data_2kjn_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 2kjn _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.541 ' O ' ' N ' ' A' ' 14' ' ' HIS . 3.1 m-70 . . . . . 0 CA--C 1.5 -0.945 0 N-CA-C 107.357 -1.349 . . . . 0.0 107.357 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . 0.422 ' O ' HD11 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -43.26 -44.64 5.45 Favored 'General case' 0 C--N 1.314 -0.945 0 CA-C-N 113.018 -1.901 . . . . 0.0 110.268 178.4 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.54 -47.73 58.94 Favored 'General case' 0 C--N 1.315 -0.901 0 CA-C-N 114.896 -1.047 . . . . 0.0 109.273 -179.442 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -60.23 -29.32 68.67 Favored 'General case' 0 C--N 1.315 -0.918 0 CA-C-N 114.691 -1.141 . . . . 0.0 108.766 178.723 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.632 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -70.61 -51.61 27.04 Favored 'General case' 0 C--N 1.318 -0.798 0 CA-C-N 114.731 -1.122 . . . . 0.0 109.945 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.632 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.8 OUTLIER -55.78 -37.28 68.36 Favored 'General case' 0 CA--C 1.492 -1.283 0 N-CA-C 106.015 -1.846 . . . . 0.0 106.015 177.544 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.1 -31.61 72.57 Favored 'General case' 0 C--N 1.311 -1.091 0 CA-C-N 112.972 -1.922 . . . . 0.0 110.059 -179.71 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.616 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -57.94 -50.27 73.95 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 115.469 -0.787 . . . . 0.0 110.857 -179.534 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.616 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 23.5 p80 -78.42 -42.92 28.71 Favored 'General case' 0 CA--C 1.498 -1.039 0 C-N-CA 119.013 -1.075 . . . . 0.0 108.859 179.416 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.535 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.3 OUTLIER -47.51 -33.52 6.42 Favored 'General case' 0 C--N 1.316 -0.882 0 N-CA-C 107.323 -1.362 . . . . 0.0 107.323 177.114 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.54 -63.53 1.05 Allowed 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 114.536 -1.211 . . . . 0.0 109.657 179.718 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -53.16 -46.25 68.8 Favored 'General case' 0 C--N 1.318 -0.803 0 CA-C-N 115.56 -0.746 . . . . 0.0 109.615 179.406 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.05 -36.7 68.33 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-N 115.314 -0.857 . . . . 0.0 110.956 -179.829 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 4.5 mp . . . . . 0 C--N 1.324 -0.543 0 CA-C-O 121.29 0.567 . . . . 0.0 110.664 -179.668 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.45 ' O ' ' N ' ' A' ' 14' ' ' HIS . 17.2 m170 . . . . . 0 CA--C 1.511 -0.526 0 CA-C-O 122.458 1.123 . . . . 0.0 108.224 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.2 m-70 -43.08 -40.38 3.13 Favored 'General case' 0 C--N 1.314 -0.976 0 CA-C-N 113.01 -1.905 . . . . 0.0 110.774 178.429 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 6.5 mp -81.04 -44.17 18.45 Favored 'General case' 0 C--N 1.318 -0.792 0 CA-C-N 114.984 -1.007 . . . . 0.0 108.529 179.174 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -52.37 -31.16 32.4 Favored 'General case' 0 C--N 1.323 -0.572 0 N-CA-C 107.733 -1.21 . . . . 0.0 107.733 178.03 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.517 ' O ' ' HB3' ' A' ' 17' ' ' LEU . 3.1 t60 -68.61 -50.82 48.5 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 114.322 -1.308 . . . . 0.0 109.065 178.53 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.574 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -56.87 -34.66 68.05 Favored 'General case' 0 CA--C 1.498 -1.056 0 N-CA-C 106.301 -1.74 . . . . 0.0 106.301 177.138 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.406 ' O ' ' HB2' ' A' ' 20' ' ' ALA . . . -68.63 -31.61 70.89 Favored 'General case' 0 C--N 1.308 -1.198 0 CA-C-N 113.059 -1.882 . . . . 0.0 109.838 179.474 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.517 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -58.46 -49.57 76.86 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 115.693 -0.685 . . . . 0.0 110.962 -179.529 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.574 ' CD2' ' O ' ' A' ' 15' ' ' LEU . 25.9 p80 -76.04 -42.8 46.58 Favored 'General case' 0 CA--C 1.5 -0.957 0 C-N-CA 119.057 -1.057 . . . . 0.0 108.814 179.573 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.503 HD23 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.32 -33.69 9.31 Favored 'General case' 0 C--N 1.315 -0.891 0 N-CA-C 107.074 -1.454 . . . . 0.0 107.074 176.854 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.406 ' HB2' ' O ' ' A' ' 16' ' ' ALA . . . -70.48 -55.3 9.29 Favored 'General case' 0 CA--C 1.511 -0.542 0 CA-C-N 113.702 -1.59 . . . . 0.0 109.099 179.093 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -46.11 -52.06 12.82 Favored 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 114.817 -1.083 . . . . 0.0 108.651 178.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.78 -38.7 79.11 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 115.174 -0.921 . . . . 0.0 109.627 179.098 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.2 tp . . . . . 0 C--N 1.322 -0.622 0 N-CA-C 108.804 -0.813 . . . . 0.0 108.804 178.611 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.419 ' O ' ' N ' ' A' ' 13' ' ' ALA . 12.5 m-70 . . . . . 0 CA--C 1.511 -0.551 0 N-CA-C 107.312 -1.366 . . . . 0.0 107.312 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 10.0 m-70 -40.26 -44.97 1.99 Allowed 'General case' 0 C--N 1.314 -0.951 0 CA-C-N 112.7 -2.045 . . . . 0.0 110.512 177.581 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.43 ' O ' ' N ' ' A' ' 16' ' ' ALA . 0.8 OUTLIER -73.79 -41.71 62.01 Favored 'General case' 0 C--N 1.314 -0.948 0 CA-C-N 113.897 -1.501 . . . . 0.0 109.253 -179.62 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 10' ' ' HIS . . . -50.84 -30.69 15.06 Favored 'General case' 0 C--N 1.319 -0.758 0 CA-C-N 114.843 -1.071 . . . . 0.0 108.953 179.243 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.657 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -74.21 -51.77 14.44 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 114.883 -1.053 . . . . 0.0 109.334 179.228 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.657 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -55.69 -38.05 69.16 Favored 'General case' 0 CA--C 1.496 -1.096 0 N-CA-C 106.39 -1.707 . . . . 0.0 106.39 177.136 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.455 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -61.5 -32.58 72.61 Favored 'General case' 0 C--N 1.315 -0.928 0 CA-C-N 112.968 -1.924 . . . . 0.0 110.373 -179.482 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.568 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -59.72 -48.65 80.84 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.245 -179.926 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.629 ' CE1' HD12 ' A' ' 19' ' ' LEU . 24.0 p80 -80.91 -42.13 21.89 Favored 'General case' 0 CA--C 1.498 -1.033 0 C-N-CA 118.549 -1.26 . . . . 0.0 109.476 179.335 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.629 HD12 ' CE1' ' A' ' 18' ' ' HIS . 2.6 mp -52.18 -32.17 34.88 Favored 'General case' 0 C--N 1.31 -1.126 0 N-CA-C 107.512 -1.292 . . . . 0.0 107.512 176.592 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -61.59 -60.5 3.59 Favored 'General case' 0 CA--C 1.508 -0.654 0 CA-C-N 114.547 -1.206 . . . . 0.0 108.642 179.695 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 69.5 mt -53.5 -46.4 70.04 Favored 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 114.394 -1.276 . . . . 0.0 109.003 178.581 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.97 -44.93 74.86 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-N 114.653 -1.158 . . . . 0.0 110.314 179.456 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.9 mm? . . . . . 0 C--N 1.325 -0.488 0 CA-C-O 121.291 0.567 . . . . 0.0 110.05 179.949 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.3 m170 . . . . . 0 CA--C 1.51 -0.577 0 CA-C-O 122.224 1.011 . . . . 0.0 108.836 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -40.71 -45.81 2.48 Favored 'General case' 0 C--N 1.314 -0.958 0 CA-C-N 112.888 -1.96 . . . . 0.0 110.475 177.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.49 ' O ' ' N ' ' A' ' 16' ' ' ALA . 3.7 mm? -76.21 -45.81 31.32 Favored 'General case' 0 C--N 1.31 -1.135 0 CA-C-N 114.029 -1.441 . . . . 0.0 109.485 179.903 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -54.71 -34.4 62.35 Favored 'General case' 0 C--N 1.318 -0.791 0 CA-C-N 115.075 -0.966 . . . . 0.0 110.659 -179.661 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.63 ' CG ' ' N ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -69.2 -55.11 11.58 Favored 'General case' 0 C--N 1.318 -0.788 0 CA-C-O 121.991 0.9 . . . . 0.0 109.787 179.659 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.63 ' N ' ' CG ' ' A' ' 14' ' ' HIS . 12.7 tp -58.07 -39.23 77.98 Favored 'General case' 0 C--N 1.306 -1.311 0 N-CA-C 107.115 -1.439 . . . . 0.0 107.115 178.656 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.49 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -67.39 -32.76 73.88 Favored 'General case' 0 C--N 1.3 -1.58 0 CA-C-N 112.555 -2.112 . . . . 0.0 110.351 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.45 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.02 -50.29 73.17 Favored 'General case' 0 C--N 1.319 -0.739 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.809 -179.372 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.587 ' HE2' ' CD1' ' A' ' 15' ' ' LEU . 27.5 p80 -78.41 -40.49 35.78 Favored 'General case' 0 CA--C 1.498 -1.057 0 C-N-CA 118.697 -1.201 . . . . 0.0 109.024 179.836 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.514 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -49.54 -33.57 15.16 Favored 'General case' 0 C--N 1.315 -0.929 0 N-CA-C 107.039 -1.467 . . . . 0.0 107.039 176.818 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -61.39 -57.43 12.28 Favored 'General case' 0 CA--C 1.509 -0.61 0 CA-C-N 113.921 -1.491 . . . . 0.0 108.496 178.702 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 9.1 mp -52.28 -43.46 64.44 Favored 'General case' 0 C--N 1.315 -0.903 0 CA-C-N 114.695 -1.139 . . . . 0.0 108.772 178.484 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.28 -41.07 62.56 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.013 -0.994 . . . . 0.0 110.902 179.815 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 5.1 mp . . . . . 0 C--N 1.325 -0.499 0 CA-C-O 121.615 0.722 . . . . 0.0 109.247 179.751 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.587 ' O ' ' N ' ' A' ' 14' ' ' HIS . 2.0 m-70 . . . . . 0 CA--C 1.507 -0.685 0 N-CA-C 108.266 -1.012 . . . . 0.0 108.266 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 2.1 m-70 -36.87 -48.47 0.75 Allowed 'General case' 0 C--N 1.315 -0.931 0 CA-C-N 113.141 -1.845 . . . . 0.0 110.217 177.773 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.436 ' O ' ' N ' ' A' ' 16' ' ' ALA . 4.3 mm? -83.41 -45.8 13.26 Favored 'General case' 0 C--N 1.311 -1.101 0 CA-C-N 113.718 -1.583 . . . . 0.0 109.052 -179.79 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.403 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -50.34 -29.42 9.84 Favored 'General case' 0 C--N 1.319 -0.718 0 N-CA-C 108.394 -0.965 . . . . 0.0 108.394 178.652 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.655 ' CD2' HD11 ' A' ' 15' ' ' LEU . 5.1 t60 -69.63 -54.95 11.5 Favored 'General case' 0 C--N 1.322 -0.62 0 CA-C-N 114.449 -1.251 . . . . 0.0 109.009 179.035 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.655 HD11 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.26 -35.83 70.23 Favored 'General case' 0 CA--C 1.498 -1.029 0 N-CA-C 106.443 -1.688 . . . . 0.0 106.443 177.09 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -66.43 -31.27 71.93 Favored 'General case' 0 C--N 1.311 -1.074 0 CA-C-N 113.022 -1.899 . . . . 0.0 110.104 179.862 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.497 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.21 -51.74 68.67 Favored 'General case' 0 CA--C 1.51 -0.596 0 CA-C-N 115.523 -0.762 . . . . 0.0 110.294 -179.557 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.547 ' CD2' ' O ' ' A' ' 15' ' ' LEU . 26.0 p80 -74.84 -41.31 60.12 Favored 'General case' 0 CA--C 1.498 -1.052 0 C-N-CA 118.751 -1.18 . . . . 0.0 108.443 179.591 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.545 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -49.08 -32.89 10.51 Favored 'General case' 0 C--N 1.318 -0.801 0 N-CA-C 106.787 -1.56 . . . . 0.0 106.787 176.966 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -61.57 -59.65 4.9 Favored 'General case' 0 C--N 1.321 -0.643 0 CA-C-N 113.721 -1.581 . . . . 0.0 108.855 178.909 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 10.1 mp -48.86 -45.87 41.52 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-N 115.225 -0.898 . . . . 0.0 108.8 178.7 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.48 -41.0 98.49 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.233 -0.894 . . . . 0.0 109.059 178.635 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.432 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 CA-C-N 115.446 -0.797 . . . . 0.0 109.209 178.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.529 ' CD2' ' N ' ' A' ' 11' ' ' HIS . 0.3 OUTLIER . . . . . 0 CA--C 1.507 -0.703 0 CA-C-O 122.533 1.158 . . . . 0.0 108.281 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . 0.529 ' N ' ' CD2' ' A' ' 10' ' ' HIS . 0.2 OUTLIER -44.46 -32.75 1.47 Allowed 'General case' 0 N--CA 1.44 -0.974 0 CA-C-N 113.204 -1.817 . . . . 0.0 109.243 177.659 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 7.1 mp -83.59 -43.11 16.01 Favored 'General case' 0 CA--C 1.505 -0.772 0 CA-C-N 114.239 -1.346 . . . . 0.0 108.089 179.268 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.474 ' N ' ' O ' ' A' ' 10' ' ' HIS . . . -54.74 -30.88 57.52 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-N 114.316 -1.311 . . . . 0.0 107.615 177.666 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.524 ' CD2' HD12 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -67.38 -51.34 53.21 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 114.507 -1.224 . . . . 0.0 109.174 178.69 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.642 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -59.0 -33.45 70.73 Favored 'General case' 0 CA--C 1.496 -1.133 0 N-CA-C 106.53 -1.656 . . . . 0.0 106.53 177.844 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.45 -29.16 65.66 Favored 'General case' 0 C--N 1.302 -1.466 0 CA-C-N 113.137 -1.847 . . . . 0.0 109.496 179.399 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.591 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.24 -51.46 69.47 Favored 'General case' 0 C--N 1.322 -0.63 0 CA-C-N 115.248 -0.887 . . . . 0.0 110.981 -179.458 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.642 ' CD2' ' HA ' ' A' ' 15' ' ' LEU . 31.5 p80 -73.2 -41.97 63.2 Favored 'General case' 0 CA--C 1.498 -1.049 0 C-N-CA 119.467 -0.893 . . . . 0.0 108.692 179.795 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.475 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -50.17 -32.8 17.13 Favored 'General case' 0 C--N 1.315 -0.925 0 N-CA-C 107.164 -1.421 . . . . 0.0 107.164 177.09 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -63.01 -59.95 4.12 Favored 'General case' 0 CA--C 1.509 -0.612 0 CA-C-N 114.092 -1.413 . . . . 0.0 108.482 178.653 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 64.1 mt -48.8 -47.62 42.01 Favored 'General case' 0 C--N 1.322 -0.61 0 CA-C-N 114.713 -1.13 . . . . 0.0 108.686 178.329 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.55 -53.3 48.11 Favored 'General case' 0 C--N 1.324 -0.519 0 CA-C-N 114.61 -1.177 . . . . 0.0 109.06 179.091 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.3 mm? . . . . . 0 C--N 1.321 -0.673 0 CA-C-N 115.474 -0.785 . . . . 0.0 109.862 179.19 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.442 ' O ' ' N ' ' A' ' 14' ' ' HIS . 72.0 m-70 . . . . . 0 CA--C 1.505 -0.779 0 N-CA-C 107.188 -1.412 . . . . 0.0 107.188 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -40.65 -41.84 1.59 Allowed 'General case' 0 C--N 1.314 -0.947 0 CA-C-N 112.925 -1.943 . . . . 0.0 109.699 177.658 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 16' ' ' ALA . 21.8 mt -78.81 -48.41 14.82 Favored 'General case' 0 C--N 1.319 -0.759 0 CA-C-N 114.577 -1.192 . . . . 0.0 108.949 179.828 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -50.45 -32.31 17.55 Favored 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.787 -1.097 . . . . 0.0 108.245 178.315 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.62 ' CD2' HD11 ' A' ' 15' ' ' LEU . 0.1 OUTLIER -69.02 -51.63 37.15 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 114.22 -1.354 . . . . 0.0 109.219 179.12 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.62 HD11 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.87 -35.66 71.29 Favored 'General case' 0 CA--C 1.5 -0.974 0 N-CA-C 106.245 -1.761 . . . . 0.0 106.245 177.244 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -67.11 -33.16 74.88 Favored 'General case' 0 C--N 1.311 -1.083 0 CA-C-N 113.092 -1.867 . . . . 0.0 109.924 -179.794 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.465 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -58.58 -50.64 73.07 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.483 -0.78 . . . . 0.0 110.564 -179.621 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.643 ' CE1' HD23 ' A' ' 19' ' ' LEU . 17.5 p80 -76.2 -41.17 50.33 Favored 'General case' 0 CA--C 1.497 -1.064 0 C-N-CA 118.74 -1.184 . . . . 0.0 109.093 179.769 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.643 HD23 ' CE1' ' A' ' 18' ' ' HIS . 0.8 OUTLIER -50.56 -32.77 19.5 Favored 'General case' 0 C--N 1.315 -0.933 0 N-CA-C 107.305 -1.369 . . . . 0.0 107.305 176.539 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.44 -60.0 2.62 Favored 'General case' 0 C--N 1.322 -0.593 0 CA-C-N 113.959 -1.473 . . . . 0.0 109.147 179.599 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -48.85 -43.21 38.55 Favored 'General case' 0 C--N 1.321 -0.663 0 CA-C-N 114.817 -1.083 . . . . 0.0 109.094 179.089 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.84 -48.44 59.93 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.203 -0.908 . . . . 0.0 109.284 179.125 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.322 -0.623 0 CA-C-N 115.065 -0.971 . . . . 0.0 108.784 178.807 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.515 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.9 m-70 . . . . . 0 CA--C 1.505 -0.778 0 N-CA-C 106.238 -1.764 . . . . 0.0 106.238 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.1 m170 -43.71 -39.27 3.57 Favored 'General case' 0 N--CA 1.442 -0.869 0 CA-C-N 112.651 -2.068 . . . . 0.0 110.183 177.87 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.0 mt -80.86 -46.29 15.51 Favored 'General case' 0 C--N 1.316 -0.889 0 CA-C-N 114.781 -1.1 . . . . 0.0 108.643 179.759 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -53.16 -33.27 51.81 Favored 'General case' 0 C--N 1.316 -0.862 0 CA-C-N 114.507 -1.224 . . . . 0.0 107.946 178.481 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.574 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -66.15 -51.1 61.08 Favored 'General case' 0 C--N 1.321 -0.658 0 CA-C-N 114.24 -1.345 . . . . 0.0 109.395 178.9 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.646 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -58.05 -36.03 72.19 Favored 'General case' 0 CA--C 1.492 -1.282 0 N-CA-C 106.504 -1.665 . . . . 0.0 106.504 177.775 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -67.47 -30.8 70.6 Favored 'General case' 0 C--N 1.311 -1.066 0 CA-C-N 112.714 -2.039 . . . . 0.0 109.594 179.744 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.604 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.2 -49.47 77.51 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.754 -179.583 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.646 ' CD2' ' HA ' ' A' ' 15' ' ' LEU . 19.6 p80 -76.08 -42.18 48.2 Favored 'General case' 0 CA--C 1.499 -1.013 0 C-N-CA 119.07 -1.052 . . . . 0.0 108.774 179.096 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.635 HD13 ' CE1' ' A' ' 18' ' ' HIS . 1.0 OUTLIER -51.33 -32.04 23.99 Favored 'General case' 0 C--N 1.311 -1.094 0 N-CA-C 107.071 -1.455 . . . . 0.0 107.071 176.211 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.61 -60.2 2.36 Favored 'General case' 0 CA--C 1.509 -0.612 0 CA-C-N 113.82 -1.537 . . . . 0.0 109.521 179.161 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.7 mm? -51.31 -43.52 61.7 Favored 'General case' 0 C--N 1.32 -0.685 0 CA-C-N 115.057 -0.974 . . . . 0.0 109.467 179.243 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.7 -40.03 78.56 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-N 115.399 -0.819 . . . . 0.0 109.773 179.375 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 28.4 mt . . . . . 0 C--N 1.324 -0.538 0 CA-C-N 115.265 -0.88 . . . . 0.0 109.26 179.013 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.474 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.4 m-70 . . . . . 0 CA--C 1.509 -0.634 0 N-CA-C 107.324 -1.361 . . . . 0.0 107.324 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -40.33 -45.32 2.11 Favored 'General case' 0 C--N 1.317 -0.834 0 CA-C-N 113.18 -1.827 . . . . 0.0 109.396 177.269 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 18.5 mt -67.51 -49.3 64.06 Favored 'General case' 0 C--N 1.313 -0.98 0 CA-C-N 113.795 -1.548 . . . . 0.0 108.292 179.574 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 10' ' ' HIS . . . -55.65 -30.38 60.89 Favored 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.211 -1.359 . . . . 0.0 108.875 178.442 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.612 ' CD2' HD12 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -71.87 -48.28 46.96 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-N 114.911 -1.04 . . . . 0.0 109.512 179.636 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.612 HD12 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -58.71 -33.14 69.86 Favored 'General case' 0 CA--C 1.498 -1.041 0 N-CA-C 106.33 -1.73 . . . . 0.0 106.33 176.821 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.71 -31.31 66.6 Favored 'General case' 0 C--N 1.306 -1.3 0 CA-C-N 112.885 -1.962 . . . . 0.0 109.503 179.554 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.485 HD22 ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -58.85 -50.2 74.87 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 115.679 -0.691 . . . . 