' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -74.64 48.83 0.37 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.353 179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.584 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -68.35 50.71 0.07 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.542 ' CD ' HD23 ' A' ' 36' ' ' LEU . 1.3 tt0 -57.15 -160.88 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.356 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.542 HD23 ' CD ' ' A' ' 35' ' ' GLU . 0.7 OUTLIER -36.78 -33.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 109.323 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.446 ' N ' ' O ' ' A' ' 35' ' ' GLU . 1.7 mt . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.37 1.044 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 16.2 mtt180 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.27 -0.27 . . . . 0.0 110.27 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.9 mt-30 -126.01 68.63 1.19 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.27 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.644 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.61 2.41 9.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 -179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.549 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 87.9 mttt -93.29 6.37 48.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.632 HG22 ' CB ' ' A' ' 8' ' ' GLN . 3.5 mm -90.43 41.36 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 109.284 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.549 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.3 m-90 -47.08 -26.61 1.11 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 108.062 179.92 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.696 ' O ' HG22 ' A' ' 18' ' ' VAL . 59.1 m-85 -87.98 36.44 0.77 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 111.066 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.632 ' CB ' HG22 ' A' ' 5' ' ' ILE . 4.5 tt0 -177.69 35.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.575 1.172 . . . . 0.0 110.311 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -126.57 101.89 6.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 109.314 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.517 ' C ' ' H ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -171.28 -37.15 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 110.321 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.456 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 2.6 tpt180 69.99 -44.04 0.55 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 110.265 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.517 ' H ' ' C ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -75.65 6.65 4.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER 177.1 64.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.314 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.441 ' CD1' ' O ' ' A' ' 14' ' ' TRP . 34.2 p90 -70.92 58.5 0.21 Allowed 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 108.048 -1.093 . . . . 0.0 108.048 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.486 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.7 OUTLIER -176.85 -133.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 109.316 -179.907 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.486 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 87.0 -53.72 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.318 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.2 ptt-85 -158.22 25.54 0.25 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 110.257 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.696 HG22 ' O ' ' A' ' 7' ' ' PHE . 52.6 t -74.09 -58.72 4.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.564 1.165 . . . . 0.0 109.322 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 20.2 m-85 -49.43 -21.0 0.8 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 111.064 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.473 ' O ' ' N ' ' A' ' 27' ' ' GLN . 4.2 t-20 -85.94 -49.57 7.75 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.421 1.075 . . . . 0.0 109.312 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.473 ' O ' ' C ' ' A' ' 22' ' ' ALA . 0.5 OUTLIER -87.32 21.49 2.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.499 ' O ' ' CD ' ' A' ' 23' ' ' ARG . . . -35.39 -40.07 0.14 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.499 ' CD ' ' O ' ' A' ' 22' ' ' ALA . 0.3 OUTLIER 168.71 42.81 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 110.318 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.521 ' O ' ' CB ' ' A' ' 25' ' ' ILE . 0.5 OUTLIER -152.68 -66.85 0.16 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.96 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.787 HG22 HD12 ' A' ' 26' ' ' ILE . 0.1 OUTLIER 161.97 -47.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 109.354 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.787 HD12 HG22 ' A' ' 25' ' ' ILE . 4.0 mt -136.19 29.94 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 0.0 109.29 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.473 ' N ' ' O ' ' A' ' 20' ' ' ASN . 10.9 tt0 68.35 -0.67 2.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.455 1.097 . . . . 0.0 110.295 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.507 ' O ' ' N ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER -176.46 24.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.451 ' C ' ' O ' ' A' ' 28' ' ' ARG . 8.6 ptm 33.94 34.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 110.96 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 28' ' ' ARG . 9.6 t60 66.24 54.17 0.97 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.571 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.507 ' N ' ' O ' ' A' ' 28' ' ' ARG . 6.7 mt -98.84 -168.72 1.67 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 1.143 . . . . 0.0 109.237 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -165.2 48.04 0.09 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.543 1.152 . . . . 0.0 110.306 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 50.12 65.16 1.51 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.554 1.158 . . . . 0.0 110.288 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 9.6 p90 -77.8 -8.37 57.92 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.527 1.142 . . . . 0.0 110.983 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.523 ' C ' ' H ' ' A' ' 37' ' ' LEU . 1.8 tt0 -76.34 163.45 26.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.511 1.132 . . . . 0.0 110.28 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 1.05 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.08 -38.4 0.38 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.571 1.169 . . . . 0.0 109.332 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.745 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.416 1.073 . . . . 0.0 109.277 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.2 ptt180 . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 110.316 -0.253 . . . . 0.0 110.316 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 22.2 pt20 -164.68 49.65 0.11 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 110.326 -179.926 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.7 HG22 ' CZ3' ' A' ' 6' ' ' TRP . 0.2 OUTLIER -87.92 -4.61 10.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.149 . . . . 0.0 109.348 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.678 ' O ' ' C ' ' A' ' 5' ' ' ILE . 42.5 mttt 58.56 21.08 8.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 0.0 109.308 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.8 HG22 ' O ' ' A' ' 5' ' ' ILE . 1.3 mm 12.92 66.6 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.318 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.7 ' CZ3' HG22 ' A' ' 3' ' ' ILE . 4.0 m-90 -66.73 -42.33 86.47 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 107.991 -1.115 . . . . 0.0 107.991 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.454 ' C ' ' NH2' ' A' ' 10' ' ' ARG . 54.4 t80 -82.39 46.05 1.01 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.964 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.492 ' N ' HH21 ' A' ' 10' ' ' ARG . 0.1 OUTLIER 169.66 40.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.457 1.098 . . . . 0.0 110.348 179.961 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -137.88 32.29 2.45 Favored 'General case' 0 C--N 1.327 -0.407 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.504 ' NE ' ' H ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -167.55 -39.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.479 1.112 . . . . 0.0 110.332 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.609 ' CG ' HG21 ' A' ' 18' ' ' VAL . 0.5 OUTLIER -64.27 -10.11 21.67 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.408 1.068 . . . . 0.0 110.296 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -87.38 28.21 0.99 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 0.0 111.039 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -142.63 -70.17 0.34 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.504 1.127 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.486 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -89.61 46.91 1.41 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 108.015 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 19.2 tttt -70.1 61.98 0.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -173.44 34.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 1.155 . . . . 0.0 109.305 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.405 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER 178.08 -35.52 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 0.0 110.232 179.942 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.609 HG21 ' CG ' ' A' ' 11' ' ' ARG . 14.8 m -45.37 -53.67 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.509 ' CZ ' ' HD2' ' A' ' 11' ' ' ARG . 37.8 m-85 -47.77 -22.44 0.54 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.128 . . . . 0.0 111.005 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.405 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 11.4 t-20 -78.0 -53.74 7.08 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.132 . . . . 0.0 109.309 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -50.56 -57.77 7.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 109.285 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.47 -20.0 6.81 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.397 179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.44 57.38 3.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.328 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.806 ' C ' HD12 ' A' ' 25' ' ' ILE . 0.8 OUTLIER -147.27 -78.18 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.044 HG22 HG12 ' A' ' 26' ' ' ILE . 5.0 mp -151.66 -61.09 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.044 HG12 HG22 ' A' ' 25' ' ' ILE . 11.7 mm -136.83 48.8 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.314 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 8.6 tt0 62.28 7.44 2.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.639 ' HA ' HD12 ' A' ' 31' ' ' LEU . 8.9 mtm180 66.6 58.68 0.63 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.456 1.097 . . . . 0.0 110.33 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 5.3 ptp -156.21 -44.31 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 110.987 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.865 ' HB3' HG21 ' A' ' 26' ' ' ILE . 1.1 t60 -102.53 7.74 40.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.371 1.044 . . . . 0.0 109.606 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.639 HD12 ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -55.24 -167.4 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.437 1.086 . . . . 0.0 109.25 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.402 ' O ' ' C ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -150.11 22.16 0.86 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 0.0 110.332 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 32' ' ' ARG . 1.5 mp0 38.98 54.93 2.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.334 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.554 ' HA ' HD12 ' A' ' 37' ' ' LEU . 4.1 m-85 -64.34 -9.74 19.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.412 1.07 . . . . 0.0 110.992 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 1.102 ' C ' HD13 ' A' ' 36' ' ' LEU . 0.5 OUTLIER -79.97 -173.55 3.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 110.277 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 1.102 HD13 ' C ' ' A' ' 35' ' ' GLU . 0.0 OUTLIER 36.86 23.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.279 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.658 ' N ' ' O ' ' A' ' 35' ' ' GLU . 24.7 mt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.457 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 25.5 mt-30 -138.83 47.81 1.92 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 110.276 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.657 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -97.67 3.32 10.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.304 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.08 9.31 43.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.324 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.572 ' O ' ' N ' ' A' ' 7' ' ' PHE . 6.6 mt -96.93 -17.82 6.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.294 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.513 ' CD1' ' O ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER 50.03 -88.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.493 1.121 . . . . 0.0 108.036 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.572 ' N ' ' O ' ' A' ' 5' ' ' ILE . 6.6 m-30 -39.52 -26.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 111.009 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.48 ' CB ' ' CG2' ' A' ' 5' ' ' ILE . 3.0 tt0 -109.08 52.78 0.7 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.156 . . . . 0.0 110.309 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.505 ' OD1' HG23 ' A' ' 3' ' ' ILE . 3.1 m-80 -139.05 14.14 2.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.474 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -169.66 -37.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.318 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.474 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.2 OUTLIER 68.62 -49.56 0.57 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 110.226 179.942 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.43 ' N ' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -66.77 1.11 1.97 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 110.918 -179.926 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.657 ' HD2' HG21 ' A' ' 18' ' ' VAL . 0.1 OUTLIER -175.34 68.21 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.583 1.177 . . . . 0.0 109.336 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.479 ' HB2' ' CA ' ' A' ' 7' ' ' PHE . 31.9 p90 -70.54 58.29 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.156 . . . . 0.0 107.986 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.596 ' O ' HG22 ' A' ' 18' ' ' VAL . 3.1 mttt -159.07 98.5 1.46 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 109.322 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -92.86 26.01 2.93 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.419 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -113.22 -29.49 7.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.281 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.657 HG21 ' HD2' ' A' ' 13' ' ' LYS . 0.4 OUTLIER -48.46 -45.9 14.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -56.42 -20.14 18.3 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 111.035 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.419 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 15.1 t-20 -72.39 -57.65 4.02 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.475 1.11 . . . . 0.0 109.264 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -50.22 -55.31 15.78 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.522 1.139 . . . . 0.0 109.278 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.4 -19.71 6.1 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 109.318 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.49 56.96 3.18 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.312 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.782 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -145.02 -78.25 0.19 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.263 -179.97 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.0 ' O ' HD13 ' A' ' 26' ' ' ILE . 19.5 mm -147.12 -60.59 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.521 1.138 . . . . 0.0 109.312 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.0 HD13 ' O ' ' A' ' 25' ' ' ILE . 11.3 mm -137.01 33.72 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.405 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 39.7 tt0 67.06 -4.42 0.82 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 110.307 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.829 ' NH1' HG22 ' A' ' 26' ' ' ILE . 0.0 OUTLIER -164.88 15.4 0.05 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.521 1.138 . . . . 0.0 110.292 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.554 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER 62.59 -57.42 0.14 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 111.02 179.921 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.571 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.1 OUTLIER -176.22 24.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 0.0 109.587 179.936 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.6 mt -84.79 -164.96 1.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 0.0 109.322 179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.7 mmm180 -118.4 46.36 1.83 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 110.288 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -88.31 42.25 1.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.297 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 7.6 p90 -67.95 -7.82 31.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.525 1.14 . . . . 0.0 111.031 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.526 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.7 OUTLIER -74.94 163.7 27.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.145 . . . . 0.0 110.267 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 1.038 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.75 -39.86 0.43 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.574 1.171 . . . . 0.0 109.307 -179.958 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.695 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 63.1 mtt180 . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 110.377 -0.231 . . . . 0.0 110.377 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.893 ' HB3' HD11 ' A' ' 5' ' ' ILE . 3.2 mm-40 -108.66 54.12 0.67 Allowed 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.453 1.096 . . . . 0.0 110.276 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.675 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -100.28 8.49 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.264 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 1.7 tttp -107.89 18.48 21.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.31 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.893 HD11 ' HB3' ' A' ' 2' ' ' GLN . 8.4 mt -92.19 26.26 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.553 1.158 . . . . 0.0 109.281 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.589 ' HE1' HG22 ' A' ' 3' ' ' ILE . 3.3 m95 -105.44 155.14 19.43 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.475 ' CB ' ' O ' ' A' ' 6' ' ' TRP . 1.9 t80 74.49 -7.32 1.71 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 111.004 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -151.13 16.82 0.75 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 110.231 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.779 ' ND2' HG22 ' A' ' 5' ' ' ILE . 2.0 t-20 -61.48 -69.39 0.24 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.447 1.092 . . . . 0.0 109.296 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.507 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -177.43 30.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.43 1.081 . . . . 0.0 110.333 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -178.85 -34.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 110.268 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.401 ' SD ' ' CB ' ' A' ' 9' ' ' ASN . 0.1 OUTLIER -72.42 3.78 4.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.995 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.7 tmtm? -90.82 -65.34 1.02 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.4 ' O ' ' C ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -93.45 45.16 1.15 Allowed 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.506 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.1 OUTLIER -39.65 -81.08 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.128 . . . . 0.0 109.327 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.506 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 2.1 ttpp 88.14 -44.96 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.327 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.55 -20.29 50.97 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.561 1.163 . . . . 0.0 110.305 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.61 HG13 ' CD1' ' A' ' 19' ' ' PHE . 10.6 p -65.46 -52.9 45.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.474 1.109 . . . . 0.0 109.376 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.8 ' HA ' ' HB2' ' A' ' 22' ' ' ALA . 6.6 m-85 -50.46 -20.7 1.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 111.044 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 24.4 t-20 -63.7 -62.75 1.45 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 0.0 109.349 179.913 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.404 ' O ' ' C ' ' A' ' 22' ' ' ALA . 1.5 m-20 -94.07 8.25 42.18 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.572 1.17 . . . . 0.0 109.302 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.8 ' HB2' ' HA ' ' A' ' 19' ' ' PHE . . . -40.52 -48.55 2.84 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.416 1.073 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 170.49 45.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.58 1.175 . . . . 0.0 110.26 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.588 ' O ' ' HB ' ' A' ' 25' ' ' ILE . 0.7 OUTLIER -118.95 -47.68 2.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.741 HG22 HD12 ' A' ' 26' ' ' ILE . 0.2 OUTLIER 91.08 -25.37 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 109.277 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.741 HD12 HG22 ' A' ' 25' ' ' ILE . 3.5 mt -139.33 21.77 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.466 ' O ' ' CB ' ' A' ' 28' ' ' ARG . 36.6 tt0 67.61 7.35 5.58 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 110.303 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.466 ' CB ' ' O ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER 160.72 39.53 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 110.293 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.546 ' HB3' HG22 ' A' ' 25' ' ' ILE . 9.1 ptt? -46.49 -25.21 0.63 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.427 1.08 . . . . 0.0 110.999 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.411 ' CB ' ' O ' ' A' ' 29' ' ' MET . 0.1 OUTLIER 168.92 40.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.565 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.603 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.2 OUTLIER -58.6 -157.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 109.324 179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.603 ' H ' HD12 ' A' ' 31' ' ' LEU . 6.1 tpm_? 179.31 -47.26 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.503 1.127 . . . . 