0.0 110.825 -179.755 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.638 ' CE1' ' CD2' ' A' ' 19' ' ' LEU . 22.3 p80 -73.52 -43.02 61.0 Favored 'General case' 0 CA--C 1.501 -0.915 0 C-N-CA 118.885 -1.126 . . . . 0.0 108.656 179.643 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.638 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.4 OUTLIER -49.97 -31.4 12.53 Favored 'General case' 0 C--N 1.314 -0.941 0 N-CA-C 107.257 -1.386 . . . . 0.0 107.257 176.54 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.7 -61.02 2.32 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 113.819 -1.537 . . . . 0.0 108.257 178.881 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -51.8 -43.16 62.96 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-N 115.058 -0.974 . . . . 0.0 108.396 178.61 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.5 -42.46 82.8 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 114.736 -1.12 . . . . 0.0 108.674 178.48 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 12.0 tp . . . . . 0 C--N 1.325 -0.473 0 N-CA-C 108.571 -0.9 . . . . 0.0 108.571 178.474 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.441 ' O ' ' N ' ' A' ' 14' ' ' HIS . 2.3 m-70 . . . . . 0 CA--C 1.508 -0.661 0 CA-C-O 122.344 1.069 . . . . 0.0 108.181 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 5.1 m-70 -39.27 -47.02 1.63 Allowed 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 113.195 -1.82 . . . . 0.0 109.111 177.112 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.489 ' O ' ' N ' ' A' ' 16' ' ' ALA . 2.0 mt -76.33 -47.47 23.41 Favored 'General case' 0 C--N 1.311 -1.067 0 CA-C-N 113.663 -1.608 . . . . 0.0 108.577 178.905 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.534 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -47.44 -33.31 5.95 Favored 'General case' 0 C--N 1.321 -0.64 0 CA-C-N 114.864 -1.062 . . . . 0.0 108.98 178.442 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.545 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -65.29 -55.58 17.52 Favored 'General case' 0 C--N 1.323 -0.579 0 CA-C-N 115.271 -0.877 . . . . 0.0 109.116 178.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.633 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.5 OUTLIER -60.08 -32.65 71.15 Favored 'General case' 0 CA--C 1.499 -1.01 0 N-CA-C 107.045 -1.465 . . . . 0.0 107.045 177.02 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.489 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -71.29 -27.25 63.29 Favored 'General case' 0 C--N 1.299 -1.588 0 CA-C-N 113.427 -1.715 . . . . 0.0 109.596 179.565 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.63 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -60.54 -49.25 78.28 Favored 'General case' 0 C--N 1.324 -0.524 0 CA-C-N 115.323 -0.853 . . . . 0.0 111.555 -179.182 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.633 ' CD2' ' O ' ' A' ' 15' ' ' LEU . 14.7 p80 -74.64 -43.01 57.47 Favored 'General case' 0 CA--C 1.503 -0.833 0 C-N-CA 119.01 -1.076 . . . . 0.0 109.211 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.54 ' HG ' ' CE1' ' A' ' 18' ' ' HIS . 72.1 mt -58.74 -28.5 65.92 Favored 'General case' 0 C--N 1.312 -1.045 0 N-CA-C 107.382 -1.34 . . . . 0.0 107.382 177.008 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.483 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -68.6 -59.14 3.35 Favored 'General case' 0 CA--C 1.508 -0.641 0 CA-C-N 114.0 -1.454 . . . . 0.0 109.001 179.449 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 18.3 tp -48.59 -50.14 33.74 Favored 'General case' 0 C--N 1.318 -0.764 0 CA-C-N 115.024 -0.989 . . . . 0.0 109.1 179.068 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.77 -34.78 67.93 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 115.012 -0.995 . . . . 0.0 110.057 179.148 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.322 -0.605 0 CA-C-N 115.786 -0.643 . . . . 0.0 109.608 179.473 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.503 ' O ' ' N ' ' A' ' 14' ' ' HIS . 10.3 m170 . . . . . 0 CA--C 1.502 -0.885 0 N-CA-C 108.167 -1.049 . . . . 0.0 108.167 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -40.63 -43.14 1.85 Allowed 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 113.413 -1.722 . . . . 0.0 109.28 177.711 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' ALA . 6.3 mp -78.27 -47.23 18.32 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 114.326 -1.306 . . . . 0.0 108.939 179.188 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.472 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -50.68 -30.34 13.41 Favored 'General case' 0 C--N 1.321 -0.654 0 N-CA-C 108.57 -0.9 . . . . 0.0 108.57 178.391 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.577 ' CD2' HD12 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -67.22 -55.43 14.06 Favored 'General case' 0 CA--C 1.509 -0.614 0 CA-C-N 114.695 -1.139 . . . . 0.0 109.18 179.08 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.577 HD12 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.39 -34.16 72.1 Favored 'General case' 0 CA--C 1.5 -0.965 0 N-CA-C 107.056 -1.461 . . . . 0.0 107.056 177.332 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -70.54 -27.24 64.0 Favored 'General case' 0 C--N 1.306 -1.314 0 CA-C-N 113.209 -1.814 . . . . 0.0 109.961 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.616 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -63.73 -50.51 68.83 Favored 'General case' 0 C--N 1.318 -0.768 0 CA-C-N 115.122 -0.944 . . . . 0.0 111.135 -179.073 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.675 ' CE1' HD22 ' A' ' 19' ' ' LEU . 13.6 p80 -75.55 -38.34 59.32 Favored 'General case' 0 C--N 1.316 -0.861 0 C-N-CA 119.271 -0.972 . . . . 0.0 108.894 179.473 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.675 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.9 OUTLIER -50.51 -31.54 15.75 Favored 'General case' 0 C--N 1.318 -0.786 0 N-CA-C 106.899 -1.519 . . . . 0.0 106.899 176.569 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.95 -56.87 8.31 Favored 'General case' 0 C--N 1.324 -0.53 0 CA-C-N 113.588 -1.642 . . . . 0.0 109.183 179.35 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.8 mt -52.94 -49.7 65.51 Favored 'General case' 0 C--N 1.317 -0.837 0 CA-C-N 114.912 -1.04 . . . . 0.0 109.033 178.869 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.99 -32.42 33.72 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 114.757 -1.111 . . . . 0.0 109.814 179.409 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 20.1 tp . . . . . 0 C--N 1.323 -0.549 0 CA-C-N 115.323 -0.853 . . . . 0.0 109.237 179.083 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.494 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.0 m170 . . . . . 0 CA--C 1.506 -0.718 0 N-CA-C 107.319 -1.363 . . . . 0.0 107.319 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -41.06 -41.75 1.78 Allowed 'General case' 0 C--N 1.313 -1.003 0 CA-C-N 112.934 -1.939 . . . . 0.0 110.382 178.126 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 65.8 mt -78.57 -46.91 18.31 Favored 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 114.616 -1.175 . . . . 0.0 108.826 179.787 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -53.93 -29.74 43.53 Favored 'General case' 0 C--N 1.316 -0.849 0 CA-C-N 114.428 -1.26 . . . . 0.0 108.519 178.803 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.511 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 2.5 t60 -67.98 -50.24 56.86 Favored 'General case' 0 C--N 1.319 -0.744 0 CA-C-N 114.232 -1.349 . . . . 0.0 109.245 178.732 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.612 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -58.12 -35.54 71.63 Favored 'General case' 0 CA--C 1.498 -1.041 0 N-CA-C 106.373 -1.714 . . . . 0.0 106.373 177.074 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.442 ' O ' ' HB2' ' A' ' 20' ' ' ALA . . . -67.85 -29.45 68.6 Favored 'General case' 0 C--N 1.307 -1.255 0 CA-C-N 112.906 -1.952 . . . . 0.0 109.701 179.88 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.653 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.03 -51.04 70.9 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.377 -0.829 . . . . 0.0 110.887 -179.709 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.653 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 16.8 p80 -73.59 -41.63 62.6 Favored 'General case' 0 CA--C 1.496 -1.121 0 C-N-CA 119.14 -1.024 . . . . 0.0 109.191 179.664 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.642 HD13 ' CE1' ' A' ' 18' ' ' HIS . 0.9 OUTLIER -50.4 -32.33 17.32 Favored 'General case' 0 C--N 1.31 -1.132 0 N-CA-C 107.06 -1.459 . . . . 0.0 107.06 175.919 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.442 ' HB2' ' O ' ' A' ' 16' ' ' ALA . . . -67.84 -60.55 2.43 Favored 'General case' 0 CA--C 1.508 -0.66 0 CA-C-N 113.567 -1.651 . . . . 0.0 108.651 178.485 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 95.3 mt -49.06 -48.27 44.19 Favored 'General case' 0 C--N 1.318 -0.788 0 CA-C-N 114.802 -1.09 . . . . 0.0 109.204 178.562 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.92 -34.08 40.0 Favored 'General case' 0 C--N 1.321 -0.633 0 CA-C-N 114.721 -1.127 . . . . 0.0 109.84 179.46 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 CA-C-N 115.556 -0.747 . . . . 0.0 109.115 178.881 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.455 ' O ' ' N ' ' A' ' 14' ' ' HIS . 11.0 m170 . . . . . 0 CA--C 1.506 -0.738 0 N-CA-C 107.437 -1.32 . . . . 0.0 107.437 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -41.36 -40.52 1.72 Allowed 'General case' 0 C--N 1.319 -0.757 0 CA-C-N 113.306 -1.77 . . . . 0.0 109.759 177.728 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.437 ' HA ' HD22 ' A' ' 15' ' ' LEU . 3.4 mm? -83.02 -44.73 14.89 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 114.725 -1.125 . . . . 0.0 109.204 179.385 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -53.49 -30.33 40.63 Favored 'General case' 0 C--N 1.321 -0.655 0 N-CA-C 108.243 -1.021 . . . . 0.0 108.243 178.667 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.596 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.1 OUTLIER -73.03 -49.57 28.0 Favored 'General case' 0 CA--C 1.509 -0.601 0 CA-C-N 114.111 -1.404 . . . . 0.0 109.25 179.013 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.596 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -57.48 -35.04 69.68 Favored 'General case' 0 CA--C 1.495 -1.143 0 N-CA-C 106.171 -1.789 . . . . 0.0 106.171 177.245 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.456 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -68.46 -32.82 73.1 Favored 'General case' 0 C--N 1.311 -1.107 0 CA-C-N 112.697 -2.047 . . . . 0.0 109.674 179.484 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.481 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.66 -49.44 76.47 Favored 'General case' 0 C--N 1.322 -0.622 0 CA-C-N 115.981 -0.554 . . . . 0.0 110.457 -179.771 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.591 ' CD2' ' HA ' ' A' ' 15' ' ' LEU . 25.4 p80 -75.52 -45.05 40.38 Favored 'General case' 0 CA--C 1.499 -1.004 0 C-N-CA 118.833 -1.147 . . . . 0.0 108.732 179.191 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.586 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.3 OUTLIER -49.37 -32.57 11.7 Favored 'General case' 0 C--N 1.314 -0.965 0 N-CA-C 107.581 -1.266 . . . . 0.0 107.581 176.842 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.28 -60.98 1.99 Allowed 'General case' 0 C--N 1.319 -0.75 0 CA-C-N 113.806 -1.543 . . . . 0.0 109.179 179.631 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -49.58 -43.12 46.04 Favored 'General case' 0 C--N 1.314 -0.954 0 CA-C-N 115.472 -0.785 . . . . 0.0 109.001 179.032 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.2 -40.97 74.85 Favored 'General case' 0 C--N 1.324 -0.535 0 CA-C-N 114.73 -1.123 . . . . 0.0 110.218 179.164 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.321 -0.645 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.023 179.57 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 37.6 m-70 . . . . . 0 CA--C 1.506 -0.725 0 N-CA-C 107.61 -1.256 . . . . 0.0 107.61 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -41.71 -45.96 3.64 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 113.094 -1.866 . . . . 0.0 109.81 178.031 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.517 ' O ' ' N ' ' A' ' 16' ' ' ALA . 0.4 OUTLIER -80.5 -45.97 16.61 Favored 'General case' 0 C--N 1.314 -0.951 0 CA-C-N 114.283 -1.326 . . . . 0.0 109.794 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -51.6 -40.03 59.08 Favored 'General case' 0 C--N 1.318 -0.775 0 CA-C-N 115.424 -0.807 . . . . 0.0 110.245 179.547 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.609 ' CD2' HD11 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -76.25 -41.5 48.87 Favored 'General case' 0 C--N 1.32 -0.705 0 CA-C-N 115.872 -0.604 . . . . 0.0 109.669 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.644 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -58.06 -36.97 73.55 Favored 'General case' 0 CA--C 1.503 -0.849 0 N-CA-C 105.763 -1.94 . . . . 0.0 105.763 176.178 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.517 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -63.77 -29.36 70.58 Favored 'General case' 0 C--N 1.315 -0.935 0 CA-C-N 112.561 -2.109 . . . . 0.0 109.634 -179.911 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.62 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.13 -47.3 86.87 Favored 'General case' 0 C--N 1.318 -0.77 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.281 -179.785 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.644 ' CD2' ' HA ' ' A' ' 15' ' ' LEU . 26.4 p80 -80.97 -46.44 15.1 Favored 'General case' 0 CA--C 1.498 -1.042 0 C-N-CA 119.124 -1.031 . . . . 0.0 109.346 179.133 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.618 ' HG ' ' CE1' ' A' ' 18' ' ' HIS . 65.7 mt -49.62 -32.84 13.84 Favored 'General case' 0 C--N 1.313 -0.993 0 N-CA-C 107.395 -1.335 . . . . 0.0 107.395 177.287 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.413 ' HB2' ' O ' ' A' ' 17' ' ' LEU . . . -61.66 -60.96 2.89 Favored 'General case' 0 CA--C 1.51 -0.582 0 CA-C-N 113.92 -1.491 . . . . 0.0 109.109 179.497 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 21.9 mt -47.79 -49.76 27.86 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 115.429 -0.805 . . . . 0.0 109.487 179.183 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.49 -43.18 62.13 Favored 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 114.831 -1.077 . . . . 0.0 110.212 179.426 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 18.6 mt . . . . . 0 C--N 1.324 -0.538 0 CA-C-N 115.749 -0.66 . . . . 0.0 109.272 179.221 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.475 ' CG ' ' N ' ' A' ' 11' ' ' HIS . 2.5 p80 . . . . . 0 CA--C 1.5 -0.965 0 N-CA-C 107.255 -1.387 . . . . 0.0 107.255 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . 0.475 ' N ' ' CG ' ' A' ' 10' ' ' HIS . 0.7 OUTLIER -51.6 -29.16 16.43 Favored 'General case' 0 C--N 1.306 -1.297 0 CA-C-N 112.714 -2.039 . . . . 0.0 108.665 177.389 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.6 tp -78.15 -43.62 28.24 Favored 'General case' 0 CA--C 1.5 -0.965 0 CA-C-N 114.891 -1.05 . . . . 0.0 108.42 179.737 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -54.73 -31.21 57.98 Favored 'General case' 0 C--N 1.311 -1.082 0 CA-C-N 113.909 -1.496 . . . . 0.0 108.554 179.03 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.608 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.4 OUTLIER -68.61 -51.91 37.24 Favored 'General case' 0 C--N 1.321 -0.63 0 CA-C-N 114.491 -1.231 . . . . 0.0 109.384 178.878 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.608 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -57.75 -38.03 74.67 Favored 'General case' 0 CA--C 1.498 -1.05 0 N-CA-C 106.369 -1.715 . . . . 0.0 106.369 177.108 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.451 ' HA ' ' HB2' ' A' ' 19' ' ' LEU . . . -63.92 -29.47 70.64 Favored 'General case' 0 C--N 1.313 -1.014 0 CA-C-N 112.922 -1.945 . . . . 0.0 109.977 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.638 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.52 -51.88 66.8 Favored 'General case' 0 C--N 1.321 -0.634 0 CA-C-N 115.369 -0.832 . . . . 0.0 110.828 -179.782 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.638 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 15.6 p80 -77.82 -38.47 46.32 Favored 'General case' 0 CA--C 1.499 -1.01 0 C-N-CA 119.255 -0.978 . . . . 0.0 109.004 179.523 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.636 HD23 ' CE1' ' A' ' 18' ' ' HIS . 1.0 OUTLIER -49.77 -32.3 13.51 Favored 'General case' 0 C--N 1.315 -0.9 0 N-CA-C 106.86 -1.533 . . . . 0.0 106.86 176.738 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.49 -59.66 3.19 Favored 'General case' 0 CA--C 1.513 -0.474 0 CA-C-N 114.062 -1.426 . . . . 0.0 108.955 178.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.8 mt -48.38 -49.48 34.5 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 114.766 -1.106 . . . . 0.0 108.622 178.665 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.15 -42.26 76.7 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 114.728 -1.123 . . . . 0.0 109.653 178.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 CA-C-N 115.304 -0.862 . . . . 0.0 108.89 178.684 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.476 ' O ' ' N ' ' A' ' 14' ' ' HIS . 6.2 m-70 . . . . . 0 CA--C 1.509 -0.617 0 N-CA-C 108.457 -0.942 . . . . 0.0 108.457 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -37.74 -47.29 0.98 Allowed 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 113.21 -1.814 . . . . 0.0 109.76 177.552 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 16' ' ' ALA . 55.5 mt -84.71 -46.76 11.13 Favored 'General case' 0 CA--C 1.496 -1.122 0 CA-C-N 113.569 -1.651 . . . . 0.0 108.974 -179.929 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -45.73 -30.84 1.73 Allowed 'General case' 0 C--N 1.314 -0.963 0 N-CA-C 108.462 -0.94 . . . . 0.0 108.462 178.922 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.583 ' CD2' HD13 ' A' ' 15' ' ' LEU . 9.5 t60 -71.18 -56.17 6.63 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 114.199 -1.364 . . . . 0.0 109.098 178.627 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.664 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -56.1 -37.57 69.56 Favored 'General case' 0 CA--C 1.501 -0.936 0 N-CA-C 106.89 -1.522 . . . . 0.0 106.89 177.376 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.416 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -60.98 -31.28 70.88 Favored 'General case' 0 C--N 1.309 -1.159 0 CA-C-N 113.026 -1.897 . . . . 0.0 110.077 -179.433 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.655 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.23 -51.95 67.4 Favored 'General case' 0 C--N 1.321 -0.649 0 CA-C-N 115.302 -0.863 . . . . 0.0 110.501 -179.822 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.664 ' CD2' ' HA ' ' A' ' 15' ' ' LEU . 26.9 p80 -76.93 -41.06 44.93 Favored 'General case' 0 CA--C 1.497 -1.077 0 C-N-CA 119.236 -0.986 . . . . 0.0 108.582 179.271 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.541 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -48.57 -33.34 9.53 Favored 'General case' 0 C--N 1.319 -0.752 0 N-CA-C 106.945 -1.502 . . . . 0.0 106.945 176.944 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -61.17 -59.92 4.57 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 114.189 -1.369 . . . . 0.0 109.023 179.042 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.6 mp -56.94 -44.9 82.98 Favored 'General case' 0 C--N 1.316 -0.854 0 CA-C-N 114.783 -1.099 . . . . 0.0 109.003 178.678 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.1 -36.77 73.35 Favored 'General case' 0 C--N 1.324 -0.511 0 CA-C-N 115.0 -1.0 . . . . 0.0 109.933 179.126 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.4 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.322 -0.596 0 CA-C-N 115.586 -0.734 . . . . 0.0 109.413 179.582 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.562 ' O ' ' N ' ' A' ' 14' ' ' HIS . 39.5 m170 . . . . . 0 CA--C 1.504 -0.815 0 CA-C-O 122.542 1.163 . . . . 0.0 108.142 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 6.7 m170 -38.6 -47.73 1.36 Allowed 'General case' 0 C--N 1.307 -1.258 0 CA-C-N 112.535 -2.121 . . . . 0.0 110.306 178.046 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -84.63 -41.73 16.08 Favored 'General case' 0 C--N 1.307 -1.25 0 CA-C-N 113.694 -1.594 . . . . 0.0 109.02 179.798 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.443 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -52.62 -30.26 30.45 Favored 'General case' 0 C--N 1.318 -0.774 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 178.616 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.59 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -67.64 -54.4 19.99 Favored 'General case' 0 C--N 1.322 -0.626 0 CA-C-N 114.246 -1.343 . . . . 0.0 109.112 178.853 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.59 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -56.86 -34.33 67.7 Favored 'General case' 0 C--N 1.313 -0.98 0 N-CA-C 106.351 -1.722 . . . . 0.0 106.351 177.25 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.16 -29.89 67.99 Favored 'General case' 0 C--N 1.308 -1.203 0 CA-C-N 112.931 -1.94 . . . . 0.0 110.105 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.513 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.11 -49.79 76.53 Favored 'General case' 0 C--N 1.322 -0.602 0 CA-C-N 115.483 -0.781 . . . . 0.0 110.613 -179.418 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.542 ' CE1' ' CD2' ' A' ' 19' ' ' LEU . 29.6 p80 -73.83 -44.04 56.86 Favored 'General case' 0 CA--C 1.495 -1.135 0 C-N-CA 118.846 -1.142 . . . . 0.0 108.91 179.908 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.542 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.82 -33.22 10.08 Favored 'General case' 0 C--N 1.31 -1.122 0 N-CA-C 107.318 -1.364 . . . . 0.0 107.318 176.714 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -60.82 -56.63 18.96 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 114.005 -1.452 . . . . 0.0 109.648 179.623 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 61.9 mt -46.23 -49.45 17.16 Favored 'General case' 0 C--N 1.321 -0.662 0 CA-C-N 114.777 -1.101 . . . . 0.0 108.872 179.265 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.8 -44.52 86.36 Favored 'General case' 0 C--N 1.322 -0.609 0 CA-C-N 114.761 -1.109 . . . . 0.0 109.359 178.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.537 0 CA-C-N 115.326 -0.852 . . . . 0.0 109.007 179.021 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.426 ' O ' ' N ' ' A' ' 14' ' ' HIS . 