0.0 110.347 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 68.73 42.21 1.47 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.536 1.148 . . . . 0.0 110.321 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.454 ' CD1' ' N ' ' A' ' 35' ' ' GLU . 0.1 OUTLIER -68.08 -8.03 34.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 110.999 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.531 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.3 OUTLIER -76.33 163.74 26.71 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.549 1.155 . . . . 0.0 110.286 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 1.048 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 74.72 -39.7 0.42 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.682 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.8 mt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.299 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 13.0 ptt180 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.289 -0.263 . . . . 0.0 110.289 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.481 ' CB ' HG13 ' A' ' 5' ' ' ILE . 1.1 pt20 -149.43 48.11 0.96 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.586 1.179 . . . . 0.0 110.317 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.651 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -99.67 5.04 10.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.405 1.065 . . . . 0.0 109.251 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.574 ' HA ' ' CZ2' ' A' ' 6' ' ' TRP . 5.1 mtpt -141.1 18.72 2.27 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.557 1.16 . . . . 0.0 109.29 -179.938 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.528 HG21 ' O ' ' A' ' 8' ' ' GLN . 3.7 mm -86.03 -80.32 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.574 ' CZ2' ' HA ' ' A' ' 4' ' ' LYS . 3.3 m-90 73.74 -60.3 0.53 Allowed 'General case' 0 C--N 1.324 -0.519 0 N-CA-C 107.967 -1.123 . . . . 0.0 107.967 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -87.27 36.49 0.74 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 1.103 . . . . 0.0 110.934 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.528 ' O ' HG21 ' A' ' 5' ' ' ILE . 0.2 OUTLIER 176.13 38.5 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.475 1.109 . . . . 0.0 110.307 179.964 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.495 ' C ' HD22 ' A' ' 9' ' ' ASN . 0.4 OUTLIER -122.44 106.65 11.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.241 -179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.454 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 176.84 -34.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 0.0 110.315 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.454 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -60.1 -14.31 16.25 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.501 1.125 . . . . 0.0 110.262 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -76.42 -2.88 34.14 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.469 1.106 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 177.08 71.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.319 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 39.0 p90 -77.12 56.88 1.32 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.522 1.139 . . . . 0.0 107.988 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.564 ' HB3' ' CZ ' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -129.65 21.45 5.52 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.333 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 19.4 mmtt -79.38 57.23 2.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.253 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.482 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -175.68 -37.77 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.459 1.099 . . . . 0.0 110.268 179.911 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.551 HG13 ' N ' ' A' ' 19' ' ' PHE . 7.6 p -60.21 -53.68 45.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.564 ' CZ ' ' HB3' ' A' ' 15' ' ' LYS . 14.2 m-85 -53.63 -22.12 8.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 110.982 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.482 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 63.6 t-20 -40.64 -73.12 0.05 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.43 1.081 . . . . 0.0 109.295 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.499 ' HA ' ' CA ' ' A' ' 27' ' ' GLN . 0.4 OUTLIER -94.9 24.29 4.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.482 1.114 . . . . 0.0 109.286 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 43.51 26.85 0.12 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.449 1.093 . . . . 0.0 109.358 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.44 ' N ' ' C ' ' A' ' 21' ' ' ASP . 0.5 OUTLIER 69.04 46.52 0.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.456 1.098 . . . . 0.0 110.344 -179.916 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.454 ' O ' HG12 ' A' ' 25' ' ' ILE . 0.9 OUTLIER -125.6 -79.84 0.61 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.392 1.057 . . . . 0.0 109.356 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.808 HG22 HD12 ' A' ' 26' ' ' ILE . 1.0 OUTLIER -161.04 -64.74 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.468 1.105 . . . . 0.0 109.311 179.975 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.808 HD12 HG22 ' A' ' 25' ' ' ILE . 3.8 mt -136.58 41.76 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.417 1.073 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.5 ' O ' ' CD ' ' A' ' 28' ' ' ARG . 46.7 tt0 66.13 6.57 4.23 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.444 1.09 . . . . 0.0 110.267 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.636 ' HA ' HD22 ' A' ' 31' ' ' LEU . 0.0 OUTLIER 72.46 50.93 0.18 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.334 -179.92 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.64 ' HG2' HG22 ' A' ' 26' ' ' ILE . 3.4 ptt? -136.03 -42.58 0.65 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 111.016 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.672 ' HB3' HG21 ' A' ' 26' ' ' ILE . 5.4 t60 -112.29 10.19 20.0 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.132 . . . . 0.0 109.568 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.636 HD22 ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -58.54 -157.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.113 . . . . 0.0 109.342 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.4 ' N ' ' HG ' ' A' ' 31' ' ' LEU . 0.4 OUTLIER 176.11 59.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.503 1.127 . . . . 0.0 110.296 -179.93 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.507 ' O ' ' CD1' ' A' ' 36' ' ' LEU . 1.9 mp0 -101.82 53.8 0.81 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.135 . . . . 0.0 110.302 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 -66.62 -7.53 21.1 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 110.99 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -56.68 -23.75 44.01 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.518 1.136 . . . . 0.0 110.3 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.895 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER -119.71 -9.83 9.68 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.492 1.12 . . . . 0.0 109.355 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.45 ' N ' HD13 ' A' ' 36' ' ' LEU . 4.2 pp . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.454 ' HB3' ' CD1' ' A' ' 5' ' ' ILE . 4.9 mt-30 -125.23 51.76 1.66 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.454 1.096 . . . . 0.0 110.362 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.627 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.72 1.55 9.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.464 1.102 . . . . 0.0 109.335 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.573 ' HG3' ' CH2' ' A' ' 6' ' ' TRP . 0.9 OUTLIER -93.91 6.57 48.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 109.306 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.57 HG22 ' O ' ' A' ' 8' ' ' GLN . 7.0 mt -102.71 47.59 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.575 1.172 . . . . 0.0 109.297 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.573 ' CH2' ' HG3' ' A' ' 4' ' ' LYS . 1.0 OUTLIER -57.89 -44.56 86.81 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.474 1.109 . . . . 0.0 108.022 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.41 ' O ' ' CG ' ' A' ' 12' ' ' MET . 3.7 t80 -63.95 -10.38 20.92 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.092 . . . . 0.0 111.011 179.924 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.57 ' O ' HG22 ' A' ' 5' ' ' ILE . 4.1 tt0 -154.92 66.05 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 110.277 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.452 ' ND2' ' O ' ' A' ' 5' ' ' ILE . 0.3 OUTLIER -111.49 -79.48 0.58 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.531 1.144 . . . . 0.0 109.268 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.558 ' HA ' ' CZ3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -146.19 5.9 0.98 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 110.306 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.406 ' HD2' HG23 ' A' ' 18' ' ' VAL . 38.1 ttp180 -114.91 -4.48 12.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.478 1.111 . . . . 0.0 110.298 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.41 ' CG ' ' O ' ' A' ' 7' ' ' PHE . 9.5 tpt -89.3 17.74 5.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 111.001 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -166.33 -59.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.1 . . . . 0.0 109.305 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.558 ' CZ3' ' HA ' ' A' ' 10' ' ' ARG . 2.1 m-90 -80.57 60.61 3.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 107.939 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.45 ' HB2' HG12 ' A' ' 18' ' ' VAL . 0.0 OUTLIER -37.56 96.74 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 0.0 109.309 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 0.0 OUTLIER -86.05 44.56 1.14 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.322 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.542 ' CB ' ' O ' ' A' ' 16' ' ' LYS . 2.3 mtt180 88.4 30.1 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 110.274 179.934 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.567 HG13 ' N ' ' A' ' 19' ' ' PHE . 14.6 p -62.61 -55.33 24.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.567 ' N ' HG13 ' A' ' 18' ' ' VAL . 9.6 m-85 -55.88 -18.1 8.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.135 . . . . 0.0 111.05 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.44 ' O ' ' N ' ' A' ' 27' ' ' GLN . 4.7 t-20 -85.8 -50.91 6.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.105 . . . . 0.0 109.245 -179.931 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 23' ' ' ARG . 1.2 m-20 -89.25 23.09 2.6 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.494 1.121 . . . . 0.0 109.299 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.484 ' O ' ' CB ' ' A' ' 23' ' ' ARG . . . -37.54 -32.56 0.05 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.136 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.484 ' CB ' ' O ' ' A' ' 22' ' ' ALA . 0.0 OUTLIER 159.69 45.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.426 1.079 . . . . 0.0 110.332 180.0 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.952 ' CG ' HD13 ' A' ' 31' ' ' LEU . 11.7 m-20 -153.32 -67.17 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.987 ' O ' HD12 ' A' ' 26' ' ' ILE . 0.1 OUTLIER 161.69 -43.02 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.52 1.137 . . . . 0.0 109.307 -179.909 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.987 HD12 ' O ' ' A' ' 25' ' ' ILE . 1.1 mp -138.41 17.41 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.414 1.071 . . . . 0.0 109.287 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.44 ' N ' ' O ' ' A' ' 20' ' ' ASN . 36.6 tt0 65.8 5.48 3.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.438 1.086 . . . . 