6.4 m-70 . . . . . 0 CA--C 1.51 -0.585 0 N-CA-C 107.159 -1.423 . . . . 0.0 107.159 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -44.29 -40.95 5.61 Favored 'General case' 0 C--N 1.315 -0.931 0 CA-C-N 113.205 -1.816 . . . . 0.0 109.806 177.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.413 ' N ' ' CD2' ' A' ' 12' ' ' LEU . 4.4 mm? -78.29 -44.82 24.31 Favored 'General case' 0 C--N 1.318 -0.777 0 CA-C-N 114.943 -1.026 . . . . 0.0 108.791 179.467 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -54.26 -29.86 48.37 Favored 'General case' 0 C--N 1.32 -0.703 0 CA-C-N 114.738 -1.119 . . . . 0.0 108.277 178.306 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.584 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -68.21 -50.12 56.26 Favored 'General case' 0 C--N 1.32 -0.695 0 CA-C-N 114.925 -1.034 . . . . 0.0 109.403 179.099 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.584 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -57.67 -34.28 69.22 Favored 'General case' 0 CA--C 1.495 -1.17 0 N-CA-C 106.291 -1.744 . . . . 0.0 106.291 177.382 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.521 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -70.83 -30.77 67.29 Favored 'General case' 0 C--N 1.303 -1.416 0 CA-C-N 113.032 -1.895 . . . . 0.0 109.474 179.364 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.639 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -56.29 -47.78 77.96 Favored 'General case' 0 C--N 1.32 -0.708 0 CA-C-N 115.44 -0.8 . . . . 0.0 111.09 -179.5 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.639 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 26.2 p80 -79.25 -46.44 17.82 Favored 'General case' 0 CA--C 1.499 -1.003 0 C-N-CA 119.108 -1.037 . . . . 0.0 108.653 179.48 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.513 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.88 -34.85 13.45 Favored 'General case' 0 C--N 1.315 -0.914 0 N-CA-C 107.077 -1.453 . . . . 0.0 107.077 176.763 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.521 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -68.09 -57.51 5.98 Favored 'General case' 0 CA--C 1.509 -0.608 0 CA-C-N 114.11 -1.405 . . . . 0.0 108.773 179.001 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -48.88 -47.06 43.36 Favored 'General case' 0 C--N 1.319 -0.726 0 CA-C-N 114.723 -1.126 . . . . 0.0 108.465 178.686 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.42 -49.9 75.73 Favored 'General case' 0 C--N 1.324 -0.527 0 CA-C-N 114.931 -1.031 . . . . 0.0 109.129 178.515 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.322 -0.595 0 CA-C-N 115.189 -0.914 . . . . 0.0 110.007 178.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.507 ' O ' ' N ' ' A' ' 14' ' ' HIS . 2.7 m-70 . . . . . 0 CA--C 1.506 -0.725 0 N-CA-C 107.648 -1.242 . . . . 0.0 107.648 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.5 m-70 -43.65 -42.93 5.51 Favored 'General case' 0 C--N 1.315 -0.915 0 CA-C-N 113.153 -1.839 . . . . 0.0 108.983 177.48 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 46.1 mt -80.71 -48.49 12.49 Favored 'General case' 0 C--N 1.315 -0.895 0 CA-C-N 114.279 -1.328 . . . . 0.0 108.636 179.052 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -47.55 -31.1 4.07 Favored 'General case' 0 C--N 1.32 -0.704 0 CA-C-N 114.922 -1.036 . . . . 0.0 108.604 178.45 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.659 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -68.53 -56.4 8.47 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 114.708 -1.133 . . . . 0.0 109.251 178.783 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.659 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -56.12 -36.52 68.31 Favored 'General case' 0 CA--C 1.496 -1.116 0 N-CA-C 106.575 -1.639 . . . . 0.0 106.575 177.531 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.411 ' O ' ' HB2' ' A' ' 20' ' ' ALA . . . -66.51 -31.45 72.19 Favored 'General case' 0 C--N 1.307 -1.275 0 CA-C-N 112.714 -2.039 . . . . 0.0 110.313 -179.701 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.461 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -60.69 -47.15 87.56 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.669 -179.266 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.707 ' CE1' HD13 ' A' ' 19' ' ' LEU . 18.4 p80 -79.01 -43.43 24.34 Favored 'General case' 0 CA--C 1.499 -0.987 0 C-N-CA 118.799 -1.16 . . . . 0.0 109.231 179.305 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.707 HD13 ' CE1' ' A' ' 18' ' ' HIS . 1.6 mp -50.81 -31.19 16.29 Favored 'General case' 0 C--N 1.313 -1.016 0 N-CA-C 107.322 -1.362 . . . . 0.0 107.322 176.486 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.411 ' HB2' ' O ' ' A' ' 16' ' ' ALA . . . -64.68 -58.89 5.05 Favored 'General case' 0 CA--C 1.509 -0.609 0 CA-C-N 114.123 -1.399 . . . . 0.0 109.748 179.715 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.56 -47.91 28.03 Favored 'General case' 0 C--N 1.318 -0.785 0 CA-C-N 115.142 -0.935 . . . . 0.0 109.565 179.707 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.91 -46.17 67.91 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 115.205 -0.907 . . . . 0.0 110.369 179.812 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 46.2 mt . . . . . 0 C--N 1.322 -0.601 0 CA-C-O 121.591 0.71 . . . . 0.0 109.551 179.309 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.589 ' O ' ' N ' ' A' ' 14' ' ' HIS . 27.4 m170 . . . . . 0 CA--C 1.507 -0.706 0 N-CA-C 107.666 -1.235 . . . . 0.0 107.666 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.5 m-70 -45.6 -41.36 9.98 Favored 'General case' 0 C--N 1.311 -1.075 0 CA-C-N 113.135 -1.848 . . . . 0.0 109.597 178.046 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 16' ' ' ALA . 2.0 mm? -82.17 -43.31 17.89 Favored 'General case' 0 CA--C 1.502 -0.891 0 CA-C-N 114.449 -1.251 . . . . 0.0 108.598 179.262 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -54.54 -30.01 52.59 Favored 'General case' 0 C--N 1.314 -0.935 0 CA-C-N 114.744 -1.116 . . . . 0.0 108.018 178.189 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' HIS . . . . . 0.589 ' N ' ' O ' ' A' ' 10' ' ' HIS . 2.0 t60 -73.14 -51.96 15.97 Favored 'General case' 0 C--N 1.321 -0.653 0 CA-C-N 114.48 -1.236 . . . . 0.0 109.313 179.182 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.622 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -57.21 -37.2 71.86 Favored 'General case' 0 CA--C 1.494 -1.207 0 N-CA-C 106.133 -1.802 . . . . 0.0 106.133 177.209 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.467 ' HA ' ' HB2' ' A' ' 19' ' ' LEU . . . -65.14 -31.91 73.33 Favored 'General case' 0 C--N 1.314 -0.968 0 CA-C-N 112.676 -2.056 . . . . 0.0 109.627 179.568 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.567 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -58.47 -47.87 82.62 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.704 -0.68 . . . . 0.0 110.686 -179.574 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.642 ' CE1' HD11 ' A' ' 19' ' ' LEU . 20.5 p80 -80.27 -42.85 22.38 Favored 'General case' 0 CA--C 1.499 -0.999 0 C-N-CA 119.183 -1.007 . . . . 0.0 108.637 178.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.642 HD11 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -49.06 -33.53 11.65 Favored 'General case' 0 C--N 1.316 -0.888 0 N-CA-C 107.248 -1.39 . . . . 0.0 107.248 176.416 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.445 ' HB2' ' O ' ' A' ' 17' ' ' LEU . . . -65.67 -62.09 1.71 Allowed 'General case' 0 CA--C 1.506 -0.719 0 CA-C-N 114.108 -1.406 . . . . 0.0 108.926 179.084 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 74.6 mt -49.78 -49.74 47.37 Favored 'General case' 0 C--N 1.319 -0.752 0 CA-C-N 115.599 -0.728 . . . . 0.0 109.195 178.646 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.78 -37.45 51.48 Favored 'General case' 0 C--N 1.319 -0.73 0 CA-C-N 115.051 -0.977 . . . . 0.0 110.497 179.546 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.323 -0.565 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.481 179.306 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.8 pttm . . . . . 0 N--CA 1.487 1.385 0 N-CA-C 108.767 -0.827 . . . . 0.0 108.767 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -78.65 115.2 18.19 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.188 -0.46 . . . . 0.0 109.896 179.609 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -122.55 158.21 30.39 Favored 'General case' 0 C--O 1.234 0.276 0 N-CA-C 110.091 -0.337 . . . . 0.0 110.091 179.924 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.2 mt -112.69 -176.26 2.86 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 109.638 -0.504 . . . . 0.0 109.638 179.657 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -80.47 127.12 32.05 Favored 'General case' 0 C--N 1.323 -0.555 0 CA-C-N 116.071 -0.513 . . . . 0.0 109.83 179.346 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -170.8 171.05 6.26 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.651 -179.912 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -96.34 114.09 25.74 Favored 'General case' 0 C--N 1.329 -0.323 0 N-CA-C 109.524 -0.547 . . . . 0.0 109.524 179.088 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.474 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -59.28 -24.36 63.18 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 115.689 -0.687 . . . . 0.0 111.268 -179.027 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -71.35 -67.26 0.53 Allowed 'General case' 0 C--N 1.312 -1.057 0 CA-C-N 115.113 -0.949 . . . . 0.0 110.17 179.913 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.541 ' O ' ' N ' ' A' ' 14' ' ' HIS . 3.1 m-70 -49.85 -40.36 42.1 Favored 'General case' 0 CA--C 1.5 -0.945 0 N-CA-C 107.357 -1.349 . . . . 0.0 107.357 178.875 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.474 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -43.26 -44.64 5.45 Favored 'General case' 0 C--N 1.314 -0.945 0 CA-C-N 113.018 -1.901 . . . . 0.0 110.268 178.4 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.54 -47.73 58.94 Favored 'General case' 0 C--N 1.315 -0.901 0 CA-C-N 114.896 -1.047 . . . . 0.0 109.273 -179.442 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -60.23 -29.32 68.67 Favored 'General case' 0 C--N 1.315 -0.918 0 CA-C-N 114.691 -1.141 . . . . 0.0 108.766 178.723 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.632 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -70.61 -51.61 27.04 Favored 'General case' 0 C--N 1.318 -0.798 0 CA-C-N 114.731 -1.122 . . . . 0.0 109.945 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.632 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.8 OUTLIER -55.78 -37.28 68.36 Favored 'General case' 0 CA--C 1.492 -1.283 0 N-CA-C 106.015 -1.846 . . . . 0.0 106.015 177.544 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -66.1 -31.61 72.57 Favored 'General case' 0 C--N 1.311 -1.091 0 CA-C-N 112.972 -1.922 . . . . 0.0 110.059 -179.71 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.616 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -57.94 -50.27 73.95 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 115.469 -0.787 . . . . 0.0 110.857 -179.534 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.616 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 23.5 p80 -78.42 -42.92 28.71 Favored 'General case' 0 CA--C 1.498 -1.039 0 C-N-CA 119.013 -1.075 . . . . 0.0 108.859 179.416 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.535 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.3 OUTLIER -47.51 -33.52 6.42 Favored 'General case' 0 C--N 1.316 -0.882 0 N-CA-C 107.323 -1.362 . . . . 0.0 107.323 177.114 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.54 -63.53 1.05 Allowed 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 114.536 -1.211 . . . . 0.0 109.657 179.718 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -53.16 -46.25 68.8 Favored 'General case' 0 C--N 1.318 -0.803 0 CA-C-N 115.56 -0.746 . . . . 0.0 109.615 179.406 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.05 -36.7 68.33 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-N 115.314 -0.857 . . . . 0.0 110.956 -179.829 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 4.5 mp -86.7 -42.88 13.02 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-O 121.29 0.567 . . . . 0.0 110.664 -179.668 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.0 OUTLIER -72.05 -39.36 69.12 Favored 'General case' 0 C--N 1.315 -0.928 0 CA-C-N 115.219 -0.9 . . . . 0.0 112.062 -178.777 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.19 114.4 15.96 Favored 'General case' 0 C--N 1.32 -0.698 0 C-N-CA 120.67 -0.412 . . . . 0.0 111.082 -178.652 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.216 -0.678 0 CA-C-O 117.823 -1.084 . . . . 0.0 109.637 179.0 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.614 ' O ' ' N ' ' A' ' 3' ' ' ALA . 0.5 OUTLIER . . . . . 0 N--CA 1.486 1.369 0 N-CA-C 109.059 -0.719 . . . . 0.0 109.059 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.512 ' HG3' ' N ' ' A' ' 3' ' ' ALA . 8.7 pttm 53.74 -44.77 0.02 OUTLIER 'General case' 0 N--CA 1.471 0.615 0 C-N-CA 123.746 0.819 . . . . 0.0 112.915 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . 0.614 ' N ' ' O ' ' A' ' 1' ' ' LYS . . . -65.22 164.97 12.28 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-O 120.911 0.386 . . . . 0.0 110.333 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 3.9 tt -82.19 145.27 30.16 Favored 'General case' 0 C--N 1.324 -0.509 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.014 179.772 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 8.8 mt -115.5 168.41 10.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.232 179.375 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -117.2 -176.54 3.02 Favored 'General case' 0 C--N 1.325 -0.481 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.02 179.509 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -78.99 -172.21 2.98 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 116.299 -0.41 . . . . 0.0 110.129 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.427 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -135.76 -30.21 1.0 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 121.086 0.469 . . . . 0.0 111.485 -179.43 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.453 ' O ' ' N ' ' A' ' 12' ' ' LEU . 1.1 mm? -85.76 -58.29 2.71 Favored 'General case' 0 C--N 1.315 -0.917 0 CA-C-O 121.31 0.576 . . . . 0.0 110.945 -179.452 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.45 ' O ' ' N ' ' A' ' 14' ' ' HIS . 17.2 m170 -39.88 -36.36 0.44 Allowed 'General case' 0 C--N 1.317 -0.815 0 CA-C-O 122.458 1.123 . . . . 0.0 108.224 179.554 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.431 ' N ' ' C ' ' A' ' 9' ' ' LEU . 1.2 m-70 -43.08 -40.38 3.13 Favored 'General case' 0 C--N 1.314 -0.976 0 CA-C-N 113.01 -1.905 . . . . 0.0 110.774 178.429 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.453 ' N ' ' O ' ' A' ' 9' ' ' LEU . 6.5 mp -81.04 -44.17 18.45 Favored 'General case' 0 C--N 1.318 -0.792 0 CA-C-N 114.984 -1.007 . . . . 0.0 108.529 179.174 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -52.37 -31.16 32.4 Favored 'General case' 0 C--N 1.323 -0.572 0 N-CA-C 107.733 -1.21 . . . . 0.0 107.733 178.03 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.517 ' O ' ' HB3' ' A' ' 17' ' ' LEU . 3.1 t60 -68.61 -50.82 48.5 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 114.322 -1.308 . . . . 0.0 109.065 178.53 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.574 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -56.87 -34.66 68.05 Favored 'General case' 0 CA--C 1.498 -1.056 0 N-CA-C 106.301 -1.74 . . . . 0.0 106.301 177.138 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.406 ' O ' ' HB2' ' A' ' 20' ' ' ALA . . . -68.63 -31.61 70.89 Favored 'General case' 0 C--N 1.308 -1.198 0 CA-C-N 113.059 -1.882 . . . . 0.0 109.838 179.474 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.517 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -58.46 -49.57 76.86 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 115.693 -0.685 . . . . 0.0 110.962 -179.529 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.574 ' CD2' ' O ' ' A' ' 15' ' ' LEU . 25.9 p80 -76.04 -42.8 46.58 Favored 'General case' 0 CA--C 1.5 -0.957 0 C-N-CA 119.057 -1.057 . . . . 0.0 108.814 179.573 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.503 HD23 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.32 -33.69 9.31 Favored 'General case' 0 C--N 1.315 -0.891 0 N-CA-C 107.074 -1.454 . . . . 0.0 107.074 176.854 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.406 ' HB2' ' O ' ' A' ' 16' ' ' ALA . . . -70.48 -55.3 9.29 Favored 'General case' 0 CA--C 1.511 -0.542 0 CA-C-N 113.702 -1.59 . . . . 0.0 109.099 179.093 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -46.11 -52.06 12.82 Favored 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 114.817 -1.083 . . . . 0.0 108.651 178.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.78 -38.7 79.11 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 115.174 -0.921 . . . . 0.0 109.627 179.098 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.2 tp -64.17 -48.01 77.63 Favored 'General case' 0 C--N 1.322 -0.622 0 N-CA-C 108.804 -0.813 . . . . 0.0 108.804 178.611 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.8 -50.98 64.59 Favored 'General case' 0 C--N 1.32 -0.675 0 CA-C-N 114.646 -1.161 . . . . 0.0 109.888 179.077 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.605 ' HZ1' ' C ' ' A' ' 26' ' ' ALA . 3.7 tttm -164.44 128.63 2.6 Favored 'General case' 0 C--N 1.319 -0.744 0 CA-C-N 115.291 -0.868 . . . . 0.0 109.769 179.69 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.605 ' C ' ' HZ1' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.806 0 CA-C-O 117.853 -1.07 . . . . 0.0 109.992 179.762 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 7.7 mttp . . . . . 0 N--CA 1.486 1.359 0 N-CA-C 108.767 -0.827 . . . . 0.0 108.767 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 30.7 mtmm -88.76 -123.15 0.05 Allowed 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.111 -0.495 . . . . 0.0 109.875 179.399 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 46.95 30.71 1.3 Allowed 'General case' 0 C--O 1.237 0.395 0 CA-C-O 120.895 0.379 . . . . 0.0 111.277 179.448 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -88.07 176.1 7.45 Favored 'General case' 0 C--N 1.325 -0.492 0 C-N-CA 120.554 -0.458 . . . . 0.0 109.786 179.168 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 tp -112.35 129.09 56.42 Favored 'General case' 0 C--N 1.322 -0.601 0 CA-C-O 120.972 0.415 . . . . 0.0 109.981 179.544 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.5 ' O ' ' NE2' ' A' ' 11' ' ' HIS . . . -163.08 -164.28 0.95 Allowed 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 115.479 -0.782 . . . . 0.0 109.472 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 50.34 -159.62 0.08 Allowed 'General case' 0 C--N 1.329 -0.307 0 N-CA-C 109.664 -0.495 . . . . 0.0 109.664 179.899 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -161.82 -34.66 0.04 OUTLIER 'General case' 0 N--CA 1.465 0.281 0 C-N-CA 120.79 -0.364 . . . . 0.0 111.66 179.511 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.475 ' O ' ' N ' ' A' ' 12' ' ' LEU . 0.9 OUTLIER -95.37 -47.17 6.4 Favored 'General case' 0 C--N 1.32 -0.705 0 CA-C-O 121.064 0.459 . . . . 0.0 110.672 -179.173 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.439 ' C ' ' O ' ' A' ' 9' ' ' LEU . 12.5 m-70 -42.15 -36.11 1.1 Allowed 'General case' 0 C--N 1.32 -0.693 0 N-CA-C 107.312 -1.366 . . . . 0.0 107.312 179.116 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.5 ' NE2' ' O ' ' A' ' 6' ' ' ALA . 10.0 m-70 -40.26 -44.97 1.99 Allowed 'General case' 0 C--N 1.314 -0.951 0 CA-C-N 112.7 -2.045 . . . . 0.0 110.512 177.581 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.475 ' N ' ' O ' ' A' ' 9' ' ' LEU . 0.8 OUTLIER -73.79 -41.71 62.01 Favored 'General case' 0 C--N 1.314 -0.948 0 CA-C-N 113.897 -1.501 . . . . 0.0 109.253 -179.62 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.419 ' N ' ' O ' ' A' ' 10' ' ' HIS . . . -50.84 -30.69 15.06 Favored 'General case' 0 C--N 1.319 -0.758 0 CA-C-N 114.843 -1.071 . . . . 0.0 108.953 179.243 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.657 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -74.21 -51.77 14.44 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 114.883 -1.053 . . . . 0.0 109.334 179.228 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.657 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -55.69 -38.05 69.16 Favored 'General case' 0 CA--C 1.496 -1.096 0 N-CA-C 106.39 -1.707 . . . . 0.0 106.39 177.136 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.455 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -61.5 -32.58 72.61 Favored 'General case' 0 C--N 1.315 -0.928 0 CA-C-N 112.968 -1.924 . . . . 0.0 110.373 -179.482 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.568 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -59.72 -48.65 80.84 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.245 -179.926 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.629 ' CE1' HD12 ' A' ' 19' ' ' LEU . 24.0 p80 -80.91 -42.13 21.89 Favored 'General case' 0 CA--C 1.498 -1.033 0 C-N-CA 118.549 -1.26 . . . . 0.0 109.476 179.335 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.629 HD12 ' CE1' ' A' ' 18' ' ' HIS . 2.6 mp -52.18 -32.17 34.88 Favored 'General case' 0 C--N 1.31 -1.126 0 N-CA-C 107.512 -1.292 . . . . 0.0 107.512 176.592 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -61.59 -60.5 3.59 Favored 'General case' 0 CA--C 1.508 -0.654 0 CA-C-N 114.547 -1.206 . . . . 0.0 108.642 179.695 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.566 ' O ' ' N ' ' A' ' 25' ' ' LYS . 69.5 mt -53.5 -46.4 70.04 Favored 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 114.394 -1.276 . . . . 0.0 109.003 178.581 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.97 -44.93 74.86 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-N 114.653 -1.158 . . . . 0.0 110.314 179.456 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -70.4 -45.72 65.42 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-O 121.291 0.567 . . . . 0.0 110.05 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -72.61 -18.54 61.59 Favored 'General case' 0 C--N 1.32 -0.709 0 CA-C-N 115.507 -0.769 . . . . 0.0 110.585 -179.752 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.613 ' HZ2' ' C ' ' A' ' 26' ' ' ALA . 1.9 tptp 57.91 72.9 0.49 Allowed 'General case' 0 C--N 1.324 -0.529 0 CA-C-O 121.499 0.666 . . . . 0.0 109.388 -178.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.613 ' C ' ' HZ2' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.211 -0.956 0 CA-C-O 117.952 -1.023 . . . . 