0.0 110.289 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.638 ' C ' ' H ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER 166.17 41.64 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.588 1.18 . . . . 0.0 110.255 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.552 ' O ' ' CB ' ' A' ' 30' ' ' HIS . 0.0 OUTLIER -66.36 21.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.428 1.08 . . . . 0.0 111.031 179.958 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.638 ' H ' ' C ' ' A' ' 28' ' ' ARG . 8.3 t60 92.6 40.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 0.0 109.561 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.952 HD13 ' CG ' ' A' ' 24' ' ' ASP . 0.3 OUTLIER -85.71 -103.69 0.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.589 1.181 . . . . 0.0 109.267 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.668 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 8.7 tpp180 98.69 9.99 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.107 . . . . 0.0 110.307 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.589 ' CD ' ' N ' ' A' ' 33' ' ' GLN . 0.0 OUTLIER -172.73 92.4 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.302 -179.953 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.562 ' O ' ' CG ' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -84.74 44.34 1.05 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.452 1.095 . . . . 0.0 111.033 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 37' ' ' LEU . 1.6 tt0 -57.04 -160.77 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.467 1.105 . . . . 0.0 110.329 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.447 ' C ' ' O ' ' A' ' 35' ' ' GLU . 1.2 pp -36.83 -33.81 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.422 1.076 . . . . 0.0 109.283 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.455 ' N ' ' O ' ' A' ' 35' ' ' GLU . 1.1 mt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 109.28 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.414 ' HD3' ' NH2' ' A' ' 10' ' ' ARG . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.308 -0.256 . . . . 0.0 110.308 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.712 ' C ' HD13 ' A' ' 3' ' ' ILE . 3.4 pt20 -102.0 69.34 1.17 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.446 1.091 . . . . 0.0 110.326 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.964 ' N ' HD13 ' A' ' 3' ' ' ILE . 0.4 OUTLIER -86.57 19.86 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.46 1.1 . . . . 0.0 109.29 -179.961 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.554 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 1.4 ttpt 87.68 3.52 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.427 1.079 . . . . 0.0 109.274 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.555 ' O ' ' N ' ' A' ' 8' ' ' GLN . 1.4 mm -108.17 7.24 9.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.091 . . . . 0.0 109.328 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.554 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER -34.73 -54.59 0.56 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.566 1.166 . . . . 0.0 108.043 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -41.85 -46.42 3.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 110.99 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.555 ' N ' ' O ' ' A' ' 5' ' ' ILE . 29.6 tt0 -115.47 28.92 8.35 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 110.3 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.608 ' CB ' ' HD3' ' A' ' 10' ' ' ARG . 1.2 t-20 -31.15 -70.39 0.06 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.316 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.608 ' HD3' ' CB ' ' A' ' 9' ' ' ASN . 0.0 OUTLIER 171.74 -25.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 0.0 110.322 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.466 ' HG2' ' CB ' ' A' ' 15' ' ' LYS . 31.5 ttp180 -80.17 7.8 8.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.432 1.082 . . . . 0.0 110.281 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -88.51 28.83 1.06 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.574 1.171 . . . . 0.0 110.982 -179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.2 tmtm? -152.31 -72.91 0.15 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.498 1.124 . . . . 0.0 109.424 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.463 ' HA ' ' CD2' ' A' ' 19' ' ' PHE . 1.9 m-90 -77.0 58.14 1.46 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 108.019 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.466 ' CB ' ' HG2' ' A' ' 11' ' ' ARG . 0.9 OUTLIER -175.44 45.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 -179.936 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.473 ' CB ' ' HD3' ' A' ' 17' ' ' ARG . 8.8 mttp -87.65 -35.33 18.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.312 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.473 ' HD3' ' CB ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER 173.75 -32.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.314 179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.449 ' N ' ' HG2' ' A' ' 17' ' ' ARG . 45.7 t -83.35 -64.27 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.105 . . . . 0.0 109.271 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.463 ' CD2' ' HA ' ' A' ' 14' ' ' TRP . 35.2 m-85 -49.78 -19.67 0.7 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 110.999 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.509 ' C ' ' H ' ' A' ' 22' ' ' ALA . 7.2 t-20 -75.73 -55.14 5.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.434 1.084 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.51 34.04 0.17 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.263 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.509 ' H ' ' C ' ' A' ' 20' ' ' ASN . . . -54.68 -30.52 55.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.507 1.129 . . . . 0.0 109.335 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.605 ' O ' ' CB ' ' A' ' 24' ' ' ASP . 2.5 mmm180 -145.07 24.42 1.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 110.31 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.638 ' O ' HD13 ' A' ' 25' ' ' ILE . 2.0 m-20 145.96 -72.82 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.258 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.638 HD13 ' O ' ' A' ' 24' ' ' ASP . 35.7 mm -144.45 -44.46 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.548 1.155 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.748 HG22 ' HG2' ' A' ' 29' ' ' MET . 2.7 mp -136.04 50.81 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.384 1.053 . . . . 0.0 109.363 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.437 ' HG3' ' CG ' ' A' ' 23' ' ' ARG . 20.0 tt0 55.57 14.14 1.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 110.285 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.829 ' HA ' HD22 ' A' ' 31' ' ' LEU . 0.2 OUTLIER 65.16 46.39 2.73 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.561 1.163 . . . . 0.0 110.299 -179.915 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.748 ' HG2' HG22 ' A' ' 26' ' ' ILE . 3.3 ptt? -127.1 -39.34 1.93 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.51 1.131 . . . . 0.0 111.036 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.452 ' N ' ' CG ' ' A' ' 29' ' ' MET . 0.7 OUTLIER -125.32 13.39 8.25 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.484 1.115 . . . . 0.0 109.583 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.829 HD22 ' HA ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -57.8 -159.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.491 ' HG2' ' CE2' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -171.15 -47.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.566 1.166 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 49.42 72.17 0.33 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.353 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.491 ' CE2' ' HG2' ' A' ' 32' ' ' ARG . 9.3 m-85 -75.27 51.42 0.55 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 111.008 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.665 ' OE1' HD12 ' A' ' 36' ' ' LEU . 2.0 tt0 -57.17 -160.6 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.544 1.153 . . . . 0.0 110.358 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.759 ' C ' HD22 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -41.11 -28.68 0.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.118 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.696 ' H ' HD13 ' A' ' 36' ' ' LEU . 1.5 mt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.7 mpp_? . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.36 -0.237 . . . . 0.0 110.36 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 34.2 mt-30 -144.53 50.28 1.29 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.491 1.12 . . . . 0.0 110.263 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.627 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -93.01 0.63 9.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.263 -179.972 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.595 ' O ' ' C ' ' A' ' 5' ' ' ILE . 0.9 OUTLIER 69.32 13.8 8.5 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.348 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.835 HG22 ' O ' ' A' ' 5' ' ' ILE . 62.0 mt 23.35 46.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.593 ' N ' ' O ' ' A' ' 4' ' ' LYS . 0.0 OUTLIER 51.71 -81.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 108.013 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.666 ' N ' ' O ' ' A' ' 5' ' ' ILE . 41.0 m-85 -51.92 -15.95 0.63 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.142 . . . . 0.0 111.029 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 4' ' ' LYS . 1.9 tt0 -98.89 11.05 40.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.081 . . . . 0.0 110.312 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.555 ' HB2' ' O ' ' A' ' 6' ' ' TRP . 0.8 OUTLIER -90.64 39.52 0.98 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.298 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.507 ' O ' ' N ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -165.92 -38.44 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.433 1.083 . . . . 0.0 110.286 -179.936 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.483 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 32.2 ttt180 66.12 -55.72 0.38 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 110.31 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.507 ' N ' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -54.4 -8.19 0.2 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.109 . . . . 0.0 110.988 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.472 ' H ' ' C ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -163.09 71.08 0.26 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.1 . . . . 0.0 109.315 -179.982 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.497 ' CD1' ' O ' ' A' ' 14' ' ' TRP . 27.5 p90 -71.02 57.8 0.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -48.89 104.62 0.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.563 1.164 . . . . 0.0 109.314 179.919 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 0.7 OUTLIER 163.5 -31.4 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 109.298 -179.967 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.436 ' HB2' ' CD1' ' A' ' 14' ' ' TRP . 6.0 mmt-85 -130.92 4.38 4.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.148 . . . . 0.0 110.358 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.531 HG13 ' N ' ' A' ' 19' ' ' PHE . 10.6 p -59.8 -54.92 27.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.627 1.204 . . . . 0.0 109.37 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.531 ' N ' HG13 ' A' ' 18' ' ' VAL . 33.5 m-85 -50.13 -21.14 1.18 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 111.042 179.893 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.521 ' O ' ' N ' ' A' ' 27' ' ' GLN . 3.7 t-20 -87.5 -44.81 11.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.436 1.085 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.456 ' O ' ' C ' ' A' ' 22' ' ' ALA . 