0.0 110.652 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.451 0 N-CA-C 109.043 -0.725 . . . . 0.0 109.043 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.5 mtpp -124.48 -178.88 4.26 Favored 'General case' 0 C--O 1.234 0.283 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.02 179.719 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 47.62 72.65 0.24 Allowed 'General case' 0 C--O 1.238 0.465 0 CA-C-O 121.037 0.446 . . . . 0.0 110.747 179.687 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.7 pp -153.13 -30.47 0.13 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.034 -0.53 . . . . 0.0 110.778 179.656 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -80.07 -166.71 1.08 Allowed 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.557 -179.697 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . 66.79 177.05 0.23 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.83 -0.623 . . . . 0.0 111.267 179.629 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -128.61 86.83 2.5 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.025 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.484 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -71.35 -15.67 62.4 Favored 'General case' 0 C--N 1.322 -0.588 0 CA-C-O 121.301 0.572 . . . . 0.0 111.126 -179.607 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.548 ' O ' ' N ' ' A' ' 12' ' ' LEU . 3.9 mt -76.15 -66.44 0.79 Allowed 'General case' 0 C--N 1.31 -1.127 0 CA-C-N 115.076 -0.966 . . . . 0.0 111.643 -179.066 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.44 ' C ' ' O ' ' A' ' 9' ' ' LEU . 2.3 m170 -35.4 -42.48 0.21 Allowed 'General case' 0 CA--C 1.51 -0.577 0 CA-C-O 122.224 1.011 . . . . 0.0 108.836 -179.631 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.484 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.5 OUTLIER -40.71 -45.81 2.48 Favored 'General case' 0 C--N 1.314 -0.958 0 CA-C-N 112.888 -1.96 . . . . 0.0 110.475 177.955 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.548 ' N ' ' O ' ' A' ' 9' ' ' LEU . 3.7 mm? -76.21 -45.81 31.32 Favored 'General case' 0 C--N 1.31 -1.135 0 CA-C-N 114.029 -1.441 . . . . 0.0 109.485 179.903 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -54.71 -34.4 62.35 Favored 'General case' 0 C--N 1.318 -0.791 0 CA-C-N 115.075 -0.966 . . . . 0.0 110.659 -179.661 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.63 ' CG ' ' N ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -69.2 -55.11 11.58 Favored 'General case' 0 C--N 1.318 -0.788 0 CA-C-O 121.991 0.9 . . . . 0.0 109.787 179.659 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.63 ' N ' ' CG ' ' A' ' 14' ' ' HIS . 12.7 tp -58.07 -39.23 77.98 Favored 'General case' 0 C--N 1.306 -1.311 0 N-CA-C 107.115 -1.439 . . . . 0.0 107.115 178.656 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.49 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -67.39 -32.76 73.88 Favored 'General case' 0 C--N 1.3 -1.58 0 CA-C-N 112.555 -2.112 . . . . 0.0 110.351 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.45 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.02 -50.29 73.17 Favored 'General case' 0 C--N 1.319 -0.739 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.809 -179.372 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.587 ' HE2' ' CD1' ' A' ' 15' ' ' LEU . 27.5 p80 -78.41 -40.49 35.78 Favored 'General case' 0 CA--C 1.498 -1.057 0 C-N-CA 118.697 -1.201 . . . . 0.0 109.024 179.836 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.514 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -49.54 -33.57 15.16 Favored 'General case' 0 C--N 1.315 -0.929 0 N-CA-C 107.039 -1.467 . . . . 0.0 107.039 176.818 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -61.39 -57.43 12.28 Favored 'General case' 0 CA--C 1.509 -0.61 0 CA-C-N 113.921 -1.491 . . . . 0.0 108.496 178.702 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.415 ' O ' ' N ' ' A' ' 25' ' ' LYS . 9.1 mp -52.28 -43.46 64.44 Favored 'General case' 0 C--N 1.315 -0.903 0 CA-C-N 114.695 -1.139 . . . . 0.0 108.772 178.484 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.28 -41.07 62.56 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.013 -0.994 . . . . 0.0 110.902 179.815 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 5.1 mp -61.13 -48.91 79.46 Favored 'General case' 0 C--N 1.325 -0.499 0 CA-C-O 121.615 0.722 . . . . 0.0 109.247 179.751 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -86.36 -88.69 0.12 Allowed 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 114.824 -1.08 . . . . 0.0 110.023 179.18 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.593 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -132.6 135.61 46.01 Favored 'General case' 0 C--N 1.322 -0.595 0 CA-C-N 115.734 -0.666 . . . . 0.0 109.467 178.972 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.429 ' C ' ' HZ2' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.793 0 CA-C-O 118.145 -0.931 . . . . 0.0 109.637 179.755 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.0 mttp . . . . . 0 N--CA 1.49 1.536 0 N-CA-C 108.509 -0.923 . . . . 0.0 108.509 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.36 -166.4 1.58 Allowed 'General case' 0 C--N 1.326 -0.428 0 N-CA-C 109.465 -0.569 . . . . 0.0 109.465 179.387 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -99.21 -169.01 1.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 109.061 -0.718 . . . . 0.0 109.061 178.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 10.2 mp -85.96 171.42 11.46 Favored 'General case' 0 C--N 1.323 -0.568 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 179.054 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.42 ' O ' ' N ' ' A' ' 7' ' ' LEU . 0.7 OUTLIER -58.81 142.25 50.85 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 107.954 -1.128 . . . . 0.0 107.954 178.604 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.493 ' O ' ' HB2' ' A' ' 7' ' ' LEU . . . 55.84 -94.0 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.349 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 -177.853 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.493 ' HB2' ' O ' ' A' ' 6' ' ' ALA . 0.1 OUTLIER 165.0 140.21 0.01 OUTLIER 'General case' 0 N--CA 1.466 0.339 0 O-C-N 123.522 0.514 . . . . 0.0 110.087 177.902 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.501 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -49.29 -26.03 2.76 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-O 121.093 0.473 . . . . 0.0 109.829 179.129 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.541 ' O ' ' N ' ' A' ' 12' ' ' LEU . 7.8 mt -81.77 -50.64 9.01 Favored 'General case' 0 C--N 1.32 -0.698 0 CA-C-N 115.41 -0.813 . . . . 0.0 110.282 179.609 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.587 ' O ' ' N ' ' A' ' 14' ' ' HIS . 2.0 m-70 -33.98 -40.85 0.09 Allowed 'General case' 0 CA--C 1.507 -0.685 0 CA-C-N 114.858 -1.064 . . . . 0.0 108.266 179.845 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.501 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 2.1 m-70 -36.87 -48.47 0.75 Allowed 'General case' 0 C--N 1.315 -0.931 0 CA-C-N 113.141 -1.845 . . . . 0.0 110.217 177.773 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.541 ' N ' ' O ' ' A' ' 9' ' ' LEU . 4.3 mm? -83.41 -45.8 13.26 Favored 'General case' 0 C--N 1.311 -1.101 0 CA-C-N 113.718 -1.583 . . . . 0.0 109.052 -179.79 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.403 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -50.34 -29.42 9.84 Favored 'General case' 0 C--N 1.319 -0.718 0 N-CA-C 108.394 -0.965 . . . . 0.0 108.394 178.652 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.655 ' CD2' HD11 ' A' ' 15' ' ' LEU . 5.1 t60 -69.63 -54.95 11.5 Favored 'General case' 0 C--N 1.322 -0.62 0 CA-C-N 114.449 -1.251 . . . . 0.0 109.009 179.035 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.655 HD11 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.26 -35.83 70.23 Favored 'General case' 0 CA--C 1.498 -1.029 0 N-CA-C 106.443 -1.688 . . . . 0.0 106.443 177.09 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -66.43 -31.27 71.93 Favored 'General case' 0 C--N 1.311 -1.074 0 CA-C-N 113.022 -1.899 . . . . 0.0 110.104 179.862 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.497 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.21 -51.74 68.67 Favored 'General case' 0 CA--C 1.51 -0.596 0 CA-C-N 115.523 -0.762 . . . . 0.0 110.294 -179.557 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.547 ' CD2' ' O ' ' A' ' 15' ' ' LEU . 26.0 p80 -74.84 -41.31 60.12 Favored 'General case' 0 CA--C 1.498 -1.052 0 C-N-CA 118.751 -1.18 . . . . 0.0 108.443 179.591 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.545 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -49.08 -32.89 10.51 Favored 'General case' 0 C--N 1.318 -0.801 0 N-CA-C 106.787 -1.56 . . . . 0.0 106.787 176.966 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -61.57 -59.65 4.9 Favored 'General case' 0 C--N 1.321 -0.643 0 CA-C-N 113.721 -1.581 . . . . 0.0 108.855 178.909 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 10.1 mp -48.86 -45.87 41.52 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-N 115.225 -0.898 . . . . 0.0 108.8 178.7 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.48 -41.0 98.49 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.233 -0.894 . . . . 0.0 109.059 178.635 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.432 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -61.34 -45.87 92.62 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-N 115.446 -0.797 . . . . 0.0 109.209 178.957 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.486 ' O ' ' HB2' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -56.65 -33.62 66.53 Favored 'General case' 0 C--N 1.323 -0.564 0 CA-C-N 115.186 -0.915 . . . . 0.0 109.351 179.514 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.486 ' HB2' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER 167.98 136.98 0.02 OUTLIER 'General case' 0 C--O 1.234 0.248 0 CA-C-N 115.168 -0.924 . . . . 0.0 109.957 179.318 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.216 -0.685 0 CA-C-O 118.009 -0.996 . . . . 0.0 109.645 179.273 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.465 0 N-CA-C 109.649 -0.5 . . . . 0.0 109.649 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.0 tmtp? -143.08 132.92 24.0 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 109.46 -0.57 . . . . 0.0 109.46 179.907 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -83.55 149.58 26.5 Favored 'General case' 0 C--N 1.33 -0.265 0 N-CA-C 109.946 -0.391 . . . . 0.0 109.946 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -99.75 -69.88 0.75 Allowed 'General case' 0 C--N 1.33 -0.243 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 179.22 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -102.53 112.46 25.21 Favored 'General case' 0 C--O 1.234 0.254 0 N-CA-C 109.187 -0.671 . . . . 0.0 109.187 178.853 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -137.12 -150.8 0.37 Allowed 'General case' 0 C--N 1.324 -0.501 0 CA-C-O 120.753 0.311 . . . . 0.0 110.407 -179.413 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.529 ' HB3' ' CD2' ' A' ' 10' ' ' HIS . 2.0 mm? -76.69 105.57 7.83 Favored 'General case' 0 C--N 1.327 -0.388 0 N-CA-C 109.426 -0.583 . . . . 0.0 109.426 179.397 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.508 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -109.52 -20.48 12.86 Favored 'General case' 0 N--CA 1.468 0.435 0 CA-C-O 121.107 0.479 . . . . 0.0 111.367 -178.891 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 12' ' ' LEU . 8.7 mp -84.33 -56.97 3.36 Favored 'General case' 0 C--N 1.313 -1.003 0 CA-C-N 115.616 -0.72 . . . . 0.0 111.281 -179.239 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.529 ' CD2' ' HB3' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -44.67 -31.72 1.26 Allowed 'General case' 0 C--N 1.319 -0.756 0 CA-C-O 122.533 1.158 . . . . 0.0 108.281 -179.924 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.529 ' N ' ' CD2' ' A' ' 10' ' ' HIS . 0.2 OUTLIER -44.46 -32.75 1.47 Allowed 'General case' 0 N--CA 1.44 -0.974 0 CA-C-N 113.204 -1.817 . . . . 0.0 109.243 177.659 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.443 ' N ' ' O ' ' A' ' 9' ' ' LEU . 7.1 mp -83.59 -43.11 16.01 Favored 'General case' 0 CA--C 1.505 -0.772 0 CA-C-N 114.239 -1.346 . . . . 0.0 108.089 179.268 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.474 ' N ' ' O ' ' A' ' 10' ' ' HIS . . . -54.74 -30.88 57.52 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-N 114.316 -1.311 . . . . 0.0 107.615 177.666 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.524 ' CD2' HD12 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -67.38 -51.34 53.21 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 114.507 -1.224 . . . . 0.0 109.174 178.69 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.642 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -59.0 -33.45 70.73 Favored 'General case' 0 CA--C 1.496 -1.133 0 N-CA-C 106.53 -1.656 . . . . 0.0 106.53 177.844 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -70.45 -29.16 65.66 Favored 'General case' 0 C--N 1.302 -1.466 0 CA-C-N 113.137 -1.847 . . . . 0.0 109.496 179.399 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.591 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.24 -51.46 69.47 Favored 'General case' 0 C--N 1.322 -0.63 0 CA-C-N 115.248 -0.887 . . . . 0.0 110.981 -179.458 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.642 ' CD2' ' HA ' ' A' ' 15' ' ' LEU . 31.5 p80 -73.2 -41.97 63.2 Favored 'General case' 0 CA--C 1.498 -1.049 0 C-N-CA 119.467 -0.893 . . . . 0.0 108.692 179.795 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.475 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -50.17 -32.8 17.13 Favored 'General case' 0 C--N 1.315 -0.925 0 N-CA-C 107.164 -1.421 . . . . 0.0 107.164 177.09 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -63.01 -59.95 4.12 Favored 'General case' 0 CA--C 1.509 -0.612 0 CA-C-N 114.092 -1.413 . . . . 0.0 108.482 178.653 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 64.1 mt -48.8 -47.62 42.01 Favored 'General case' 0 C--N 1.322 -0.61 0 CA-C-N 114.713 -1.13 . . . . 0.0 108.686 178.329 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.55 -53.3 48.11 Favored 'General case' 0 C--N 1.324 -0.519 0 CA-C-N 114.61 -1.177 . . . . 0.0 109.06 179.091 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -61.68 -48.03 82.65 Favored 'General case' 0 C--N 1.321 -0.673 0 CA-C-N 115.474 -0.785 . . . . 0.0 109.862 179.19 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.56 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -59.06 -28.39 66.42 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.358 -0.837 . . . . 0.0 110.484 -179.744 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp 59.93 -103.32 0.16 Allowed 'General case' 0 C--N 1.324 -0.506 0 CA-C-N 115.962 -0.563 . . . . 0.0 111.206 -179.866 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.545 ' C ' ' HZ3' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.866 0 CA-C-O 118.114 -0.946 . . . . 0.0 110.688 -179.717 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 30.6 mttm . . . . . 0 N--CA 1.482 1.128 0 N-CA-C 108.459 -0.941 . . . . 0.0 108.459 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 16.2 mtmm 62.08 171.01 0.13 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.581 179.867 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -78.28 94.68 4.85 Favored 'General case' 0 C--O 1.236 0.374 0 N-CA-C 108.936 -0.765 . . . . 0.0 108.936 179.05 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 68.4 mt -63.51 -159.71 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 116.108 -0.496 . . . . 0.0 109.89 -179.419 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 70.55 167.01 0.3 Allowed 'General case' 0 C--N 1.322 -0.599 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 -179.353 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -143.52 -156.58 0.7 Allowed 'General case' 0 C--N 1.323 -0.559 0 N-CA-C 110.172 -0.307 . . . . 0.0 110.172 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -77.86 136.66 38.1 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 109.476 -0.564 . . . . 0.0 109.476 179.326 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.518 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . 179.05 -31.08 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.323 0.582 . . . . 0.0 110.655 -179.923 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.1 tt -76.38 -62.44 1.62 Allowed 'General case' 0 C--N 1.312 -1.041 0 CA-C-N 115.377 -0.828 . . . . 0.0 110.247 179.515 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.442 ' O ' ' N ' ' A' ' 14' ' ' HIS . 72.0 m-70 -52.9 -38.66 61.98 Favored 'General case' 0 CA--C 1.505 -0.779 0 N-CA-C 107.188 -1.412 . . . . 0.0 107.188 179.109 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.518 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.8 OUTLIER -40.65 -41.84 1.59 Allowed 'General case' 0 C--N 1.314 -0.947 0 CA-C-N 112.925 -1.943 . . . . 0.0 109.699 177.658 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 16' ' ' ALA . 21.8 mt -78.81 -48.41 14.82 Favored 'General case' 0 C--N 1.319 -0.759 0 CA-C-N 114.577 -1.192 . . . . 0.0 108.949 179.828 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -50.45 -32.31 17.55 Favored 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.787 -1.097 . . . . 0.0 108.245 178.315 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.62 ' CD2' HD11 ' A' ' 15' ' ' LEU . 0.1 OUTLIER -69.02 -51.63 37.15 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 114.22 -1.354 . . . . 0.0 109.219 179.12 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.62 HD11 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.87 -35.66 71.29 Favored 'General case' 0 CA--C 1.5 -0.974 0 N-CA-C 106.245 -1.761 . . . . 0.0 106.245 177.244 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -67.11 -33.16 74.88 Favored 'General case' 0 C--N 1.311 -1.083 0 CA-C-N 113.092 -1.867 . . . . 0.0 109.924 -179.794 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.465 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -58.58 -50.64 73.07 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.483 -0.78 . . . . 0.0 110.564 -179.621 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.643 ' CE1' HD23 ' A' ' 19' ' ' LEU . 17.5 p80 -76.2 -41.17 50.33 Favored 'General case' 0 CA--C 1.497 -1.064 0 C-N-CA 118.74 -1.184 . . . . 0.0 109.093 179.769 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.643 HD23 ' CE1' ' A' ' 18' ' ' HIS . 0.8 OUTLIER -50.56 -32.77 19.5 Favored 'General case' 0 C--N 1.315 -0.933 0 N-CA-C 107.305 -1.369 . . . . 0.0 107.305 176.539 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.44 -60.0 2.62 Favored 'General case' 0 C--N 1.322 -0.593 0 CA-C-N 113.959 -1.473 . . . . 0.0 109.147 179.599 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.465 ' O ' ' N ' ' A' ' 25' ' ' LYS . 4.0 mm? -48.85 -43.21 38.55 Favored 'General case' 0 C--N 1.321 -0.663 0 CA-C-N 114.817 -1.083 . . . . 0.0 109.094 179.089 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.84 -48.44 59.93 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.203 -0.908 . . . . 0.0 109.284 179.125 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.26 -50.75 51.71 Favored 'General case' 0 C--N 1.322 -0.623 0 CA-C-N 115.065 -0.971 . . . . 0.0 108.784 178.807 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -52.23 -36.39 52.18 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 114.775 -1.102 . . . . 0.0 109.958 179.717 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.465 ' N ' ' O ' ' A' ' 21' ' ' LEU . 0.1 OUTLIER 49.67 -93.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.796 179.582 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.213 -0.857 0 CA-C-O 118.251 -0.881 . . . . 0.0 110.074 179.987 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 26.7 tttp . . . . . 0 N--CA 1.49 1.526 0 N-CA-C 109.542 -0.54 . . . . 0.0 109.542 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.76 139.11 33.78 Favored 'General case' 0 C--N 1.328 -0.335 0 N-CA-C 110.124 -0.324 . . . . 0.0 110.124 -179.438 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 63.35 120.98 0.02 OUTLIER 'General case' 0 N--CA 1.464 0.26 0 O-C-N 123.745 0.653 . . . . 0.0 110.724 179.863 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 3.5 pp -65.33 -178.26 0.48 Allowed 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 109.734 -0.469 . . . . 0.0 109.734 179.524 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.4 tp -92.84 123.14 35.9 Favored 'General case' 0 C--N 1.32 -0.689 0 C-N-CA 120.043 -0.663 . . . . 0.0 111.39 -179.627 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -133.86 -70.12 0.53 Allowed 'General case' 0 C--N 1.325 -0.496 0 CA-C-N 114.899 -1.046 . . . . 0.0 108.596 178.836 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.686 ' C ' ' H ' ' A' ' 9' ' ' LEU . 2.8 pp -75.77 179.41 5.47 Favored 'General case' 0 C--N 1.327 -0.388 0 N-CA-C 107.866 -1.161 . . . . 0.0 107.866 177.753 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.533 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . 69.98 -30.58 0.2 Allowed 'General case' 0 C--N 1.323 -0.548 0 CA-C-O 121.496 0.665 . . . . 0.0 109.593 -178.563 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.686 ' H ' ' C ' ' A' ' 7' ' ' LEU . 1.6 tt -92.84 -60.89 1.7 Allowed 'General case' 0 C--N 1.314 -0.973 0 CA-C-N 114.706 -1.133 . . . . 0.0 108.274 178.396 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.515 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.9 m-70 -55.78 -35.33 66.15 Favored 'General case' 0 CA--C 1.505 -0.778 0 N-CA-C 106.238 -1.764 . . . . 0.0 106.238 177.66 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.533 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 1.1 m170 -43.71 -39.27 3.57 Favored 'General case' 0 N--CA 1.442 -0.869 0 CA-C-N 112.651 -2.068 . . . . 0.0 110.183 177.87 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.0 mt -80.86 -46.29 15.51 Favored 'General case' 0 C--N 1.316 -0.889 0 CA-C-N 114.781 -1.1 . . . . 0.0 108.643 179.759 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -53.16 -33.27 51.81 Favored 'General case' 0 C--N 1.316 -0.862 0 CA-C-N 114.507 -1.224 . . . . 0.0 107.946 178.481 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.574 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -66.15 -51.1 61.08 Favored 'General case' 0 C--N 1.321 -0.658 0 CA-C-N 114.24 -1.345 . . . . 0.0 109.395 178.9 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.646 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -58.05 -36.03 72.19 Favored 'General case' 0 CA--C 1.492 -1.282 0 N-CA-C 106.504 -1.665 . . . . 0.0 106.504 177.775 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.405 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -67.47 -30.8 70.6 Favored 'General case' 0 C--N 1.311 -1.066 0 CA-C-N 112.714 -2.039 . . . . 0.0 109.594 179.744 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.604 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.2 -49.47 77.51 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.754 -179.583 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.646 ' CD2' ' HA ' ' A' ' 15' ' ' LEU . 19.6 p80 -76.08 -42.18 48.2 Favored 'General case' 0 CA--C 1.499 -1.013 0 C-N-CA 119.07 -1.052 . . . . 0.0 108.774 179.096 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.635 HD13 ' CE1' ' A' ' 18' ' ' HIS . 1.0 OUTLIER -51.33 -32.04 23.99 Favored 'General case' 0 C--N 1.311 -1.094 0 N-CA-C 107.071 -1.455 . . . . 0.0 107.071 176.211 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.405 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.61 -60.2 2.36 Favored 'General case' 0 CA--C 1.509 -0.612 0 CA-C-N 113.82 -1.537 . . . . 0.0 109.521 179.161 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.565 ' O ' ' N ' ' A' ' 25' ' ' LYS . 1.7 mm? -51.31 -43.52 61.7 Favored 'General case' 0 C--N 1.32 -0.685 0 CA-C-N 115.057 -0.974 . . . . 0.0 109.467 179.243 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.7 -40.03 78.56 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-N 115.399 -0.819 . . . . 0.0 109.773 179.375 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 28.4 mt -74.4 -55.69 5.7 Favored 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 115.265 -0.88 . . . . 0.0 109.26 179.013 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.592 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.0 OUTLIER -56.24 -38.0 70.51 Favored 'General case' 0 C--N 1.318 -0.765 0 CA-C-N 114.997 -1.001 . . . . 0.0 109.85 179.527 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER 87.76 108.24 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 CA-C-N 115.109 -0.951 . . . . 0.0 109.154 -178.574 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.21 -0.98 0 CA-C-O 118.591 -0.719 . . . . 0.0 109.443 -179.802 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.487 1.417 0 N-CA-C 108.912 -0.773 . . . . 0.0 108.912 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.19 134.38 34.32 Favored 'General case' 0 C--O 1.237 0.423 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.353 -179.56 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -84.62 147.21 27.09 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 116.167 -0.47 . . . . 0.0 109.756 179.522 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.48 ' O ' ' N ' ' A' ' 6' ' ' ALA . 88.2 mt -67.21 -81.6 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 109.49 -0.559 . . . . 0.0 109.49 179.617 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.438 ' C ' ' O ' ' A' ' 4' ' ' LEU . 7.3 mp 28.33 -89.08 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 115.425 -0.807 . . . . 0.0 112.063 179.229 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.48 ' N ' ' O ' ' A' ' 4' ' ' LEU . . . 66.17 -53.69 0.4 Allowed 'General case' 0 C--O 1.234 0.284 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.483 -179.507 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -70.79 64.12 0.3 Allowed 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.466 0.651 . . . . 0.0 109.774 179.632 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.472 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -115.99 -22.76 8.85 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 114.945 -1.025 . . . . 0.0 109.782 -179.87 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.538 ' O ' ' N ' ' A' ' 12' ' ' LEU . 4.7 mt -92.24 -52.88 4.47 Favored 'General case' 0 C--N 1.32 -0.696 0 CA-C-N 115.105 -0.952 . . . . 0.0 110.238 -179.522 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.474 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.4 m-70 -41.39 -33.72 0.44 Allowed 'General case' 0 C--N 1.321 -0.649 0 N-CA-C 107.324 -1.361 . . . . 0.0 107.324 178.472 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.472 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -40.33 -45.32 2.11 Favored 'General case' 0 C--N 1.317 -0.834 0 CA-C-N 113.18 -1.827 . . . . 0.0 109.396 177.269 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.538 ' N ' ' O ' ' A' ' 9' ' ' LEU . 18.5 mt -67.51 -49.3 64.06 Favored 'General case' 0 C--N 1.313 -0.98 0 CA-C-N 113.795 -1.548 . . . . 0.0 108.292 179.574 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.44 ' N ' ' O ' ' A' ' 10' ' ' HIS . . . -55.65 -30.38 60.89 Favored 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.211 -1.359 . . . . 0.0 108.875 178.442 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.612 ' CD2' HD12 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -71.87 -48.28 46.96 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-N 114.911 -1.04 . . . . 0.0 109.512 179.636 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.612 HD12 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -58.71 -33.14 69.86 Favored 'General case' 0 CA--C 1.498 -1.041 0 N-CA-C 106.33 -1.73 . . . . 0.0 106.33 176.821 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -71.71 -31.31 66.6 Favored 'General case' 0 C--N 1.306 -1.3 0 CA-C-N 112.885 -1.962 . . . . 0.0 109.503 179.554 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.485 HD22 ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -58.85 -50.2 74.87 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 115.679 -0.691 . . . . 0.0 110.825 -179.755 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.638 ' CE1' ' CD2' ' A' ' 19' ' ' LEU . 22.3 p80 -73.52 -43.02 61.0 Favored 'General case' 0 CA--C 1.501 -0.915 0 C-N-CA 118.885 -1.126 . . . . 0.0 108.656 179.643 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.638 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.4 OUTLIER -49.97 -31.4 12.53 Favored 'General case' 0 C--N 1.314 -0.941 0 N-CA-C 107.257 -1.386 . . . . 0.0 107.257 176.54 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -65.7 -61.02 2.32 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 113.819 -1.537 . . . . 0.0 108.257 178.881 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -51.8 -43.16 62.96 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-N 115.058 -0.974 . . . . 0.0 108.396 178.61 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.5 -42.46 82.8 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 114.736 -1.12 . . . . 0.0 108.674 178.48 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 12.0 tp -67.88 -51.17 51.22 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.571 -0.9 . . . . 0.0 108.571 178.474 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.32 -43.53 64.61 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.102 -0.954 . . . . 0.0 108.606 178.59 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.7 tttm 43.36 -152.94 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 114.542 -1.208 . . . . 0.0 112.104 178.284 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.215 -0.74 0 CA-C-N 115.509 -0.769 . . . . 0.0 109.086 -179.916 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 9.3 pttp . . . . . 0 N--CA 1.487 1.387 0 N-CA-C 108.922 -0.769 . . . . 0.0 108.922 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.6 tmtm? 57.01 -139.45 0.9 Allowed 'General case' 0 CA--C 1.53 0.208 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 -179.334 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -100.8 96.1 7.08 Favored 'General case' 0 C--N 1.325 -0.468 0 C-N-CA 120.925 -0.31 . . . . 0.0 110.242 179.665 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.493 ' O ' ' N ' ' A' ' 6' ' ' ALA . 2.6 tm? -58.3 135.95 57.26 Favored 'General case' 0 C--O 1.236 0.354 0 N-CA-C 108.013 -1.106 . . . . 0.0 108.013 178.926 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.553 ' O ' ' N ' ' A' ' 7' ' ' LEU . 3.5 tp 65.64 -61.52 0.25 Allowed 'General case' 0 N--CA 1.464 0.238 0 N-CA-C 108.839 -0.8 . . . . 0.0 108.839 -178.501 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.493 ' N ' ' O ' ' A' ' 4' ' ' LEU . . . 56.19 -65.91 0.02 OUTLIER 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.518 -0.765 . . . . 0.0 112.913 178.085 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.553 ' N ' ' O ' ' A' ' 5' ' ' LEU . 3.1 pp -56.53 165.79 1.05 Allowed 'General case' 0 C--N 1.322 -0.602 0 CA-C-O 121.758 0.79 . . . . 0.0 112.581 -177.319 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.406 ' HB1' HD12 ' A' ' 9' ' ' LEU . . . 170.9 -45.31 0.01 OUTLIER 'General case' 0 CA--C 1.517 -0.323 0 CA-C-N 114.381 -1.281 . . . . 0.0 108.651 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.545 ' O ' ' N ' ' A' ' 12' ' ' LEU . 1.6 mp -91.34 -48.72 6.75 Favored 'General case' 0 C--N 1.319 -0.727 0 CA-C-N 114.734 -1.121 . . . . 0.0 109.672 178.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.441 ' O ' ' N ' ' A' ' 14' ' ' HIS . 2.3 m-70 -38.44 -35.36 0.17 Allowed 'General case' 0 CA--C 1.508 -0.661 0 CA-C-O 122.344 1.069 . . . . 0.0 108.181 179.247 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.437 ' N ' ' C ' ' A' ' 9' ' ' LEU . 5.1 m-70 -39.27 -47.02 1.63 Allowed 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 113.195 -1.82 . . . . 0.0 109.111 177.112 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.545 ' N ' ' O ' ' A' ' 9' ' ' LEU . 2.0 mt -76.33 -47.47 23.41 Favored 'General case' 0 C--N 1.311 -1.067 0 CA-C-N 113.663 -1.608 . . . . 0.0 108.577 178.905 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.534 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -47.44 -33.31 5.95 Favored 'General case' 0 C--N 1.321 -0.64 0 CA-C-N 114.864 -1.062 . . . . 0.0 108.98 178.442 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.545 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -65.29 -55.58 17.52 Favored 'General case' 0 C--N 1.323 -0.579 0 CA-C-N 115.271 -0.877 . . . . 0.0 109.116 178.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.633 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.5 OUTLIER -60.08 -32.65 71.15 Favored 'General case' 0 CA--C 1.499 -1.01 0 N-CA-C 107.045 -1.465 . . . . 0.0 107.045 177.02 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.489 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -71.29 -27.25 63.29 Favored 'General case' 0 C--N 1.299 -1.588 0 CA-C-N 113.427 -1.715 . . . . 0.0 109.596 179.565 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.63 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -60.54 -49.25 78.28 Favored 'General case' 0 C--N 1.324 -0.524 0 CA-C-N 115.323 -0.853 . . . . 0.0 111.555 -179.182 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.633 ' CD2' ' O ' ' A' ' 15' ' ' LEU . 14.7 p80 -74.64 -43.01 57.47 Favored 'General case' 0 CA--C 1.503 -0.833 0 C-N-CA 119.01 -1.076 . . . . 0.0 109.211 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.54 ' HG ' ' CE1' ' A' ' 18' ' ' HIS . 72.1 mt -58.74 -28.5 65.92 Favored 'General case' 0 C--N 1.312 -1.045 0 N-CA-C 107.382 -1.34 . . . . 0.0 107.382 177.008 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.483 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -68.6 -59.14 3.35 Favored 'General case' 0 CA--C 1.508 -0.641 0 CA-C-N 114.0 -1.454 . . . . 0.0 109.001 179.449 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.557 ' O ' ' N ' ' A' ' 25' ' ' LYS . 18.3 tp -48.59 -50.14 33.74 Favored 'General case' 0 C--N 1.318 -0.764 0 CA-C-N 115.024 -0.989 . . . . 0.0 109.1 179.068 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.77 -34.78 67.93 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 115.012 -0.995 . . . . 0.0 110.057 179.148 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.54 -47.62 83.58 Favored 'General case' 0 C--N 1.322 -0.605 0 CA-C-N 115.786 -0.643 . . . . 0.0 109.608 179.473 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.52 -63.62 1.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.127 179.149 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.557 ' N ' ' O ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -98.4 90.65 4.86 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-N 115.68 -0.691 . . . . 0.0 109.803 179.174 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.213 -0.822 0 CA-C-O 118.012 -0.994 . . . . 0.0 109.999 -179.9 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.488 1.446 0 N-CA-C 108.581 -0.896 . . . . 0.0 108.581 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.62 -77.12 0.04 OUTLIER 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 116.325 -0.398 . . . . 0.0 110.383 -179.844 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 53.25 -165.17 0.08 Allowed 'General case' 0 C--N 1.321 -0.659 0 CA-C-N 116.444 -0.343 . . . . 0.0 110.239 -179.746 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.586 ' N ' ' CD1' ' A' ' 4' ' ' LEU . 0.0 OUTLIER -108.34 2.34 22.47 Favored 'General case' 0 C--N 1.328 -0.349 0 C-N-CA 120.834 -0.347 . . . . 0.0 110.604 179.913 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -92.58 163.92 13.62 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.281 179.894 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -146.79 168.7 20.75 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.893 -0.594 . . . . 0.0 109.683 179.323 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.526 ' HB3' ' HB2' ' A' ' 10' ' ' HIS . 3.5 mm? -77.44 73.47 4.01 Favored 'General case' 0 C--N 1.326 -0.45 0 C-N-CA 120.532 -0.467 . . . . 0.0 110.402 -179.768 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.51 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -49.67 -20.12 0.74 Allowed 'General case' 0 CA--C 1.518 -0.284 0 CA-C-N 115.727 -0.669 . . . . 0.0 110.643 179.664 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.403 ' O ' ' N ' ' A' ' 12' ' ' LEU . 8.9 mp -79.35 -65.7 0.97 Allowed 'General case' 0 C--N 1.312 -1.023 0 CA-C-N 115.213 -0.903 . . . . 0.0 110.474 179.686 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.526 ' HB2' ' HB3' ' A' ' 7' ' ' LEU . 10.3 m170 -45.17 -34.56 2.77 Favored 'General case' 0 CA--C 1.502 -0.885 0 N-CA-C 108.167 -1.049 . . . . 0.0 108.167 179.697 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.51 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -40.63 -43.14 1.85 Allowed 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 113.413 -1.722 . . . . 0.0 109.28 177.711 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.439 ' O ' ' N ' ' A' ' 16' ' ' ALA . 6.3 mp -78.27 -47.23 18.32 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 114.326 -1.306 . . . . 0.0 108.939 179.188 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.472 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -50.68 -30.34 13.41 Favored 'General case' 0 C--N 1.321 -0.654 0 N-CA-C 108.57 -0.9 . . . . 0.0 108.57 178.391 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.577 ' CD2' HD12 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -67.22 -55.43 14.06 Favored 'General case' 0 CA--C 1.509 -0.614 0 CA-C-N 114.695 -1.139 . . . . 0.0 109.18 179.08 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.577 HD12 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.39 -34.16 72.1 Favored 'General case' 0 CA--C 1.5 -0.965 0 N-CA-C 107.056 -1.461 . . . . 0.0 107.056 177.332 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -70.54 -27.24 64.0 Favored 'General case' 0 C--N 1.306 -1.314 0 CA-C-N 113.209 -1.814 . . . . 0.0 109.961 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.616 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -63.73 -50.51 68.83 Favored 'General case' 0 C--N 1.318 -0.768 0 CA-C-N 115.122 -0.944 . . . . 0.0 111.135 -179.073 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.675 ' CE1' HD22 ' A' ' 19' ' ' LEU . 13.6 p80 -75.55 -38.34 59.32 Favored 'General case' 0 C--N 1.316 -0.861 0 C-N-CA 119.271 -0.972 . . . . 0.0 108.894 179.473 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.675 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.9 OUTLIER -50.51 -31.54 15.75 Favored 'General case' 0 C--N 1.318 -0.786 0 N-CA-C 106.899 -1.519 . . . . 0.0 106.899 176.569 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -66.95 -56.87 8.31 Favored 'General case' 0 C--N 1.324 -0.53 0 CA-C-N 113.588 -1.642 . . . . 0.0 109.183 179.35 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.8 mt -52.94 -49.7 65.51 Favored 'General case' 0 C--N 1.317 -0.837 0 CA-C-N 114.912 -1.04 . . . . 0.0 109.033 178.869 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.99 -32.42 33.72 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 114.757 -1.111 . . . . 0.0 109.814 179.409 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 20.1 tp -77.89 -47.24 19.19 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.323 -0.853 . . . . 0.0 109.237 179.083 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.96 -47.92 70.84 Favored 'General case' 0 C--N 1.317 -0.846 0 CA-C-N 114.581 -1.19 . . . . 0.0 111.219 -179.723 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.501 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -117.73 136.75 53.16 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.45 -179.53 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.499 ' C ' ' HZ1' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.861 0 CA-C-O 118.152 -0.927 . . . . 0.0 109.509 179.215 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.7 tttm . . . . . 0 N--CA 1.49 1.526 0 N-CA-C 109.065 -0.717 . . . . 0.0 109.065 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.55 159.79 26.59 Favored 'General case' 0 C--O 1.234 0.283 0 N-CA-C 110.147 -0.316 . . . . 0.0 110.147 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -84.49 147.13 27.23 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-N 116.365 -0.38 . . . . 0.0 110.384 -179.898 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -165.47 -164.07 0.72 Allowed 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.238 -0.437 . . . . 0.0 109.937 179.539 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.52 ' O ' ' N ' ' A' ' 7' ' ' LEU . 20.6 mt -77.88 -150.82 0.04 OUTLIER 'General case' 0 C--N 1.327 -0.37 0 CA-C-O 120.879 0.371 . . . . 0.0 110.328 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.533 ' HB1' ' CD2' ' A' ' 10' ' ' HIS . . . -64.7 62.3 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.302 -0.408 . . . . 0.0 110.859 -179.777 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.626 ' C ' ' H ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -62.46 151.86 36.07 Favored 'General case' 0 C--N 1.328 -0.335 0 N-CA-C 109.593 -0.521 . . . . 0.0 109.593 179.561 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.442 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . 72.69 -25.23 0.19 Allowed 'General case' 0 CA--C 1.516 -0.341 0 CA-C-O 121.421 0.629 . . . . 0.0 110.083 -179.394 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.626 ' H ' ' C ' ' A' ' 7' ' ' LEU . 5.5 mp -89.44 -61.68 1.64 Allowed 'General case' 0 C--N 1.312 -1.048 0 CA-C-N 115.174 -0.921 . . . . 0.0 108.867 178.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.533 ' CD2' ' HB1' ' A' ' 6' ' ' ALA . 8.0 m170 -45.34 -36.19 4.02 Favored 'General case' 0 CA--C 1.506 -0.718 0 N-CA-C 107.319 -1.363 . . . . 0.0 107.319 178.065 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.442 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.8 OUTLIER -41.06 -41.75 1.78 Allowed 'General case' 0 C--N 1.313 -1.003 0 CA-C-N 112.934 -1.939 . . . . 0.0 110.382 178.126 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 65.8 mt -78.57 -46.91 18.31 Favored 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 114.616 -1.175 . . . . 0.0 108.826 179.787 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -53.93 -29.74 43.53 Favored 'General case' 0 C--N 1.316 -0.849 0 CA-C-N 114.428 -1.26 . . . . 0.0 108.519 178.803 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.511 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 2.5 t60 -67.98 -50.24 56.86 Favored 'General case' 0 C--N 1.319 -0.744 0 CA-C-N 114.232 -1.349 . . . . 0.0 109.245 178.732 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.612 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -58.12 -35.54 71.63 Favored 'General case' 0 CA--C 1.498 -1.041 0 N-CA-C 106.373 -1.714 . . . . 0.0 106.373 177.074 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.442 ' O ' ' HB2' ' A' ' 20' ' ' ALA . . . -67.85 -29.45 68.6 Favored 'General case' 0 C--N 1.307 -1.255 0 CA-C-N 112.906 -1.952 . . . . 0.0 109.701 179.88 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.653 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.03 -51.04 70.9 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.377 -0.829 . . . . 0.0 110.887 -179.709 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.653 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 16.8 p80 -73.59 -41.63 62.6 Favored 'General case' 0 CA--C 1.496 -1.121 0 C-N-CA 119.14 -1.024 . . . . 0.0 109.191 179.664 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.642 HD13 ' CE1' ' A' ' 18' ' ' HIS . 0.9 OUTLIER -50.4 -32.33 17.32 Favored 'General case' 0 C--N 1.31 -1.132 0 N-CA-C 107.06 -1.459 . . . . 0.0 107.06 175.919 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.442 ' HB2' ' O ' ' A' ' 16' ' ' ALA . . . -67.84 -60.55 2.43 Favored 'General case' 0 CA--C 1.508 -0.66 0 CA-C-N 113.567 -1.651 . . . . 0.0 108.651 178.485 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 95.3 mt -49.06 -48.27 44.19 Favored 'General case' 0 C--N 1.318 -0.788 0 CA-C-N 114.802 -1.09 . . . . 0.0 109.204 178.562 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.92 -34.08 40.0 Favored 'General case' 0 C--N 1.321 -0.633 0 CA-C-N 114.721 -1.127 . . . . 0.0 109.84 179.46 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -84.48 -52.9 5.8 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-N 115.556 -0.747 . . . . 0.0 109.115 178.881 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.538 ' NZ ' ' O ' ' A' ' 25' ' ' LYS . 0.1 OUTLIER -50.31 -51.97 40.7 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 115.34 -0.846 . . . . 0.0 109.154 178.796 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.538 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER 56.51 110.05 0.01 OUTLIER 'General case' 0 C--N 1.321 -0.673 0 CA-C-N 114.446 -1.252 . . . . 0.0 112.011 179.143 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.419 ' C ' ' HZ2' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.215 -0.76 0 CA-C-O 118.417 -0.802 . . . . 0.0 111.279 179.197 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.485 1.321 0 N-CA-C 109.157 -0.683 . . . . 0.0 109.157 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.5 mtpp -171.26 147.03 2.44 Favored 'General case' 0 C--N 1.327 -0.407 0 N-CA-C 109.405 -0.591 . . . . 0.0 109.405 179.715 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -81.53 50.57 1.5 Allowed 'General case' 0 C--N 1.323 -0.563 0 CA-C-O 120.808 0.337 . . . . 