0.5 OUTLIER -86.83 23.29 1.75 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 23' ' ' ARG . . . -36.52 -34.17 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.234 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.459 ' CB ' ' O ' ' A' ' 22' ' ' ALA . 1.0 OUTLIER 161.33 45.95 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.498 1.123 . . . . 0.0 110.311 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.681 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.1 OUTLIER -158.84 -71.63 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 1.11 . . . . 0.0 109.364 179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.773 ' CG2' HD12 ' A' ' 26' ' ' ILE . 1.0 OUTLIER 167.07 -40.72 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.507 1.129 . . . . 0.0 109.303 179.986 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.773 HD12 ' CG2' ' A' ' 25' ' ' ILE . 4.0 mt -136.08 26.0 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.585 1.178 . . . . 0.0 109.282 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.521 ' N ' ' O ' ' A' ' 20' ' ' ASN . 44.7 tt0 66.11 4.99 3.32 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.272 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.477 ' O ' ' N ' ' A' ' 30' ' ' HIS . 4.7 ppt_? 170.54 36.01 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 0.0 110.277 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.588 ' HB3' HG22 ' A' ' 25' ' ' ILE . 8.2 ptt? -37.4 -29.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.549 1.156 . . . . 0.0 111.012 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.477 ' N ' ' O ' ' A' ' 28' ' ' ARG . 0.2 OUTLIER -174.08 33.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.451 1.095 . . . . 0.0 109.615 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.478 ' O ' ' CB ' ' A' ' 32' ' ' ARG . 7.2 mt -99.49 -167.4 1.46 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.439 1.087 . . . . 0.0 109.326 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.478 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 82.64 28.46 0.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 110.24 179.967 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.579 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -100.97 52.66 0.85 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.138 . . . . 0.0 110.295 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 5.6 p90 -66.5 -10.32 43.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.482 1.114 . . . . 0.0 110.948 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.647 ' O ' HD23 ' A' ' 36' ' ' LEU . 0.0 OUTLIER -77.05 157.4 31.15 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.461 1.101 . . . . 0.0 110.272 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.647 HD23 ' O ' ' A' ' 35' ' ' GLU . 0.2 OUTLIER 82.36 -38.4 0.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.313 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.488 ' N ' ' HG ' ' A' ' 36' ' ' LEU . 2.2 mt . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.313 -0.255 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.556 ' OE1' HD11 ' A' ' 5' ' ' ILE . 30.2 mt-30 -123.4 67.66 1.0 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.549 1.156 . . . . 0.0 110.319 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.647 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.0 3.78 8.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 0.0 109.341 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.19 7.87 42.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.604 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 12.7 mt -92.92 -9.84 9.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.301 -179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.604 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 13.7 m95 -127.22 -44.63 1.57 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 108.003 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 5.5 t80 -86.51 23.52 1.61 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 111.071 179.939 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -158.17 26.16 0.25 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.103 . . . . 0.0 110.286 -179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -127.75 109.52 11.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.352 179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.456 ' CZ ' ' HB2' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 174.04 -30.1 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.456 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 0.6 OUTLIER -81.17 47.14 0.98 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 110.28 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -121.43 0.89 10.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.947 -179.929 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.35 -56.99 0.8 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 109.292 -179.909 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -95.0 47.94 1.16 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 107.99 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.444 ' HB3' ' CG ' ' A' ' 11' ' ' ARG . 12.7 pttt -108.11 -20.87 13.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.345 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.658 ' HB3' HG23 ' A' ' 18' ' ' VAL . 0.2 OUTLIER -65.08 -26.03 68.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.464 1.102 . . . . 0.0 109.318 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 75.54 25.69 1.2 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 110.333 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.658 HG23 ' HB3' ' A' ' 16' ' ' LYS . 73.4 t -82.3 -57.0 5.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.405 ' HA ' ' HB2' ' A' ' 22' ' ' ALA . 19.8 m-85 -50.39 -20.59 1.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.573 1.171 . . . . 0.0 110.956 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 12.2 t-20 -77.07 -55.41 5.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.12 . . . . 0.0 109.343 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 11.5 m-20 -94.36 24.75 4.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.596 1.185 . . . . 0.0 109.336 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.468 ' CB ' ' HB3' ' A' ' 29' ' ' MET . . . -68.02 -29.2 68.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.535 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.0 OUTLIER -98.17 88.17 4.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.361 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.648 ' HB3' HD12 ' A' ' 25' ' ' ILE . 0.2 OUTLIER -175.77 -62.91 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.331 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.648 HD12 ' HB3' ' A' ' 24' ' ' ASP . 4.1 mp -143.45 -0.65 0.33 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.555 1.16 . . . . 0.0 109.312 179.939 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.695 HG22 ' O ' ' A' ' 26' ' ' ILE . 30.3 mm -84.67 22.92 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.561 ' CB ' ' O ' ' A' ' 26' ' ' ILE . 34.5 tt0 91.72 7.84 0.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.561 1.163 . . . . 0.0 110.277 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.516 ' O ' ' N ' ' A' ' 31' ' ' LEU . 1.7 mtt85 76.38 40.78 0.22 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.534 1.146 . . . . 0.0 110.24 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.504 ' CG ' ' O ' ' A' ' 28' ' ' ARG . 3.8 ptp 42.54 26.54 0.07 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.556 1.16 . . . . 0.0 111.008 179.921 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.41 ' N ' ' C ' ' A' ' 28' ' ' ARG . 12.0 t60 78.72 41.62 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 109.625 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.516 ' N ' ' O ' ' A' ' 28' ' ' ARG . 4.0 mt -84.28 -166.12 1.35 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.286 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.26 -50.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 1.136 . . . . 0.0 110.31 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 67.36 55.39 0.66 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.308 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 7.0 m-85 -63.05 -11.36 18.95 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 0.0 111.087 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.522 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -75.69 163.49 27.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.544 1.152 . . . . 0.0 110.323 179.936 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 1.036 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.05 -38.39 0.38 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.085 . . . . 0.0 109.315 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.738 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 0.0 109.318 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.8 ptp180 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 110.345 -0.242 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.413 ' HB2' HD11 ' A' ' 5' ' ' ILE . 9.0 pt20 -148.86 49.43 0.99 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.458 1.099 . . . . 0.0 110.283 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.656 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -98.39 3.97 10.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.243 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.482 ' O ' ' CB ' ' A' ' 8' ' ' GLN . 11.3 mmtt -105.3 14.68 28.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.442 1.089 . . . . 0.0 109.328 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.446 ' HB ' ' CE3' ' A' ' 6' ' ' TRP . 83.6 mt -60.05 -91.01 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.446 ' CE3' ' HB ' ' A' ' 5' ' ' ILE . 0.1 OUTLIER -78.9 -12.26 60.03 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 107.986 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.441 ' C ' ' NH2' ' A' ' 10' ' ' ARG . 0.2 OUTLIER -83.32 4.93 25.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 111.043 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.482 ' CB ' ' O ' ' A' ' 4' ' ' LYS . 0.9 OUTLIER -136.42 22.76 3.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 110.281 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.546 ' N ' ' HE ' ' A' ' 10' ' ' ARG . 0.5 OUTLIER -91.19 44.8 1.21 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.274 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.546 ' HE ' ' N ' ' A' ' 9' ' ' ASN . 0.0 OUTLIER -137.36 3.47 2.59 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.491 1.119 . . . . 0.0 110.28 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.454 ' HD3' ' N ' ' A' ' 12' ' ' MET . 0.0 OUTLIER -96.32 -4.27 42.41 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.502 1.126 . . . . 0.0 110.312 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.454 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 2.8 ttt -73.27 -1.27 17.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.118 . . . . 0.0 110.955 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.05 -44.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 179.931 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.405 ' C ' ' O ' ' A' ' 10' ' ' ARG . 0.4 OUTLIER -92.34 55.81 2.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.516 1.135 . . . . 0.0 108.036 179.941 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 26.5 mtmm -58.97 -86.3 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.141 . . . . 0.0 109.343 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 74.51 -56.55 0.63 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.605 1.191 . . . . 0.0 109.324 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.682 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 2.1 mpt_? -82.57 -41.77 19.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.507 1.129 . . . . 0.0 110.269 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.679 ' O ' ' N ' ' A' ' 20' ' ' ASN . 3.9 p 32.54 81.91 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.318 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.493 ' C ' ' O ' ' A' ' 18' ' ' VAL . 54.3 m-85 30.21 30.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.431 1.082 . . . . 0.0 111.0 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.682 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.1 t-20 -107.61 -50.03 3.14 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.471 ' HB2' ' CG ' ' A' ' 17' ' ' ARG . 1.4 m-20 -89.83 -37.51 14.42 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 109.291 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -67.07 -15.96 64.04 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.494 1.121 . . . . 0.0 109.321 -179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.474 ' O ' ' CG ' ' A' ' 23' ' ' ARG . 0.5 OUTLIER -93.29 50.49 1.51 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 110.319 179.941 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.772 ' O ' HD13 ' A' ' 25' ' ' ILE . 2.8 m-20 -136.05 -78.66 0.42 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.037 ' O ' HD13 ' A' ' 26' ' ' ILE . 20.5 mm -147.93 -62.93 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 109.242 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.037 HD13 ' O ' ' A' ' 25' ' ' ILE . 5.6 mm -138.77 48.98 0.31 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 109.347 -179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.528 ' O ' ' CB ' ' A' ' 28' ' ' ARG . 1.1 tm0? 59.42 10.51 1.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.472 1.108 . . . . 0.0 110.28 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.716 HH21 ' CG ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER 85.83 30.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 0.0 110.305 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.412 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 15.0 ptt? 37.78 29.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.517 1.136 . . . . 0.0 110.955 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.478 ' N ' ' O ' ' A' ' 28' ' ' ARG . 17.1 t60 74.32 49.73 0.11 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.539 1.15 . . . . 0.0 109.588 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.695 HD22 HE22 ' A' ' 33' ' ' GLN . 5.7 mt -94.91 -167.78 1.7 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.242 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.6 tmm_? -177.18 77.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.409 1.068 . . . . 0.0 110.267 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.695 HE22 HD22 ' A' ' 31' ' ' LEU . 0.3 OUTLIER -112.72 43.69 1.62 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 110.341 179.935 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.7 ' HA ' HD12 ' A' ' 37' ' ' LEU . 3.2 m-85 -76.07 49.56 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 110.992 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.453 ' C ' ' N ' ' A' ' 37' ' ' LEU . 0.5 OUTLIER -59.19 -152.17 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.812 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -42.48 -27.2 0.14 Allowed 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.998 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.812 ' N ' HD22 ' A' ' 36' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.504 ' O ' HD12 ' A' ' 3' ' ' ILE . 7.8 mmt85 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.501 ' CG ' ' O ' ' A' ' 2' ' ' GLN . 2.2 pt20 -81.91 47.85 1.15 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.47 1.106 . . . . 0.0 110.246 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.698 HG22 ' ND2' ' A' ' 9' ' ' ASN . 0.1 OUTLIER -89.68 3.31 6.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.144 . . . . 0.0 109.357 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -95.15 9.64 38.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.501 ' O ' ' N ' ' A' ' 7' ' ' PHE . 21.6 mt -76.72 0.33 2.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.494 1.121 . . . . 0.0 109.269 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.489 ' CD1' ' O ' ' A' ' 5' ' ' ILE . 0.2 OUTLIER 61.82 -80.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 179.955 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.501 ' N ' ' O ' ' A' ' 5' ' ' ILE . 64.6 m-85 -56.02 -16.41 4.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.107 . . . . 0.0 111.011 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.491 ' CB ' ' HB ' ' A' ' 5' ' ' ILE . 0.0 OUTLIER -110.64 25.49 11.72 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 110.209 -179.903 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.698 ' ND2' HG22 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -103.1 106.48 17.01 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.558 ' HD3' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -171.24 -39.07 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.43 1.081 . . . . 0.0 110.284 179.961 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.2 -21.58 1.39 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.106 . . . . 0.0 110.311 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.415 ' HG2' ' ND2' ' A' ' 9' ' ' ASN . 2.5 ptp -77.76 3.92 12.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 111.009 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -131.29 25.03 4.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 0.0 109.287 179.921 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.662 ' C ' ' CE3' ' A' ' 14' ' ' TRP . 0.0 OUTLIER -86.34 51.2 2.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 108.016 179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.569 ' HB2' ' CZ3' ' A' ' 14' ' ' TRP . 9.4 mttp -171.49 40.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.391 1.057 . . . . 0.0 109.306 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.401 ' HG3' ' N ' ' A' ' 17' ' ' ARG . 0.0 OUTLIER -92.27 -34.63 14.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.143 . . . . 0.0 109.232 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.682 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 2.8 mtt-85 -97.47 -54.98 2.97 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 110.328 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.679 ' O ' ' N ' ' A' ' 20' ' ' ASN . 1.8 p 33.96 82.46 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 109.226 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.49 ' C ' ' O ' ' A' ' 18' ' ' VAL . 48.0 m-85 30.54 29.61 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.114 . . . . 0.0 110.976 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.682 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 13.0 t-20 -109.06 -55.74 2.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.313 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.405 ' CB ' ' HD3' ' A' ' 17' ' ' ARG . 3.0 m-20 -59.2 -48.3 82.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.15 -17.72 29.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 109.231 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -93.36 55.66 2.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.852 ' O ' HD13 ' A' ' 25' ' ' ILE . 0.6 OUTLIER -141.98 -74.88 0.3 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.966 HG22 HD12 ' A' ' 26' ' ' ILE . 8.0 mm -143.6 -53.47 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.095 . . . . 0.0 109.256 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.966 HD12 HG22 ' A' ' 25' ' ' ILE . 3.8 mp -154.15 36.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.447 1.092 . . . . 0.0 109.301 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.436 ' NE2' ' HE ' ' A' ' 17' ' ' ARG . 36.9 tt0 65.96 1.95 2.06 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.589 1.181 . . . . 0.0 110.26 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.452 ' O ' ' N ' ' A' ' 30' ' ' HIS . 3.2 mtt180 -135.48 -32.92 0.9 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.43 1.081 . . . . 0.0 110.225 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . . . . . . . . . 6.2 ptt? 38.32 29.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.523 1.139 . . . . 0.0 111.017 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.452 ' N ' ' O ' ' A' ' 28' ' ' ARG . 19.1 t60 65.87 59.87 0.71 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.657 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mt -80.0 -166.93 1.12 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 -179.938 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 18.3 mmm-85 -99.56 -64.08 1.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.103 . . . . 0.0 110.287 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.3 tp-100 40.34 57.9 2.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 110.321 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.603 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -86.73 40.97 0.93 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 110.977 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.461 ' OE1' HD12 ' A' ' 36' ' ' LEU . 1.0 OUTLIER -57.23 -160.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.286 -179.957 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.934 HD13 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -40.63 -29.01 0.08 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.934 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.5 mt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 109.288 -179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.782 ' H2 ' HD11 ' A' ' 3' ' ' ILE . 8.3 ttt85 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.48 ' HA ' ' CG1' ' A' ' 5' ' ' ILE . 7.1 mt-30 55.06 49.15 18.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.547 1.155 . . . . 0.0 110.332 -179.97 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.782 HD11 ' H2 ' ' A' ' 1' ' ' ARG . 0.1 OUTLIER -102.28 7.43 9.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.556 1.16 . . . . 0.0 109.337 179.958 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -144.98 22.8 1.56 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.459 1.099 . . . . 0.0 109.353 179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.501 HG22 ' O ' ' A' ' 5' ' ' ILE . 3.3 mm -88.41 11.6 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.96 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.466 ' CD1' ' C ' ' A' ' 5' ' ' ILE . 0.5 OUTLIER 64.05 -77.62 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.133 . . . . 0.0 107.967 179.939 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.499 ' N ' ' O ' ' A' ' 5' ' ' ILE . 3.6 m-85 -59.44 -12.77 6.69 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.421 1.076 . . . . 0.0 110.945 -179.945 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.591 ' HA ' HH21 ' A' ' 10' ' ' ARG . 0.3 OUTLIER -108.98 23.16 14.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 0.0 110.277 -179.972 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.422 ' ND2' ' O ' ' A' ' 3' ' ' ILE . 0.3 OUTLIER -109.93 66.77 0.63 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 109.335 179.975 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.591 HH21 ' HA ' ' A' ' 8' ' ' GLN . 0.0 OUTLIER -176.39 -33.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.957 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.481 ' HB2' ' CZ ' ' A' ' 10' ' ' ARG . 14.2 ttm180 -80.47 49.4 1.15 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 110.242 -179.957 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -128.58 2.22 5.55 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.135 . . . . 0.0 111.001 179.92 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.427 ' C ' ' N ' ' A' ' 15' ' ' LYS . 0.0 OUTLIER 178.85 46.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 109.266 179.972 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.447 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.7 OUTLIER 52.46 19.85 1.28 Allowed 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 179.979 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.5 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 11.5 ttmt -42.64 105.86 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.549 1.155 . . . . 0.0 109.296 179.963 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.5 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 1.9 tttt 164.14 -30.24 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.546 1.154 . . . . 