0.0 110.363 179.666 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.41 ' N ' HD11 ' A' ' 4' ' ' LEU . 0.1 OUTLIER -70.23 -169.01 0.26 Allowed 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.132 179.78 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 16.3 mt 65.28 179.12 0.19 Allowed 'General case' 0 C--N 1.33 -0.261 0 N-CA-C 109.724 -0.472 . . . . 0.0 109.724 -179.164 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . 59.48 -165.11 0.2 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.279 179.911 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.419 ' C ' ' N ' ' A' ' 9' ' ' LEU . 0.9 OUTLIER -107.04 97.88 7.61 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 116.406 -0.361 . . . . 0.0 110.17 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.479 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -48.34 -20.16 0.37 Allowed 'General case' 0 N--CA 1.466 0.367 0 CA-C-O 121.827 0.822 . . . . 0.0 109.882 179.49 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 12' ' ' LEU . 3.7 mp -80.09 -64.75 1.12 Allowed 'General case' 0 C--N 1.312 -1.058 0 CA-C-N 114.373 -1.285 . . . . 0.0 109.459 178.918 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.455 ' O ' ' N ' ' A' ' 14' ' ' HIS . 11.0 m170 -45.57 -37.06 5.12 Favored 'General case' 0 CA--C 1.506 -0.738 0 N-CA-C 107.437 -1.32 . . . . 0.0 107.437 178.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.479 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -41.36 -40.52 1.72 Allowed 'General case' 0 C--N 1.319 -0.757 0 CA-C-N 113.306 -1.77 . . . . 0.0 109.759 177.728 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.437 ' HA ' HD22 ' A' ' 15' ' ' LEU . 3.4 mm? -83.02 -44.73 14.89 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 114.725 -1.125 . . . . 0.0 109.204 179.385 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -53.49 -30.33 40.63 Favored 'General case' 0 C--N 1.321 -0.655 0 N-CA-C 108.243 -1.021 . . . . 0.0 108.243 178.667 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.596 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.1 OUTLIER -73.03 -49.57 28.0 Favored 'General case' 0 CA--C 1.509 -0.601 0 CA-C-N 114.111 -1.404 . . . . 0.0 109.25 179.013 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.596 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -57.48 -35.04 69.68 Favored 'General case' 0 CA--C 1.495 -1.143 0 N-CA-C 106.171 -1.789 . . . . 0.0 106.171 177.245 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.456 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -68.46 -32.82 73.1 Favored 'General case' 0 C--N 1.311 -1.107 0 CA-C-N 112.697 -2.047 . . . . 0.0 109.674 179.484 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.481 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.66 -49.44 76.47 Favored 'General case' 0 C--N 1.322 -0.622 0 CA-C-N 115.981 -0.554 . . . . 0.0 110.457 -179.771 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.591 ' CD2' ' HA ' ' A' ' 15' ' ' LEU . 25.4 p80 -75.52 -45.05 40.38 Favored 'General case' 0 CA--C 1.499 -1.004 0 C-N-CA 118.833 -1.147 . . . . 0.0 108.732 179.191 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.586 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.3 OUTLIER -49.37 -32.57 11.7 Favored 'General case' 0 C--N 1.314 -0.965 0 N-CA-C 107.581 -1.266 . . . . 0.0 107.581 176.842 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.456 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.28 -60.98 1.99 Allowed 'General case' 0 C--N 1.319 -0.75 0 CA-C-N 113.806 -1.543 . . . . 0.0 109.179 179.631 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -49.58 -43.12 46.04 Favored 'General case' 0 C--N 1.314 -0.954 0 CA-C-N 115.472 -0.785 . . . . 0.0 109.001 179.032 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.449 ' HA ' ' O ' ' A' ' 25' ' ' LYS . . . -56.2 -40.97 74.85 Favored 'General case' 0 C--N 1.324 -0.535 0 CA-C-N 114.73 -1.123 . . . . 0.0 110.218 179.164 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.03 -41.09 77.95 Favored 'General case' 0 C--N 1.321 -0.645 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.023 179.57 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.7 mtmt -84.97 -42.71 14.67 Favored 'General case' 0 C--N 1.317 -0.816 0 CA-C-N 114.68 -1.146 . . . . 0.0 111.16 -179.333 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.449 ' O ' ' HA ' ' A' ' 22' ' ' ALA . 0.6 OUTLIER -130.09 120.84 25.28 Favored 'General case' 0 C--N 1.322 -0.598 0 CA-C-N 116.368 -0.378 . . . . 0.0 111.464 -179.073 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.216 -0.704 0 CA-C-O 118.297 -0.858 . . . . 0.0 110.09 179.463 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.3 mmtp . . . . . 0 N--CA 1.486 1.367 0 N-CA-C 108.613 -0.884 . . . . 0.0 108.613 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.441 ' C ' ' H ' ' A' ' 4' ' ' LEU . 0.0 OUTLIER 58.42 177.8 0.06 Allowed 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.104 0.478 . . . . 0.0 111.215 179.657 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -70.47 43.24 0.06 Allowed 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.454 -179.629 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.441 ' H ' ' C ' ' A' ' 2' ' ' LYS . 4.0 pp -141.26 -168.55 2.65 Favored 'General case' 0 C--N 1.325 -0.5 0 N-CA-C 109.846 -0.427 . . . . 0.0 109.846 179.079 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.8 tt -148.84 151.57 34.96 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 109.751 -0.463 . . . . 0.0 109.751 -179.922 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -69.56 64.24 0.18 Allowed 'General case' 0 C--N 1.327 -0.396 0 CA-C-O 120.879 0.371 . . . . 0.0 110.194 179.8 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.425 ' CD2' ' H ' ' A' ' 7' ' ' LEU . 1.7 pt? -79.99 -178.49 6.51 Favored 'General case' 0 C--N 1.326 -0.435 0 CA-C-N 115.958 -0.565 . . . . 0.0 110.642 -179.547 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.477 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -110.08 -10.49 14.68 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-O 121.483 0.659 . . . . 0.0 111.0 -179.467 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.447 ' O ' ' N ' ' A' ' 12' ' ' LEU . 0.5 OUTLIER -67.21 -69.96 0.28 Allowed 'General case' 0 C--N 1.306 -1.306 0 CA-C-N 115.226 -0.897 . . . . 0.0 110.763 -178.978 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.401 ' HB2' HD23 ' A' ' 7' ' ' LEU . 37.6 m-70 -45.7 -43.11 12.46 Favored 'General case' 0 CA--C 1.506 -0.725 0 N-CA-C 107.61 -1.256 . . . . 0.0 107.61 179.014 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.477 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -41.71 -45.96 3.64 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 113.094 -1.866 . . . . 0.0 109.81 178.031 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.517 ' O ' ' N ' ' A' ' 16' ' ' ALA . 0.4 OUTLIER -80.5 -45.97 16.61 Favored 'General case' 0 C--N 1.314 -0.951 0 CA-C-N 114.283 -1.326 . . . . 0.0 109.794 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -51.6 -40.03 59.08 Favored 'General case' 0 C--N 1.318 -0.775 0 CA-C-N 115.424 -0.807 . . . . 0.0 110.245 179.547 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.609 ' CD2' HD11 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -76.25 -41.5 48.87 Favored 'General case' 0 C--N 1.32 -0.705 0 CA-C-N 115.872 -0.604 . . . . 0.0 109.669 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.644 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -58.06 -36.97 73.55 Favored 'General case' 0 CA--C 1.503 -0.849 0 N-CA-C 105.763 -1.94 . . . . 0.0 105.763 176.178 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.517 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -63.77 -29.36 70.58 Favored 'General case' 0 C--N 1.315 -0.935 0 CA-C-N 112.561 -2.109 . . . . 0.0 109.634 -179.911 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.62 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.13 -47.3 86.87 Favored 'General case' 0 C--N 1.318 -0.77 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.281 -179.785 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.644 ' CD2' ' HA ' ' A' ' 15' ' ' LEU . 26.4 p80 -80.97 -46.44 15.1 Favored 'General case' 0 CA--C 1.498 -1.042 0 C-N-CA 119.124 -1.031 . . . . 0.0 109.346 179.133 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.618 ' HG ' ' CE1' ' A' ' 18' ' ' HIS . 65.7 mt -49.62 -32.84 13.84 Favored 'General case' 0 C--N 1.313 -0.993 0 N-CA-C 107.395 -1.335 . . . . 0.0 107.395 177.287 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.413 ' HB2' ' O ' ' A' ' 17' ' ' LEU . . . -61.66 -60.96 2.89 Favored 'General case' 0 CA--C 1.51 -0.582 0 CA-C-N 113.92 -1.491 . . . . 0.0 109.109 179.497 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 21.9 mt -47.79 -49.76 27.86 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 115.429 -0.805 . . . . 0.0 109.487 179.183 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.49 -43.18 62.13 Favored 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 114.831 -1.077 . . . . 0.0 110.212 179.426 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 18.6 mt -76.39 -50.49 14.06 Favored 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 115.749 -0.66 . . . . 0.0 109.272 179.221 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.2 tmmm? -48.22 -51.19 26.49 Favored 'General case' 0 C--N 1.32 -0.693 0 CA-C-N 114.889 -1.051 . . . . 0.0 110.05 179.845 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.07 98.41 4.13 Favored 'General case' 0 C--N 1.319 -0.723 0 CA-C-N 115.365 -0.834 . . . . 0.0 110.791 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.216 -0.701 0 CA-C-O 118.178 -0.915 . . . . 0.0 110.281 179.295 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.1 mttp . . . . . 0 N--CA 1.483 1.2 0 N-CA-C 108.673 -0.862 . . . . 0.0 108.673 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.446 ' CD ' ' H ' ' A' ' 3' ' ' ALA . 0.1 OUTLIER -173.77 -169.4 0.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 109.378 -0.601 . . . . 0.0 109.378 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . 0.446 ' H ' ' CD ' ' A' ' 2' ' ' LYS . . . -65.87 137.06 56.94 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-N 116.298 -0.41 . . . . 0.0 109.917 179.578 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.9 tp 63.52 -148.09 0.32 Allowed 'General case' 0 C--N 1.33 -0.266 0 N-CA-C 110.068 -0.345 . . . . 0.0 110.068 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 13.1 tp -171.28 135.44 0.96 Allowed 'General case' 0 C--N 1.329 -0.294 0 N-CA-C 109.685 -0.487 . . . . 0.0 109.685 179.875 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.12 94.3 0.02 OUTLIER 'General case' 0 C--O 1.234 0.249 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.469 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.502 ' C ' ' H ' ' A' ' 9' ' ' LEU . 1.5 mp -107.99 174.5 5.85 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 116.384 -0.371 . . . . 0.0 110.102 179.77 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.508 ' CA ' ' HB2' ' A' ' 11' ' ' HIS . . . 77.06 -26.69 0.18 Allowed 'General case' 0 CA--C 1.513 -0.455 0 CA-C-O 121.193 0.52 . . . . 0.0 110.458 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.502 ' H ' ' C ' ' A' ' 7' ' ' LEU . 4.6 mp -64.22 -73.04 0.13 Allowed 'General case' 0 C--N 1.313 -0.988 0 CA-C-N 115.343 -0.844 . . . . 0.0 110.348 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.475 ' CG ' ' N ' ' A' ' 11' ' ' HIS . 2.5 p80 -62.98 -35.79 81.36 Favored 'General case' 0 C--N 1.314 -0.966 0 N-CA-C 107.255 -1.387 . . . . 0.0 107.255 178.904 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.508 ' HB2' ' CA ' ' A' ' 8' ' ' ALA . 0.7 OUTLIER -51.6 -29.16 16.43 Favored 'General case' 0 C--N 1.306 -1.297 0 CA-C-N 112.714 -2.039 . . . . 0.0 108.665 177.389 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.42 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.6 tp -78.15 -43.62 28.24 Favored 'General case' 0 CA--C 1.5 -0.965 0 CA-C-N 114.891 -1.05 . . . . 0.0 108.42 179.737 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -54.73 -31.21 57.98 Favored 'General case' 0 C--N 1.311 -1.082 0 CA-C-N 113.909 -1.496 . . . . 0.0 108.554 179.03 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.608 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.4 OUTLIER -68.61 -51.91 37.24 Favored 'General case' 0 C--N 1.321 -0.63 0 CA-C-N 114.491 -1.231 . . . . 0.0 109.384 178.878 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.608 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -57.75 -38.03 74.67 Favored 'General case' 0 CA--C 1.498 -1.05 0 N-CA-C 106.369 -1.715 . . . . 0.0 106.369 177.108 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.451 ' HA ' ' HB2' ' A' ' 19' ' ' LEU . . . -63.92 -29.47 70.64 Favored 'General case' 0 C--N 1.313 -1.014 0 CA-C-N 112.922 -1.945 . . . . 0.0 109.977 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.638 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.52 -51.88 66.8 Favored 'General case' 0 C--N 1.321 -0.634 0 CA-C-N 115.369 -0.832 . . . . 0.0 110.828 -179.782 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.638 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 15.6 p80 -77.82 -38.47 46.32 Favored 'General case' 0 CA--C 1.499 -1.01 0 C-N-CA 119.255 -0.978 . . . . 0.0 109.004 179.523 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.636 HD23 ' CE1' ' A' ' 18' ' ' HIS . 1.0 OUTLIER -49.77 -32.3 13.51 Favored 'General case' 0 C--N 1.315 -0.9 0 N-CA-C 106.86 -1.533 . . . . 0.0 106.86 176.738 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -67.49 -59.66 3.19 Favored 'General case' 0 CA--C 1.513 -0.474 0 CA-C-N 114.062 -1.426 . . . . 0.0 108.955 178.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.8 mt -48.38 -49.48 34.5 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 114.766 -1.106 . . . . 0.0 108.622 178.665 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.15 -42.26 76.7 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 114.728 -1.123 . . . . 0.0 109.653 178.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.57 -49.73 75.49 Favored 'General case' 0 C--N 1.324 -0.529 0 CA-C-N 115.304 -0.862 . . . . 0.0 108.89 178.684 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.56 -33.35 73.71 Favored 'General case' 0 C--N 1.321 -0.642 0 CA-C-N 115.165 -0.925 . . . . 0.0 109.766 179.111 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 62.44 143.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.304 -0.862 . . . . 0.0 111.333 179.763 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.212 -0.888 0 CA-C-O 118.217 -0.896 . . . . 0.0 110.222 179.679 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.3 mttm . . . . . 0 N--CA 1.487 1.414 0 N-CA-C 108.454 -0.943 . . . . 0.0 108.454 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 66.03 99.27 0.04 OUTLIER 'General case' 0 C--O 1.234 0.25 0 N-CA-C 109.55 -0.537 . . . . 0.0 109.55 -179.226 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -74.42 -84.08 0.05 OUTLIER 'General case' 0 C--O 1.238 0.464 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.027 -179.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 4.3 pp -65.68 -177.8 0.49 Allowed 'General case' 0 C--O 1.234 0.261 0 CA-C-N 115.882 -0.599 . . . . 0.0 111.083 -179.648 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.416 ' CD1' ' C ' ' A' ' 5' ' ' LEU . 3.3 tm? -130.86 -61.54 0.94 Allowed 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 115.589 -0.732 . . . . 0.0 109.628 179.786 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -120.28 149.64 41.97 Favored 'General case' 0 C--O 1.235 0.316 0 CA-C-N 116.157 -0.474 . . . . 0.0 109.848 179.39 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 8.0 mt -61.69 162.97 7.78 Favored 'General case' 0 C--N 1.327 -0.411 0 N-CA-C 109.991 -0.374 . . . . 0.0 109.991 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.412 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -136.34 -49.58 0.67 Allowed 'General case' 0 C--N 1.324 -0.515 0 C-N-CA 120.668 -0.413 . . . . 0.0 111.718 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.444 ' C ' ' N ' ' A' ' 11' ' ' HIS . 0.7 OUTLIER -87.79 -49.57 7.03 Favored 'General case' 0 C--N 1.316 -0.891 0 CA-C-O 121.22 0.533 . . . . 0.0 110.503 -179.448 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.476 ' O ' ' N ' ' A' ' 14' ' ' HIS . 6.2 m-70 -38.87 -35.81 0.23 Allowed 'General case' 0 CA--C 1.509 -0.617 0 CA-C-N 115.01 -0.995 . . . . 0.0 108.457 179.744 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.444 ' N ' ' C ' ' A' ' 9' ' ' LEU . 3.7 m-70 -37.74 -47.29 0.98 Allowed 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 113.21 -1.814 . . . . 0.0 109.76 177.552 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 16' ' ' ALA . 55.5 mt -84.71 -46.76 11.13 Favored 'General case' 0 CA--C 1.496 -1.122 0 CA-C-N 113.569 -1.651 . . . . 0.0 108.974 -179.929 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -45.73 -30.84 1.73 Allowed 'General case' 0 C--N 1.314 -0.963 0 N-CA-C 108.462 -0.94 . . . . 0.0 108.462 178.922 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.583 ' CD2' HD13 ' A' ' 15' ' ' LEU . 9.5 t60 -71.18 -56.17 6.63 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 114.199 -1.364 . . . . 0.0 109.098 178.627 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.664 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -56.1 -37.57 69.56 Favored 'General case' 0 CA--C 1.501 -0.936 0 N-CA-C 106.89 -1.522 . . . . 0.0 106.89 177.376 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.416 ' N ' ' O ' ' A' ' 12' ' ' LEU . . . -60.98 -31.28 70.88 Favored 'General case' 0 C--N 1.309 -1.159 0 CA-C-N 113.026 -1.897 . . . . 0.0 110.077 -179.433 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.655 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.23 -51.95 67.4 Favored 'General case' 0 C--N 1.321 -0.649 0 CA-C-N 115.302 -0.863 . . . . 0.0 110.501 -179.822 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.664 ' CD2' ' HA ' ' A' ' 15' ' ' LEU . 26.9 p80 -76.93 -41.06 44.93 Favored 'General case' 0 CA--C 1.497 -1.077 0 C-N-CA 119.236 -0.986 . . . . 0.0 108.582 179.271 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.541 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -48.57 -33.34 9.53 Favored 'General case' 0 C--N 1.319 -0.752 0 N-CA-C 106.945 -1.502 . . . . 0.0 106.945 176.944 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -61.17 -59.92 4.57 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 114.189 -1.369 . . . . 0.0 109.023 179.042 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.6 mp -56.94 -44.9 82.98 Favored 'General case' 0 C--N 1.316 -0.854 0 CA-C-N 114.783 -1.099 . . . . 0.0 109.003 178.678 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.434 ' HA ' ' O ' ' A' ' 25' ' ' LYS . . . -58.1 -36.77 73.35 Favored 'General case' 0 C--N 1.324 -0.511 0 CA-C-N 115.0 -1.0 . . . . 0.0 109.933 179.126 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.4 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -55.46 -44.36 76.33 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 115.586 -0.734 . . . . 0.0 109.413 179.582 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.435 ' HZ2' ' HG2' ' A' ' 24' ' ' LYS . 0.0 OUTLIER -87.35 -50.82 6.31 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.555 -0.748 . . . . 0.0 111.006 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.434 ' O ' ' HA ' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -101.95 108.99 20.62 Favored 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 116.056 -0.52 . . . . 0.0 111.106 -178.758 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.215 -0.758 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.162 179.126 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp . . . . . 0 N--CA 1.489 1.509 0 N-CA-C 109.102 -0.703 . . . . 0.0 109.102 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.5 pttp 179.58 -165.42 0.06 Allowed 'General case' 0 C--N 1.329 -0.325 0 N-CA-C 109.149 -0.686 . . . . 0.0 109.149 -179.892 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -74.06 177.99 5.32 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 109.363 -0.606 . . . . 0.0 109.363 178.796 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.58 -165.77 0.09 Allowed 'General case' 0 C--N 1.324 -0.506 0 C-N-CA 120.435 -0.506 . . . . 0.0 109.844 179.53 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -52.88 150.61 5.25 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-N 116.319 -0.401 . . . . 0.0 110.405 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -139.8 132.91 29.62 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 115.791 -0.641 . . . . 0.0 109.633 179.822 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 12.5 mt -71.34 165.92 22.72 Favored 'General case' 0 C--N 1.327 -0.394 0 C-N-CA 120.612 -0.435 . . . . 0.0 110.399 -179.806 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 176.62 -29.13 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.226 179.343 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.532 ' O ' ' N ' ' A' ' 12' ' ' LEU . 5.0 mp -87.82 -59.03 2.36 Favored 'General case' 0 C--N 1.317 -0.847 0 CA-C-N 115.381 -0.827 . . . . 0.0 109.87 179.747 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.562 ' O ' ' N ' ' A' ' 14' ' ' HIS . 39.5 m170 -38.38 -42.35 0.72 Allowed 'General case' 0 CA--C 1.504 -0.815 0 CA-C-N 114.565 -1.198 . . . . 0.0 108.142 179.438 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 6.7 m170 -38.6 -47.73 1.36 Allowed 'General case' 0 C--N 1.307 -1.258 0 CA-C-N 112.535 -2.121 . . . . 0.0 110.306 178.046 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.532 ' N ' ' O ' ' A' ' 9' ' ' LEU . 4.4 mm? -84.63 -41.73 16.08 Favored 'General case' 0 C--N 1.307 -1.25 0 CA-C-N 113.694 -1.594 . . . . 0.0 109.02 179.798 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.443 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -52.62 -30.26 30.45 Favored 'General case' 0 C--N 1.318 -0.774 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 178.616 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.59 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -67.64 -54.4 19.99 Favored 'General case' 0 C--N 1.322 -0.626 0 CA-C-N 114.246 -1.343 . . . . 0.0 109.112 178.853 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.59 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -56.86 -34.33 67.7 Favored 'General case' 0 C--N 1.313 -0.98 0 N-CA-C 106.351 -1.722 . . . . 0.0 106.351 177.25 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.16 -29.89 67.99 Favored 'General case' 0 C--N 1.308 -1.203 0 CA-C-N 112.931 -1.94 . . . . 0.0 110.105 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.513 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.11 -49.79 76.53 Favored 'General case' 0 C--N 1.322 -0.602 0 CA-C-N 115.483 -0.781 . . . . 0.0 110.613 -179.418 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.542 ' CE1' ' CD2' ' A' ' 19' ' ' LEU . 29.6 p80 -73.83 -44.04 56.86 Favored 'General case' 0 CA--C 1.495 -1.135 0 C-N-CA 118.846 -1.142 . . . . 0.0 108.91 179.908 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.542 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.82 -33.22 10.08 Favored 'General case' 0 C--N 1.31 -1.122 0 N-CA-C 107.318 -1.364 . . . . 0.0 107.318 176.714 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -60.82 -56.63 18.96 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 114.005 -1.452 . . . . 0.0 109.648 179.623 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 61.9 mt -46.23 -49.45 17.16 Favored 'General case' 0 C--N 1.321 -0.662 0 CA-C-N 114.777 -1.101 . . . . 0.0 108.872 179.265 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.8 -44.52 86.36 Favored 'General case' 0 C--N 1.322 -0.609 0 CA-C-N 114.761 -1.109 . . . . 0.0 109.359 178.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.76 -46.54 87.24 Favored 'General case' 0 C--N 1.324 -0.537 0 CA-C-N 115.326 -0.852 . . . . 0.0 109.007 179.021 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.99 -53.98 51.49 Favored 'General case' 0 C--N 1.323 -0.558 0 CA-C-N 115.204 -0.907 . . . . 0.0 109.127 179.009 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.492 ' CG ' ' H ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -178.7 -96.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 114.983 -1.008 . . . . 0.0 110.477 179.257 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.492 ' H ' ' CG ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.21 -0.994 0 CA-C-O 118.093 -0.956 . . . . 0.0 109.65 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.386 0 N-CA-C 108.637 -0.875 . . . . 0.0 108.637 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.509 ' CD ' ' H ' ' A' ' 3' ' ' ALA . 0.0 OUTLIER -177.69 -156.11 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.301 -0.409 . . . . 0.0 110.26 179.92 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . 0.509 ' H ' ' CD ' ' A' ' 2' ' ' LYS . . . -121.93 136.31 54.92 Favored 'General case' 0 C--N 1.328 -0.348 0 N-CA-C 109.357 -0.608 . . . . 0.0 109.357 179.24 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 17.2 tp -72.38 137.92 46.88 Favored 'General case' 0 C--N 1.323 -0.576 0 CA-C-N 116.342 -0.39 . . . . 0.0 110.196 -179.708 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -80.41 132.47 35.75 Favored 'General case' 0 C--N 1.329 -0.306 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 179.212 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . 46.18 -109.62 0.22 Allowed 'General case' 0 C--N 1.329 -0.31 0 N-CA-C 109.828 -0.434 . . . . 0.0 109.828 -179.356 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 50.8 mt -142.31 170.74 15.13 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.022 0.439 . . . . 0.0 110.367 179.209 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.412 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -141.17 -30.52 0.62 Allowed 'General case' 0 N--CA 1.466 0.326 0 CA-C-N 115.98 -0.554 . . . . 0.0 111.299 -179.914 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.417 ' C ' ' CD1' ' A' ' 9' ' ' LEU . 3.4 tm? -88.8 -58.27 2.61 Favored 'General case' 0 C--N 1.316 -0.87 0 CA-C-N 115.972 -0.558 . . . . 0.0 109.562 179.71 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.426 ' O ' ' N ' ' A' ' 14' ' ' HIS . 6.4 m-70 -47.71 -32.59 5.95 Favored 'General case' 0 CA--C 1.51 -0.585 0 N-CA-C 107.159 -1.423 . . . . 0.0 107.159 178.449 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.412 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -44.29 -40.95 5.61 Favored 'General case' 0 C--N 1.315 -0.931 0 CA-C-N 113.205 -1.816 . . . . 0.0 109.806 177.945 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.413 ' CD2' ' N ' ' A' ' 12' ' ' LEU . 4.4 mm? -78.29 -44.82 24.31 Favored 'General case' 0 C--N 1.318 -0.777 0 CA-C-N 114.943 -1.026 . . . . 0.0 108.791 179.467 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.42 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -54.26 -29.86 48.37 Favored 'General case' 0 C--N 1.32 -0.703 0 CA-C-N 114.738 -1.119 . . . . 0.0 108.277 178.306 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.584 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -68.21 -50.12 56.26 Favored 'General case' 0 C--N 1.32 -0.695 0 CA-C-N 114.925 -1.034 . . . . 0.0 109.403 179.099 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.584 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -57.67 -34.28 69.22 Favored 'General case' 0 CA--C 1.495 -1.17 0 N-CA-C 106.291 -1.744 . . . . 0.0 106.291 177.382 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.521 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -70.83 -30.77 67.29 Favored 'General case' 0 C--N 1.303 -1.416 0 CA-C-N 113.032 -1.895 . . . . 0.0 109.474 179.364 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.639 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -56.29 -47.78 77.96 Favored 'General case' 0 C--N 1.32 -0.708 0 CA-C-N 115.44 -0.8 . . . . 0.0 111.09 -179.5 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.639 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 26.2 p80 -79.25 -46.44 17.82 Favored 'General case' 0 CA--C 1.499 -1.003 0 C-N-CA 119.108 -1.037 . . . . 0.0 108.653 179.48 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.513 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.88 -34.85 13.45 Favored 'General case' 0 C--N 1.315 -0.914 0 N-CA-C 107.077 -1.453 . . . . 0.0 107.077 176.763 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.521 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -68.09 -57.51 5.98 Favored 'General case' 0 CA--C 1.509 -0.608 0 CA-C-N 114.11 -1.405 . . . . 0.0 108.773 179.001 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -48.88 -47.06 43.36 Favored 'General case' 0 C--N 1.319 -0.726 0 CA-C-N 114.723 -1.126 . . . . 0.0 108.465 178.686 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.519 ' O ' ' N ' ' A' ' 26' ' ' ALA . . . -60.42 -49.9 75.73 Favored 'General case' 0 C--N 1.324 -0.527 0 CA-C-N 114.931 -1.031 . . . . 0.0 109.129 178.515 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -49.86 -36.73 28.03 Favored 'General case' 0 C--N 1.322 -0.595 0 CA-C-N 115.189 -0.914 . . . . 0.0 110.007 178.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -86.04 -42.08 14.26 Favored 'General case' 0 C--N 1.315 -0.935 0 CA-C-N 115.01 -0.996 . . . . 0.0 111.745 -178.685 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 4.9 tmmm? -84.48 -40.86 17.19 Favored 'General case' 0 C--N 1.316 -0.881 0 N-CA-C 113.137 0.791 . . . . 0.0 113.137 -177.838 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.519 ' N ' ' O ' ' A' ' 22' ' ' ALA . . . . . . . . 0 C--O 1.215 -0.761 0 CA-C-O 118.387 -0.816 . . . . 0.0 111.244 -178.659 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.8 mmmp? . . . . . 0 N--CA 1.483 1.177 0 N-CA-C 108.246 -1.02 . . . . 0.0 108.246 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 16.3 tttp -154.44 147.8 24.99 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.485 -0.325 . . . . 0.0 110.138 179.935 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -176.7 149.1 0.74 Allowed 'General case' 0 C--N 1.329 -0.323 0 N-CA-C 109.841 -0.429 . . . . 0.0 109.841 -179.885 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.516 ' H ' ' CD2' ' A' ' 4' ' ' LEU . 0.1 OUTLIER -91.88 -161.23 0.8 Allowed 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 109.636 -0.505 . . . . 0.0 109.636 179.633 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -112.17 120.38 41.59 Favored 'General case' 0 C--N 1.323 -0.587 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.318 179.798 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -155.33 -174.09 4.83 Favored 'General case' 0 C--N 1.322 -0.624 0 N-CA-C 109.017 -0.734 . . . . 0.0 109.017 179.647 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -90.91 148.12 22.68 Favored 'General case' 0 C--N 1.326 -0.443 0 C-N-CA 120.792 -0.363 . . . . 0.0 110.269 179.886 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.451 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -167.46 -30.76 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 121.229 0.537 . . . . 0.0 110.764 179.886 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.43 ' O ' ' N ' ' A' ' 12' ' ' LEU . 0.5 OUTLIER -78.89 -61.2 2.09 Favored 'General case' 0 C--N 1.316 -0.864 0 CA-C-N 115.308 -0.86 . . . . 0.0 110.393 179.86 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.507 ' O ' ' N ' ' A' ' 14' ' ' HIS . 2.7 m-70 -49.68 -36.31 24.57 Favored 'General case' 0 CA--C 1.506 -0.725 0 N-CA-C 107.648 -1.242 . . . . 0.0 107.648 179.698 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.451 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.5 m-70 -43.65 -42.93 5.51 Favored 'General case' 0 C--N 1.315 -0.915 0 CA-C-N 113.153 -1.839 . . . . 0.0 108.983 177.48 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' LEU . 46.1 mt -80.71 -48.49 12.49 Favored 'General case' 0 C--N 1.315 -0.895 0 CA-C-N 114.279 -1.328 . . . . 0.0 108.636 179.052 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.401 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -47.55 -31.1 4.07 Favored 'General case' 0 C--N 1.32 -0.704 0 CA-C-N 114.922 -1.036 . . . . 0.0 108.604 178.45 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.659 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -68.53 -56.4 8.47 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 114.708 -1.133 . . . . 0.0 109.251 178.783 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.659 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -56.12 -36.52 68.31 Favored 'General case' 0 CA--C 1.496 -1.116 0 N-CA-C 106.575 -1.639 . . . . 0.0 106.575 177.531 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.411 ' O ' ' HB2' ' A' ' 20' ' ' ALA . . . -66.51 -31.45 72.19 Favored 'General case' 0 C--N 1.307 -1.275 0 CA-C-N 112.714 -2.039 . . . . 0.0 110.313 -179.701 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.461 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -60.69 -47.15 87.56 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.669 -179.266 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.707 ' CE1' HD13 ' A' ' 19' ' ' LEU . 18.4 p80 -79.01 -43.43 24.34 Favored 'General case' 0 CA--C 1.499 -0.987 0 C-N-CA 118.799 -1.16 . . . . 0.0 109.231 179.305 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.707 HD13 ' CE1' ' A' ' 18' ' ' HIS . 1.6 mp -50.81 -31.19 16.29 Favored 'General case' 0 C--N 1.313 -1.016 0 N-CA-C 107.322 -1.362 . . . . 0.0 107.322 176.486 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.411 ' HB2' ' O ' ' A' ' 16' ' ' ALA . . . -64.68 -58.89 5.05 Favored 'General case' 0 CA--C 1.509 -0.609 0 CA-C-N 114.123 -1.399 . . . . 0.0 109.748 179.715 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.56 -47.91 28.03 Favored 'General case' 0 C--N 1.318 -0.785 0 CA-C-N 115.142 -0.935 . . . . 0.0 109.565 179.707 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.91 -46.17 67.91 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 115.205 -0.907 . . . . 0.0 110.369 179.812 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 46.2 mt -75.09 -46.77 32.42 Favored 'General case' 0 C--N 1.322 -0.601 0 CA-C-O 121.591 0.71 . . . . 0.0 109.551 179.309 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.42 -45.75 62.69 Favored 'General case' 0 C--N 1.318 -0.796 0 CA-C-N 114.48 -1.236 . . . . 0.0 109.228 179.343 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.496 ' C ' ' HD2' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -90.57 80.01 6.07 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.573 -0.74 . . . . 0.0 109.36 179.18 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.789 0 CA-C-O 118.248 -0.882 . . . . 0.0 110.646 179.915 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 36.9 mttm . . . . . 0 N--CA 1.484 1.25 0 N-CA-C 108.65 -0.87 . . . . 0.0 108.65 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 13.5 mtmm -78.19 -166.11 0.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 116.118 -0.492 . . . . 0.0 109.972 179.787 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 45.88 39.83 5.93 Favored 'General case' 0 C--N 1.33 -0.249 0 N-CA-C 109.585 -0.524 . . . . 0.0 109.585 -179.41 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -85.34 164.88 17.71 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.974 -178.923 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.48 ' C ' ' H ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER -119.09 -179.18 3.75 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.535 -0.757 . . . . 0.0 109.012 179.172 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -70.97 47.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 109.889 -0.412 . . . . 0.0 109.889 179.271 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.48 ' H ' ' C ' ' A' ' 5' ' ' LEU . 94.8 mt -50.11 -88.07 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.639 -0.709 . . . . 0.0 111.169 -179.378 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.482 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -39.85 -28.5 0.05 OUTLIER 'General case' 0 N--CA 1.467 0.378 0 CA-C-N 115.864 -0.607 . . . . 0.0 111.472 -179.238 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.6 mp -74.41 -67.6 0.61 Allowed 'General case' 0 C--N 1.308 -1.227 0 CA-C-N 115.466 -0.788 . . . . 0.0 109.661 179.22 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.589 ' O ' ' N ' ' A' ' 14' ' ' HIS . 27.4 m170 -52.33 -39.31 60.49 Favored 'General case' 0 C--N 1.317 -0.84 0 N-CA-C 107.666 -1.235 . . . . 0.0 107.666 179.119 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.482 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 1.5 m-70 -45.6 -41.36 9.98 Favored 'General case' 0 C--N 1.311 -1.075 0 CA-C-N 113.135 -1.848 . . . . 0.0 109.597 178.046 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 16' ' ' ALA . 2.0 mm? -82.17 -43.31 17.89 Favored 'General case' 0 CA--C 1.502 -0.891 0 CA-C-N 114.449 -1.251 . . . . 0.0 108.598 179.262 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -54.54 -30.01 52.59 Favored 'General case' 0 C--N 1.314 -0.935 0 CA-C-N 114.744 -1.116 . . . . 0.0 108.018 178.189 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.589 ' N ' ' O ' ' A' ' 10' ' ' HIS . 2.0 t60 -73.14 -51.96 15.97 Favored 'General case' 0 C--N 1.321 -0.653 0 CA-C-N 114.48 -1.236 . . . . 0.0 109.313 179.182 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.622 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -57.21 -37.2 71.86 Favored 'General case' 0 CA--C 1.494 -1.207 0 N-CA-C 106.133 -1.802 . . . . 0.0 106.133 177.209 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.467 ' HA ' ' HB2' ' A' ' 19' ' ' LEU . . . -65.14 -31.91 73.33 Favored 'General case' 0 C--N 1.314 -0.968 0 CA-C-N 112.676 -2.056 . . . . 0.0 109.627 179.568 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.567 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -58.47 -47.87 82.62 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.704 -0.68 . . . . 0.0 110.686 -179.574 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.642 ' CE1' HD11 ' A' ' 19' ' ' LEU . 20.5 p80 -80.27 -42.85 22.38 Favored 'General case' 0 CA--C 1.499 -0.999 0 C-N-CA 119.183 -1.007 . . . . 0.0 108.637 178.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.642 HD11 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -49.06 -33.53 11.65 Favored 'General case' 0 C--N 1.316 -0.888 0 N-CA-C 107.248 -1.39 . . . . 0.0 107.248 176.416 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.445 ' HB2' ' O ' ' A' ' 17' ' ' LEU . . . -65.67 -62.09 1.71 Allowed 'General case' 0 CA--C 1.506 -0.719 0 CA-C-N 114.108 -1.406 . . . . 0.0 108.926 179.084 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.48 ' O ' ' N ' ' A' ' 25' ' ' LYS . 74.6 mt -49.78 -49.74 47.37 Favored 'General case' 0 C--N 1.319 -0.752 0 CA-C-N 115.599 -0.728 . . . . 0.0 109.195 178.646 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.78 -37.45 51.48 Favored 'General case' 0 C--N 1.319 -0.73 0 CA-C-N 115.051 -0.977 . . . . 0.0 110.497 179.546 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -82.94 -53.9 5.49 Favored 'General case' 0 C--N 1.323 -0.565 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.481 179.306 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.47 -52.52 61.63 Favored 'General case' 0 C--N 1.318 -0.778 0 CA-C-N 115.252 -0.886 . . . . 0.0 110.558 179.863 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.536 ' HG3' ' H ' ' A' ' 26' ' ' ALA . 6.6 tptp -96.17 -114.48 0.13 Allowed 'General case' 0 C--N 1.319 -0.747 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.218 179.76 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.536 ' H ' ' HG3' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.838 0 CA-C-O 118.194 -0.908 . . . . 0.0 109.374 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.541 ' O ' ' N ' ' A' ' 14' ' ' HIS . 3.1 m-70 . . . . . 0 CA--C 1.5 -0.945 0 N-CA-C 107.357 -1.349 . . . . 0.0 107.357 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' HIS . . . . . 0.454 ' O ' HD13 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -43.26 -44.64 5.45 Favored 'General case' 0 C--N 1.314 -0.945 0 CA-C-N 113.018 -1.901 . . . . 0.0 110.268 178.4 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.54 -47.73 58.94 Favored 'General case' 0 C--N 1.315 -0.901 0 CA-C-N 114.896 -1.047 . . . . 0.0 109.273 -179.442 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.468 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -60.23 -29.32 68.67 Favored 'General case' 0 C--N 1.315 -0.918 0 CA-C-N 114.691 -1.141 . . . . 0.0 108.766 178.723 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.632 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -70.61 -51.61 27.04 Favored 'General case' 0 C--N 1.318 -0.798 0 CA-C-N 114.731 -1.122 . . . . 0.0 109.945 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.632 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.8 OUTLIER -55.78 -37.28 68.36 Favored 'General case' 0 CA--C 1.492 -1.283 0 N-CA-C 106.015 -1.846 . . . . 0.0 106.015 177.544 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.468 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -66.1 -31.61 72.57 Favored 'General case' 0 C--N 1.311 -1.091 0 CA-C-N 112.972 -1.922 . . . . 0.0 110.059 -179.71 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.649 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -57.94 -50.27 73.95 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 115.469 -0.787 . . . . 0.0 110.857 -179.534 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.646 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 46.9 p-80 -78.42 -42.92 28.71 Favored 'General case' 0 CA--C 1.498 -1.039 0 C-N-CA 119.013 -1.075 . . . . 0.0 108.859 179.416 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.544 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.3 OUTLIER -47.51 -33.52 6.42 Favored 'General case' 0 C--N 1.316 -0.882 0 N-CA-C 107.323 -1.362 . . . . 0.0 107.323 177.114 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.437 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -66.54 -63.53 1.05 Allowed 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 114.536 -1.211 . . . . 0.0 109.657 179.718 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.456 ' HA ' HD13 ' A' ' 21' ' ' LEU . 2.6 mm? -53.16 -46.25 68.8 Favored 'General case' 0 C--N 1.318 -0.803 0 CA-C-N 115.56 -0.746 . . . . 0.0 109.615 179.406 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.05 -36.7 68.33 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-N 115.314 -0.857 . . . . 0.0 110.956 -179.829 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 4.5 mp . . . . . 0 C--N 1.324 -0.543 0 CA-C-O 121.29 0.567 . . . . 0.0 110.664 -179.668 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.45 ' O ' ' N ' ' A' ' 14' ' ' HIS . 17.2 m170 . . . . . 0 CA--C 1.511 -0.526 0 CA-C-O 122.458 1.123 . . . . 0.0 108.224 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.2 m-70 -43.08 -40.38 3.13 Favored 'General case' 0 C--N 1.314 -0.976 0 CA-C-N 113.01 -1.905 . . . . 0.0 110.774 178.429 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.483 ' HA ' HD22 ' A' ' 15' ' ' LEU . 6.5 mp -81.04 -44.17 18.45 Favored 'General case' 0 C--N 1.318 -0.792 0 CA-C-N 114.984 -1.007 . . . . 0.0 108.529 179.174 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.575 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -52.37 -31.16 32.4 Favored 'General case' 0 C--N 1.323 -0.572 0 N-CA-C 107.733 -1.21 . . . . 0.0 107.733 178.03 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.516 ' O ' ' HB3' ' A' ' 17' ' ' LEU . 3.1 t60 -68.61 -50.82 48.5 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 114.322 -1.308 . . . . 0.0 109.065 178.53 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.53 ' O ' ' CE1' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -56.87 -34.66 68.05 Favored 'General case' 0 CA--C 1.498 -1.056 0 N-CA-C 106.301 -1.74 . . . . 0.0 106.301 177.138 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.575 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -68.63 -31.61 70.89 Favored 'General case' 0 C--N 1.308 -1.198 0 CA-C-N 113.059 -1.882 . . . . 0.0 109.838 179.474 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.559 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -58.46 -49.57 76.86 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 115.693 -0.685 . . . . 0.0 110.962 -179.529 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.53 ' CE1' ' O ' ' A' ' 15' ' ' LEU . 42.9 p-80 -76.04 -42.8 46.58 Favored 'General case' 0 CA--C 1.5 -0.957 0 C-N-CA 119.057 -1.057 . . . . 0.0 108.814 179.573 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.466 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -48.32 -33.69 9.31 Favored 'General case' 0 C--N 1.315 -0.891 0 N-CA-C 107.074 -1.454 . . . . 0.0 107.074 176.854 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.559 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -70.48 -55.3 9.29 Favored 'General case' 0 CA--C 1.511 -0.542 0 CA-C-N 113.702 -1.59 . . . . 0.0 109.099 179.093 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.5 ' HA ' HD13 ' A' ' 21' ' ' LEU . 1.1 mm? -46.11 -52.06 12.82 Favored 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 114.817 -1.083 . . . . 0.0 108.651 178.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.78 -38.7 79.11 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 115.174 -0.921 . . . . 0.0 109.627 179.098 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.2 tp . . . . . 0 C--N 1.322 -0.622 0 N-CA-C 108.804 -0.813 . . . . 0.0 108.804 178.611 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.419 ' O ' ' N ' ' A' ' 13' ' ' ALA . 12.5 m-70 . . . . . 0 CA--C 1.511 -0.551 0 N-CA-C 107.312 -1.366 . . . . 0.0 107.312 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 10.0 m-70 -40.26 -44.97 1.99 Allowed 'General case' 0 C--N 1.314 -0.951 0 CA-C-N 112.7 -2.045 . . . . 