0.0 109.32 -179.974 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.521 ' O ' ' C ' ' A' ' 18' ' ' VAL . 0.0 OUTLIER -122.12 -39.44 2.59 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.541 1.151 . . . . 0.0 110.373 179.921 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.618 ' O ' ' N ' ' A' ' 20' ' ' ASN . 2.2 p -29.66 95.67 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.349 -179.99 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.515 ' N ' ' O ' ' A' ' 17' ' ' ARG . 33.7 m-85 34.2 27.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 0.0 111.005 -179.932 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.618 ' N ' ' O ' ' A' ' 18' ' ' VAL . 9.8 t-20 -96.7 -51.91 4.12 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.465 ' N ' ' OD2' ' A' ' 21' ' ' ASP . 7.4 p-10 -52.03 -56.83 11.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.535 1.147 . . . . 0.0 109.299 -179.931 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.99 -19.62 7.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 -179.982 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.4 mtt-85 -93.75 50.87 1.49 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.1 . . . . 0.0 110.268 179.954 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.34 -75.58 0.49 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.446 1.092 . . . . 0.0 109.307 179.951 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 1.063 ' O ' HD12 ' A' ' 26' ' ' ILE . 0.0 OUTLIER -151.6 -50.02 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.439 1.087 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 1.063 HD12 ' O ' ' A' ' 25' ' ' ILE . 1.1 mp -145.45 24.56 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.575 1.172 . . . . 0.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.417 ' HB3' ' O ' ' A' ' 26' ' ' ILE . 2.5 tt0 74.32 13.76 3.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 110.302 179.991 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.583 ' C ' ' CG ' ' A' ' 29' ' ' MET . 0.0 OUTLIER 171.0 -17.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.582 1.176 . . . . 0.0 110.299 179.991 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.583 ' CG ' ' C ' ' A' ' 28' ' ' ARG . 0.0 OUTLIER 74.78 -27.97 0.19 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.995 -179.997 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.524 ' CB ' ' O ' ' A' ' 29' ' ' MET . 1.1 m-70 161.2 -20.74 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.406 1.066 . . . . 0.0 109.614 179.977 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.635 HD23 ' NE2' ' A' ' 33' ' ' GLN . 0.1 OUTLIER -56.1 -165.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 0.0 109.324 179.956 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.404 ' C ' ' NE2' ' A' ' 33' ' ' GLN . 0.2 OUTLIER 170.78 82.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.299 -179.973 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.635 ' NE2' HD23 ' A' ' 31' ' ' LEU . 0.8 OUTLIER -128.79 63.6 1.46 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.137 . . . . 0.0 110.337 -179.992 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 2.9 m-85 -75.15 51.36 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 111.013 -179.997 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.481 ' HB3' HD13 ' A' ' 36' ' ' LEU . 4.5 tt0 -58.95 -158.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.167 . . . . 0.0 110.36 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.796 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -44.59 -26.28 0.35 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.507 1.129 . . . . 0.0 109.272 -179.97 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.796 ' N ' HD22 ' A' ' 36' ' ' LEU . 1.9 mt . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.442 1.089 . . . . 0.0 109.302 179.984 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.426 ' C ' ' CG ' ' A' ' 2' ' ' GLN . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.271 -0.27 . . . . 0.0 110.271 . . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.464 ' HB2' ' CD1' ' A' ' 5' ' ' ILE . 3.9 pt20 40.19 55.71 2.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.424 1.077 . . . . 0.0 110.282 -179.992 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.613 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -94.23 1.82 9.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.595 1.184 . . . . 0.0 109.295 -179.985 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.529 ' HA ' ' CE2' ' A' ' 6' ' ' TRP . 0.0 OUTLIER -94.26 6.54 48.33 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.453 1.096 . . . . 0.0 109.31 179.987 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.517 HG22 ' CB ' ' A' ' 8' ' ' GLN . 11.2 mt -96.55 45.45 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.523 1.139 . . . . 0.0 109.26 -179.956 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.529 ' CE2' ' HA ' ' A' ' 4' ' ' LYS . 1.3 m-90 -53.57 -34.14 57.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.516 1.135 . . . . 0.0 108.015 179.963 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 41.0 t80 -86.8 41.81 0.98 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 -179.96 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.517 ' CB ' HG22 ' A' ' 5' ' ' ILE . 0.6 OUTLIER 169.21 43.0 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.107 . . . . 0.0 110.296 -179.995 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.419 ' N ' ' HD2' ' A' ' 10' ' ' ARG . 0.7 OUTLIER -136.94 95.07 3.05 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 109.223 179.988 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.459 ' HD2' ' N ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -169.5 -36.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.281 179.916 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.431 ' N ' ' HG2' ' A' ' 10' ' ' ARG . 0.1 OUTLIER -64.04 -11.61 30.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.961 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 1.6 ptt? -81.45 7.59 11.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 110.936 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.13 -65.22 0.98 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.128 . . . . 0.0 109.273 -179.958 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.413 ' CZ3' ' O ' ' A' ' 10' ' ' ARG . 0.0 OUTLIER -93.7 42.16 1.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.056 -1.09 . . . . 0.0 108.056 179.955 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.48 ' HG3' HG21 ' A' ' 18' ' ' VAL . 11.7 ttmt -178.05 81.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.335 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.64 -37.79 4.17 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.484 ' O ' ' CB ' ' A' ' 20' ' ' ASN . 0.1 OUTLIER -159.92 26.61 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.615 1.197 . . . . 0.0 110.267 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.533 HG23 ' H ' ' A' ' 19' ' ' PHE . 0.0 OUTLIER -42.82 -68.22 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 179.972 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.533 ' H ' HG23 ' A' ' 18' ' ' VAL . 13.2 m-85 -47.86 -20.86 0.34 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.47 1.107 . . . . 0.0 110.981 179.993 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.484 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 11.4 t-20 -79.2 -54.1 6.31 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -53.37 -44.25 68.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 109.318 -179.921 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.653 ' HB1' ' HB2' ' A' ' 27' ' ' GLN . . . -62.49 -20.72 64.87 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.989 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.444 ' NE ' ' O ' ' A' ' 19' ' ' PHE . 0.0 OUTLIER -91.11 55.79 2.98 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 110.319 179.974 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.935 ' O ' HG23 ' A' ' 25' ' ' ILE . 0.4 OUTLIER -140.27 -77.32 0.32 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.94 HD12 HD13 ' A' ' 26' ' ' ILE . 1.3 pp -178.54 37.31 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.428 1.08 . . . . 0.0 109.33 179.991 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.94 HD13 HD12 ' A' ' 25' ' ' ILE . 0.0 OUTLIER -128.08 -39.82 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.125 . . . . 0.0 109.327 179.962 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.653 ' HB2' ' HB1' ' A' ' 22' ' ' ALA . 1.1 tm0? -44.05 -18.49 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.404 1.065 . . . . 0.0 110.311 -179.973 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.595 ' HB3' HD23 ' A' ' 31' ' ' LEU . 28.2 mtt180 -122.09 5.24 9.81 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.435 1.084 . . . . 0.0 110.274 179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.604 ' N ' ' O ' ' A' ' 26' ' ' ILE . 5.6 ptt? 36.58 32.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.126 . . . . 0.0 111.013 179.911 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.445 ' N ' ' O ' ' A' ' 28' ' ' ARG . 11.5 t60 67.55 55.32 0.63 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.564 1.165 . . . . 0.0 109.581 -179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.646 HD12 ' H ' ' A' ' 32' ' ' ARG . 0.1 OUTLIER -57.87 -159.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.543 1.152 . . . . 0.0 109.293 -179.97 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.646 ' H ' HD12 ' A' ' 31' ' ' LEU . 3.8 tpm_? -53.97 -56.51 17.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.415 1.072 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 60.78 59.16 2.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.442 1.089 . . . . 0.0 110.254 179.942 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . 0.589 ' C ' ' CD1' ' A' ' 34' ' ' TYR . 0.0 OUTLIER -84.54 44.66 1.06 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.523 1.139 . . . . 0.0 111.054 179.957 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.47 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.0 tt0 -57.5 -159.17 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.493 1.12 . . . . 0.0 110.307 179.981 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.809 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -43.88 -26.56 0.27 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.348 179.963 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.809 ' N ' HD22 ' A' ' 36' ' ' LEU . 1.3 mt . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.441 1.088 . . . . 0.0 109.315 179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.2 mpt_? . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.745 ' HB3' HD11 ' A' ' 5' ' ' ILE . 0.8 OUTLIER -130.46 49.98 2.25 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.28 -179.971 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.653 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -98.06 4.41 9.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 109.287 179.97 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.413 ' CB ' ' HB2' ' A' ' 8' ' ' GLN . 27.4 mmtt -122.28 26.93 8.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.287 179.969 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.745 HD11 ' HB3' ' A' ' 2' ' ' GLN . 69.7 mt -67.05 -9.99 10.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.466 1.104 . . . . 0.0 109.251 -179.924 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.605 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 14.4 m95 -127.87 -46.45 1.41 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 108.005 179.973 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . . . . . . . . . 9.0 m-85 -64.45 -9.42 18.34 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.559 1.162 . . . . 0.0 110.989 -179.953 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . 0.819 ' O ' HG11 ' A' ' 18' ' ' VAL . 0.4 OUTLIER -125.27 28.7 6.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.553 1.158 . . . . 0.0 110.274 -179.945 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -129.65 76.69 1.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.515 ' HG2' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -158.34 -41.26 0.06 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 110.301 -179.995 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.596 ' O ' ' N ' ' A' ' 14' ' ' TRP . 0.0 OUTLIER 38.82 75.78 0.07 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.394 1.059 . . . . 0.0 110.286 -179.974 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.659 ' O ' ' CB ' ' A' ' 13' ' ' LYS . 9.4 mmt 49.45 14.88 0.11 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 110.953 179.977 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.659 ' CB ' ' O ' ' A' ' 12' ' ' MET . 0.3 OUTLIER 101.99 -5.16 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.321 -179.981 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.636 ' CE3' ' N ' ' A' ' 14' ' ' TRP . 0.6 OUTLIER -75.84 -34.26 60.07 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 108.029 179.965 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.551 ' O ' ' CB ' ' A' ' 16' ' ' LYS . 17.9 ttpp 36.99 89.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.301 179.965 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.551 ' CB ' ' O ' ' A' ' 15' ' ' LYS . 1.1 tmtt? 159.49 -25.65 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.13 . . . . 0.0 109.269 -179.952 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.448 ' CB ' ' HG3' ' A' ' 11' ' ' ARG . 13.6 mtm-85 -98.98 7.5 45.94 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.555 1.159 . . . . 0.0 110.292 -179.979 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.819 HG11 ' O ' ' A' ' 8' ' ' GLN . 94.3 t -54.96 -59.46 2.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.41 1.069 . . . . 0.0 109.289 -179.99 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.433 ' O ' ' HB3' ' A' ' 22' ' ' ALA . 34.8 m-85 -49.78 -20.56 0.88 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 111.041 -179.974 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.441 ' CB ' ' O ' ' A' ' 17' ' ' ARG . 17.4 t-20 -68.23 -59.88 2.88 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.481 1.113 . . . . 0.0 109.311 179.928 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 2.9 p30 -53.69 -27.78 29.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.425 1.078 . . . . 0.0 109.285 179.994 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.802 ' HB1' ' HG3' ' A' ' 27' ' ' GLN . . . -62.75 -16.93 59.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.588 1.18 . . . . 0.0 109.303 -179.949 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.14 51.42 1.65 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 110.273 -179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.993 ' O ' HG23 ' A' ' 25' ' ' ILE . 0.3 OUTLIER -134.65 -77.75 0.46 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.497 1.123 . . . . 0.0 109.385 179.974 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.993 HG23 ' O ' ' A' ' 24' ' ' ASP . 0.7 OUTLIER 177.62 39.5 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.127 . . . . 0.0 109.287 179.989 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.586 ' O ' ' N ' ' A' ' 29' ' ' MET . 1.4 pp -130.87 -37.33 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.802 ' HG3' ' HB1' ' A' ' 22' ' ' ALA . 3.0 tt0 -45.27 -17.69 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.619 1.199 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.694 ' O ' HD12 ' A' ' 31' ' ' LEU . 0.0 OUTLIER -121.29 3.68 10.31 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 110.333 179.974 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.586 ' N ' ' O ' ' A' ' 26' ' ' ILE . 2.7 ptp 33.32 63.6 0.34 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 111.003 -179.968 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.417 ' C ' ' O ' ' A' ' 29' ' ' MET . 1.0 OUTLIER 38.8 48.22 1.32 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 0.0 109.675 -179.891 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.749 HD23 HE22 ' A' ' 33' ' ' GLN . 0.3 OUTLIER -66.82 -168.25 0.06 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 0.0 109.352 179.968 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.491 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.0 OUTLIER 82.97 -7.43 1.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.374 -179.965 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.749 HE22 HD23 ' A' ' 31' ' ' LEU . 3.2 mp0 38.97 71.43 0.17 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.097 . . . . 0.0 110.33 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 4.0 p90 -65.59 -9.4 26.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.44 1.087 . . . . 0.0 111.0 -179.926 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.535 ' C ' ' H ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -76.41 163.33 27.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.55 1.156 . . . . 0.0 110.37 179.916 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 1.022 HD22 ' O ' ' A' ' 36' ' ' LEU . 0.0 OUTLIER 75.14 -38.52 0.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.455 1.097 . . . . 0.0 109.278 -179.949 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.727 ' N ' HD13 ' A' ' 36' ' ' LEU . 1.7 mt . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.433 1.083 . . . . 0.0 109.233 -179.93 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.465 ' O ' ' CB ' ' A' ' 2' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 110.306 -0.257 . . . . 0.0 110.306 . . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . 0.465 ' CB ' ' O ' ' A' ' 1' ' ' ARG . 0.2 OUTLIER 163.8 48.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.314 179.958 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.618 ' H ' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -95.36 -2.56 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.426 1.079 . . . . 0.0 109.282 -180.0 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.8 mttt -160.01 24.92 0.17 Allowed 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.485 1.116 . . . . 0.0 109.342 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' ILE . . . . . 0.461 ' O ' ' CE3' ' A' ' 6' ' ' TRP . 8.7 mt -106.15 -20.08 6.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.465 1.103 . . . . 0.0 109.262 -179.952 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.461 ' CE3' ' O ' ' A' ' 5' ' ' ILE . 15.4 m95 -123.69 -45.17 2.06 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.527 1.142 . . . . 0.0 108.043 -179.999 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' PHE . . . . . 0.402 ' O ' ' CD ' ' A' ' 11' ' ' ARG . 1.4 m-85 -75.39 1.17 14.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.931 -179.949 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -138.63 45.74 2.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 110.271 -179.95 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -143.13 -56.98 0.42 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 1.114 . . . . 0.0 109.32 179.991 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -121.67 -5.09 9.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.108 . . . . 0.0 110.287 179.988 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.509 ' HA ' ' CB ' ' A' ' 15' ' ' LYS . 0.1 OUTLIER -93.92 -14.45 25.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.326 179.972 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.26 3.59 5.58 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 0.0 111.038 179.972 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . 0.476 ' HB3' ' CD2' ' A' ' 14' ' ' TRP . 8.7 mttp -90.45 -85.29 0.22 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 109.365 179.926 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' TRP . . . . . 0.476 ' CD2' ' HB3' ' A' ' 13' ' ' LYS . 0.0 OUTLIER -152.36 16.24 0.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.161 . . . . 0.0 107.95 -179.987 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.575 ' O ' HG23 ' A' ' 18' ' ' VAL . 0.4 OUTLIER -55.23 -78.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 109.343 179.98 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER 52.98 20.73 1.77 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.573 1.17 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 73.22 28.07 1.89 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.306 -179.961 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.575 HG23 ' O ' ' A' ' 15' ' ' LYS . 14.4 t -67.78 -59.86 3.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.248 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 20.8 m-85 -50.03 -20.42 0.95 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.134 . . . . 0.0 110.971 -179.942 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 13.0 t-20 -76.78 -55.21 5.7 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . 0.892 ' O ' HD11 ' A' ' 26' ' ' ILE . 2.1 m-20 -51.23 -28.6 11.97 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.451 1.095 . . . . 0.0 109.279 -179.983 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.699 ' HB1' ' HG3' ' A' ' 27' ' ' GLN . . . -60.34 -18.83 52.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.487 1.117 . . . . 0.0 109.268 -179.972 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.0 mmm180 -92.27 55.98 2.69 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 0.0 110.308 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.909 ' O ' HG23 ' A' ' 25' ' ' ILE . 0.4 OUTLIER -141.05 -76.62 0.3 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.423 1.077 . . . . 0.0 109.337 179.948 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 25' ' ' ILE . . . . . 0.909 HG23 ' O ' ' A' ' 24' ' ' ASP . 0.3 OUTLIER 176.0 38.98 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 0.0 109.364 -179.971 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 26' ' ' ILE . . . . . 0.892 HD11 ' O ' ' A' ' 21' ' ' ASP . 1.2 pp -129.52 -36.85 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.296 -179.971 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.908 ' HA ' HD12 ' A' ' 31' ' ' LEU . 5.3 tt0 -46.79 -13.47 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.547 1.155 . . . . 0.0 110.302 -179.946 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . 0.526 ' N ' ' C ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -120.11 2.95 10.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 110.376 179.925 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 29' ' ' MET . . . . . 0.574 ' N ' ' O ' ' A' ' 26' ' ' ILE . 0.0 OUTLIER -78.57 -27.53 45.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 111.004 179.993 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 30' ' ' HIS . . . . . 0.499 ' N ' ' HG3' ' A' ' 29' ' ' MET . 0.1 OUTLIER 175.37 34.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.117 . . . . 0.0 109.561 179.933 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.908 HD12 ' HA ' ' A' ' 27' ' ' GLN . 7.2 mt -107.06 -169.53 1.56 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 0.0 109.283 179.995 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.46 ' CB ' ' O ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER 161.24 84.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 110.294 179.969 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.616 ' N ' HE21 ' A' ' 33' ' ' GLN . 0.0 OUTLIER -112.28 -110.2 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.099 . . . . 0.0 110.272 -179.985 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 34' ' ' TYR . . . . . . . . . . . . . 8.2 m-85 -76.49 50.59 0.67 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.558 1.161 . . . . 0.0 111.007 -179.978 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.469 ' HB3' HD13 ' A' ' 36' ' ' LEU . 3.6 tt0 -59.97 -158.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.483 1.114 . . . . 0.0 110.304 -179.948 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.803 HD22 ' N ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER -44.6 -26.19 0.35 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.502 1.126 . . . . 0.0 109.28 -179.998 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.803 ' N ' HD22 ' A' ' 36' ' ' LEU . 1.6 mt . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 stop_ save_