0.0 110.512 177.581 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.419 ' O ' ' N ' ' A' ' 16' ' ' ALA . 0.8 OUTLIER -73.79 -41.71 62.01 Favored 'General case' 0 C--N 1.314 -0.948 0 CA-C-N 113.897 -1.501 . . . . 0.0 109.253 -179.62 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.433 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -50.84 -30.69 15.06 Favored 'General case' 0 C--N 1.319 -0.758 0 CA-C-N 114.843 -1.071 . . . . 0.0 108.953 179.243 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.657 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -74.21 -51.77 14.44 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 114.883 -1.053 . . . . 0.0 109.334 179.228 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.657 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -55.69 -38.05 69.16 Favored 'General case' 0 CA--C 1.496 -1.096 0 N-CA-C 106.39 -1.707 . . . . 0.0 106.39 177.136 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.455 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -61.5 -32.58 72.61 Favored 'General case' 0 C--N 1.315 -0.928 0 CA-C-N 112.968 -1.924 . . . . 0.0 110.373 -179.482 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.633 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -59.72 -48.65 80.84 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.245 -179.926 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.63 ' CE1' HD13 ' A' ' 19' ' ' LEU . 24.0 p80 -80.91 -42.13 21.89 Favored 'General case' 0 CA--C 1.498 -1.033 0 C-N-CA 118.549 -1.26 . . . . 0.0 109.476 179.335 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.63 HD13 ' CE1' ' A' ' 18' ' ' HIS . 2.6 mp -52.18 -32.17 34.88 Favored 'General case' 0 C--N 1.31 -1.126 0 N-CA-C 107.512 -1.292 . . . . 0.0 107.512 176.592 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -61.59 -60.5 3.59 Favored 'General case' 0 CA--C 1.508 -0.654 0 CA-C-N 114.547 -1.206 . . . . 0.0 108.642 179.695 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 69.5 mt -53.5 -46.4 70.04 Favored 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 114.394 -1.276 . . . . 0.0 109.003 178.581 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.97 -44.93 74.86 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-N 114.653 -1.158 . . . . 0.0 110.314 179.456 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.488 HD23 ' O ' ' A' ' 19' ' ' LEU . 1.9 mm? . . . . . 0 C--N 1.325 -0.488 0 CA-C-O 121.291 0.567 . . . . 0.0 110.05 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.3 m170 . . . . . 0 CA--C 1.51 -0.577 0 CA-C-O 122.224 1.011 . . . . 0.0 108.836 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -40.71 -45.81 2.48 Favored 'General case' 0 C--N 1.314 -0.958 0 CA-C-N 112.888 -1.96 . . . . 0.0 110.475 177.955 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.489 HD13 ' HA ' ' A' ' 12' ' ' LEU . 3.7 mm? -76.21 -45.81 31.32 Favored 'General case' 0 C--N 1.31 -1.135 0 CA-C-N 114.029 -1.441 . . . . 0.0 109.485 179.903 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -54.71 -34.4 62.35 Favored 'General case' 0 C--N 1.318 -0.791 0 CA-C-N 115.075 -0.966 . . . . 0.0 110.659 -179.661 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.63 ' CG ' ' N ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -69.2 -55.11 11.58 Favored 'General case' 0 C--N 1.318 -0.788 0 CA-C-O 121.991 0.9 . . . . 0.0 109.787 179.659 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.876 HD12 ' NE2' ' A' ' 18' ' ' HIS . 12.7 tp -58.07 -39.23 77.98 Favored 'General case' 0 C--N 1.306 -1.311 0 N-CA-C 107.115 -1.439 . . . . 0.0 107.115 178.656 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -67.39 -32.76 73.88 Favored 'General case' 0 C--N 1.3 -1.58 0 CA-C-N 112.555 -2.112 . . . . 0.0 110.351 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.613 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -57.02 -50.29 73.17 Favored 'General case' 0 C--N 1.319 -0.739 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.809 -179.372 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.876 ' NE2' HD12 ' A' ' 15' ' ' LEU . 27.5 p80 -78.41 -40.49 35.78 Favored 'General case' 0 CA--C 1.498 -1.057 0 C-N-CA 118.697 -1.201 . . . . 0.0 109.024 179.836 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.652 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -49.54 -33.57 15.16 Favored 'General case' 0 C--N 1.315 -0.929 0 N-CA-C 107.039 -1.467 . . . . 0.0 107.039 176.818 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -61.39 -57.43 12.28 Favored 'General case' 0 CA--C 1.509 -0.61 0 CA-C-N 113.921 -1.491 . . . . 0.0 108.496 178.702 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 9.1 mp -52.28 -43.46 64.44 Favored 'General case' 0 C--N 1.315 -0.903 0 CA-C-N 114.695 -1.139 . . . . 0.0 108.772 178.484 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.479 ' HB3' ' O ' ' A' ' 19' ' ' LEU . . . -52.28 -41.07 62.56 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.013 -0.994 . . . . 0.0 110.902 179.815 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 5.1 mp . . . . . 0 C--N 1.325 -0.499 0 CA-C-O 121.615 0.722 . . . . 0.0 109.247 179.751 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.587 ' O ' ' N ' ' A' ' 14' ' ' HIS . 2.0 m-70 . . . . . 0 CA--C 1.507 -0.685 0 N-CA-C 108.266 -1.012 . . . . 0.0 108.266 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 2.1 m-70 -36.87 -48.47 0.75 Allowed 'General case' 0 C--N 1.315 -0.931 0 CA-C-N 113.141 -1.845 . . . . 0.0 110.217 177.773 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.5 HD22 ' N ' ' A' ' 12' ' ' LEU . 4.3 mm? -83.41 -45.8 13.26 Favored 'General case' 0 C--N 1.311 -1.101 0 CA-C-N 113.718 -1.583 . . . . 0.0 109.052 -179.79 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.575 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -50.34 -29.42 9.84 Favored 'General case' 0 C--N 1.319 -0.718 0 N-CA-C 108.394 -0.965 . . . . 0.0 108.394 178.652 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.587 ' N ' ' O ' ' A' ' 10' ' ' HIS . 2.5 t-80 -69.63 -54.95 11.5 Favored 'General case' 0 C--N 1.322 -0.62 0 CA-C-N 114.449 -1.251 . . . . 0.0 109.009 179.035 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.549 ' O ' ' HB2' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -57.26 -35.83 70.23 Favored 'General case' 0 CA--C 1.498 -1.029 0 N-CA-C 106.443 -1.688 . . . . 0.0 106.443 177.09 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.458 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -66.43 -31.27 71.93 Favored 'General case' 0 C--N 1.311 -1.074 0 CA-C-N 113.022 -1.899 . . . . 0.0 110.104 179.862 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.725 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -59.21 -51.74 68.67 Favored 'General case' 0 CA--C 1.51 -0.596 0 CA-C-N 115.523 -0.762 . . . . 0.0 110.294 -179.557 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.451 ' CE1' ' O ' ' A' ' 15' ' ' LEU . 38.6 p-80 -74.84 -41.31 60.12 Favored 'General case' 0 CA--C 1.498 -1.052 0 C-N-CA 118.751 -1.18 . . . . 0.0 108.443 179.591 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.549 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -49.08 -32.89 10.51 Favored 'General case' 0 C--N 1.318 -0.801 0 N-CA-C 106.787 -1.56 . . . . 0.0 106.787 176.966 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.725 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -61.57 -59.65 4.9 Favored 'General case' 0 C--N 1.321 -0.643 0 CA-C-N 113.721 -1.581 . . . . 0.0 108.855 178.909 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 10.1 mp -48.86 -45.87 41.52 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-N 115.225 -0.898 . . . . 0.0 108.8 178.7 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.48 -41.0 98.49 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.233 -0.894 . . . . 0.0 109.059 178.635 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.432 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 CA-C-N 115.446 -0.797 . . . . 0.0 109.209 178.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.474 ' O ' ' N ' ' A' ' 13' ' ' ALA . 2.0 p-80 . . . . . 0 CA--C 1.507 -0.703 0 CA-C-O 122.533 1.158 . . . . 0.0 108.281 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' HIS . . . . . 0.533 ' O ' HD22 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -44.46 -32.75 1.47 Allowed 'General case' 0 N--CA 1.44 -0.974 0 CA-C-N 113.204 -1.817 . . . . 0.0 109.243 177.659 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 7.1 mp -83.59 -43.11 16.01 Favored 'General case' 0 CA--C 1.505 -0.772 0 CA-C-N 114.239 -1.346 . . . . 0.0 108.089 179.268 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.474 ' N ' ' O ' ' A' ' 10' ' ' HIS . . . -54.74 -30.88 57.52 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-N 114.316 -1.311 . . . . 0.0 107.615 177.666 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.645 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -67.38 -51.34 53.21 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 114.507 -1.224 . . . . 0.0 109.174 178.69 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.645 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.0 -33.45 70.73 Favored 'General case' 0 CA--C 1.496 -1.133 0 N-CA-C 106.53 -1.656 . . . . 0.0 106.53 177.844 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -70.45 -29.16 65.66 Favored 'General case' 0 C--N 1.302 -1.466 0 CA-C-N 113.137 -1.847 . . . . 0.0 109.496 179.399 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.757 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -60.24 -51.46 69.47 Favored 'General case' 0 C--N 1.322 -0.63 0 CA-C-N 115.248 -0.887 . . . . 0.0 110.981 -179.458 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.617 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 31.5 p80 -73.2 -41.97 63.2 Favored 'General case' 0 CA--C 1.498 -1.049 0 C-N-CA 119.467 -0.893 . . . . 0.0 108.692 179.795 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.516 ' HA ' HD13 ' A' ' 19' ' ' LEU . 0.1 OUTLIER -50.17 -32.8 17.13 Favored 'General case' 0 C--N 1.315 -0.925 0 N-CA-C 107.164 -1.421 . . . . 0.0 107.164 177.09 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.704 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -63.01 -59.95 4.12 Favored 'General case' 0 CA--C 1.509 -0.612 0 CA-C-N 114.092 -1.413 . . . . 0.0 108.482 178.653 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.4 ' H ' ' HG ' ' A' ' 21' ' ' LEU . 64.1 mt -48.8 -47.62 42.01 Favored 'General case' 0 C--N 1.322 -0.61 0 CA-C-N 114.713 -1.13 . . . . 0.0 108.686 178.329 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.55 -53.3 48.11 Favored 'General case' 0 C--N 1.324 -0.519 0 CA-C-N 114.61 -1.177 . . . . 0.0 109.06 179.091 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 23' ' ' LEU . 1.3 mm? . . . . . 0 C--N 1.321 -0.673 0 CA-C-N 115.474 -0.785 . . . . 0.0 109.862 179.19 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.442 ' O ' ' N ' ' A' ' 14' ' ' HIS . 72.0 m-70 . . . . . 0 CA--C 1.505 -0.779 0 N-CA-C 107.188 -1.412 . . . . 0.0 107.188 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -40.65 -41.84 1.59 Allowed 'General case' 0 C--N 1.314 -0.947 0 CA-C-N 112.925 -1.943 . . . . 0.0 109.699 177.658 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 16' ' ' ALA . 21.8 mt -78.81 -48.41 14.82 Favored 'General case' 0 C--N 1.319 -0.759 0 CA-C-N 114.577 -1.192 . . . . 0.0 108.949 179.828 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.494 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -50.45 -32.31 17.55 Favored 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.787 -1.097 . . . . 0.0 108.245 178.315 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.618 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.1 OUTLIER -69.02 -51.63 37.15 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 114.22 -1.354 . . . . 0.0 109.219 179.12 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.618 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.87 -35.66 71.29 Favored 'General case' 0 CA--C 1.5 -0.974 0 N-CA-C 106.245 -1.761 . . . . 0.0 106.245 177.244 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.494 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -67.11 -33.16 74.88 Favored 'General case' 0 C--N 1.311 -1.083 0 CA-C-N 113.092 -1.867 . . . . 0.0 109.924 -179.794 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.524 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -58.58 -50.64 73.07 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.483 -0.78 . . . . 0.0 110.564 -179.621 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.477 ' NE2' HD22 ' A' ' 19' ' ' LEU . 46.9 p-80 -76.2 -41.17 50.33 Favored 'General case' 0 CA--C 1.497 -1.064 0 C-N-CA 118.74 -1.184 . . . . 0.0 109.093 179.769 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.477 HD22 ' NE2' ' A' ' 18' ' ' HIS . 0.8 OUTLIER -50.56 -32.77 19.5 Favored 'General case' 0 C--N 1.315 -0.933 0 N-CA-C 107.305 -1.369 . . . . 0.0 107.305 176.539 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.524 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -69.44 -60.0 2.62 Favored 'General case' 0 C--N 1.322 -0.593 0 CA-C-N 113.959 -1.473 . . . . 0.0 109.147 179.599 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.455 HD13 ' HA ' ' A' ' 21' ' ' LEU . 4.0 mm? -48.85 -43.21 38.55 Favored 'General case' 0 C--N 1.321 -0.663 0 CA-C-N 114.817 -1.083 . . . . 0.0 109.094 179.089 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.84 -48.44 59.93 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.203 -0.908 . . . . 0.0 109.284 179.125 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.322 -0.623 0 CA-C-N 115.065 -0.971 . . . . 0.0 108.784 178.807 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.515 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.9 m-70 . . . . . 0 CA--C 1.505 -0.778 0 N-CA-C 106.238 -1.764 . . . . 0.0 106.238 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.1 m170 -43.71 -39.27 3.57 Favored 'General case' 0 N--CA 1.442 -0.869 0 CA-C-N 112.651 -2.068 . . . . 0.0 110.183 177.87 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.0 mt -80.86 -46.29 15.51 Favored 'General case' 0 C--N 1.316 -0.889 0 CA-C-N 114.781 -1.1 . . . . 0.0 108.643 179.759 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.551 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -53.16 -33.27 51.81 Favored 'General case' 0 C--N 1.316 -0.862 0 CA-C-N 114.507 -1.224 . . . . 0.0 107.946 178.481 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.574 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -66.15 -51.1 61.08 Favored 'General case' 0 C--N 1.321 -0.658 0 CA-C-N 114.24 -1.345 . . . . 0.0 109.395 178.9 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.701 ' HA ' ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -58.05 -36.03 72.19 Favored 'General case' 0 CA--C 1.492 -1.282 0 N-CA-C 106.504 -1.665 . . . . 0.0 106.504 177.775 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -67.47 -30.8 70.6 Favored 'General case' 0 C--N 1.311 -1.066 0 CA-C-N 112.714 -2.039 . . . . 0.0 109.594 179.744 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.634 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.2 -49.47 77.51 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.754 -179.583 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.701 ' CE1' ' HA ' ' A' ' 15' ' ' LEU . 46.4 p-80 -76.08 -42.18 48.2 Favored 'General case' 0 CA--C 1.499 -1.013 0 C-N-CA 119.07 -1.052 . . . . 0.0 108.774 179.096 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.528 HD13 ' NE2' ' A' ' 18' ' ' HIS . 1.0 OUTLIER -51.33 -32.04 23.99 Favored 'General case' 0 C--N 1.311 -1.094 0 N-CA-C 107.071 -1.455 . . . . 0.0 107.071 176.211 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -73.61 -60.2 2.36 Favored 'General case' 0 CA--C 1.509 -0.612 0 CA-C-N 113.82 -1.537 . . . . 0.0 109.521 179.161 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.445 ' HA ' HD13 ' A' ' 21' ' ' LEU . 1.7 mm? -51.31 -43.52 61.7 Favored 'General case' 0 C--N 1.32 -0.685 0 CA-C-N 115.057 -0.974 . . . . 0.0 109.467 179.243 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.7 -40.03 78.56 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-N 115.399 -0.819 . . . . 0.0 109.773 179.375 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 28.4 mt . . . . . 0 C--N 1.324 -0.538 0 CA-C-N 115.265 -0.88 . . . . 0.0 109.26 179.013 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.474 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.4 m-70 . . . . . 0 CA--C 1.509 -0.634 0 N-CA-C 107.324 -1.361 . . . . 0.0 107.324 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -40.33 -45.32 2.11 Favored 'General case' 0 C--N 1.317 -0.834 0 CA-C-N 113.18 -1.827 . . . . 0.0 109.396 177.269 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 18.5 mt -67.51 -49.3 64.06 Favored 'General case' 0 C--N 1.313 -0.98 0 CA-C-N 113.795 -1.548 . . . . 0.0 108.292 179.574 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.475 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -55.65 -30.38 60.89 Favored 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.211 -1.359 . . . . 0.0 108.875 178.442 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.725 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -71.87 -48.28 46.96 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-N 114.911 -1.04 . . . . 0.0 109.512 179.636 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.725 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -58.71 -33.14 69.86 Favored 'General case' 0 CA--C 1.498 -1.041 0 N-CA-C 106.33 -1.73 . . . . 0.0 106.33 176.821 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -71.71 -31.31 66.6 Favored 'General case' 0 C--N 1.306 -1.3 0 CA-C-N 112.885 -1.962 . . . . 0.0 109.503 179.554 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.741 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -58.85 -50.2 74.87 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 115.679 -0.691 . . . . 0.0 110.825 -179.755 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.506 ' CE1' ' O ' ' A' ' 15' ' ' LEU . 49.2 p-80 -73.52 -43.02 61.0 Favored 'General case' 0 CA--C 1.501 -0.915 0 C-N-CA 118.885 -1.126 . . . . 0.0 108.656 179.643 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.452 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.4 OUTLIER -49.97 -31.4 12.53 Favored 'General case' 0 C--N 1.314 -0.941 0 N-CA-C 107.257 -1.386 . . . . 0.0 107.257 176.54 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.741 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -65.7 -61.02 2.32 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 113.819 -1.537 . . . . 0.0 108.257 178.881 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.481 ' HA ' HD13 ' A' ' 21' ' ' LEU . 4.2 mm? -51.8 -43.16 62.96 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-N 115.058 -0.974 . . . . 0.0 108.396 178.61 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.5 -42.46 82.8 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 114.736 -1.12 . . . . 0.0 108.674 178.48 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 12.0 tp . . . . . 0 C--N 1.325 -0.473 0 N-CA-C 108.571 -0.9 . . . . 0.0 108.571 178.474 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.509 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 2.3 m-70 . . . . . 0 CA--C 1.508 -0.661 0 CA-C-O 122.344 1.069 . . . . 0.0 108.181 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' HIS . . . . . 0.565 ' O ' HD22 ' A' ' 15' ' ' LEU . 5.1 m-70 -39.27 -47.02 1.63 Allowed 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 113.195 -1.82 . . . . 0.0 109.111 177.112 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.489 ' O ' ' N ' ' A' ' 16' ' ' ALA . 2.0 mt -76.33 -47.47 23.41 Favored 'General case' 0 C--N 1.311 -1.067 0 CA-C-N 113.663 -1.608 . . . . 0.0 108.577 178.905 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.574 ' HA ' ' HB3' ' A' ' 16' ' ' ALA . . . -47.44 -33.31 5.95 Favored 'General case' 0 C--N 1.321 -0.64 0 CA-C-N 114.864 -1.062 . . . . 0.0 108.98 178.442 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.508 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -65.29 -55.58 17.52 Favored 'General case' 0 C--N 1.323 -0.579 0 CA-C-N 115.271 -0.877 . . . . 0.0 109.116 178.984 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.565 HD22 ' O ' ' A' ' 11' ' ' HIS . 0.5 OUTLIER -60.08 -32.65 71.15 Favored 'General case' 0 CA--C 1.499 -1.01 0 N-CA-C 107.045 -1.465 . . . . 0.0 107.045 177.02 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.574 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -71.29 -27.25 63.29 Favored 'General case' 0 C--N 1.299 -1.588 0 CA-C-N 113.427 -1.715 . . . . 0.0 109.596 179.565 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.667 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -60.54 -49.25 78.28 Favored 'General case' 0 C--N 1.324 -0.524 0 CA-C-N 115.323 -0.853 . . . . 0.0 111.555 -179.182 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.663 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 55.3 p-80 -74.64 -43.01 57.47 Favored 'General case' 0 CA--C 1.503 -0.833 0 C-N-CA 119.01 -1.076 . . . . 0.0 109.211 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.463 ' HG ' ' CE1' ' A' ' 18' ' ' HIS . 72.1 mt -58.74 -28.5 65.92 Favored 'General case' 0 C--N 1.312 -1.045 0 N-CA-C 107.382 -1.34 . . . . 0.0 107.382 177.008 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.545 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -68.6 -59.14 3.35 Favored 'General case' 0 CA--C 1.508 -0.641 0 CA-C-N 114.0 -1.454 . . . . 0.0 109.001 179.449 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 18.3 tp -48.59 -50.14 33.74 Favored 'General case' 0 C--N 1.318 -0.764 0 CA-C-N 115.024 -0.989 . . . . 0.0 109.1 179.068 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.77 -34.78 67.93 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 115.012 -0.995 . . . . 0.0 110.057 179.148 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.426 ' HA ' HD22 ' A' ' 23' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.322 -0.605 0 CA-C-N 115.786 -0.643 . . . . 0.0 109.608 179.473 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.503 ' O ' ' N ' ' A' ' 14' ' ' HIS . 10.3 m170 . . . . . 0 CA--C 1.502 -0.885 0 N-CA-C 108.167 -1.049 . . . . 0.0 108.167 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' HIS . . . . . 0.49 ' O ' HD22 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -40.63 -43.14 1.85 Allowed 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 113.413 -1.722 . . . . 0.0 109.28 177.711 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.412 ' N ' HD12 ' A' ' 12' ' ' LEU . 6.3 mp -78.27 -47.23 18.32 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 114.326 -1.306 . . . . 0.0 108.939 179.188 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.52 ' HA ' ' HB3' ' A' ' 16' ' ' ALA . . . -50.68 -30.34 13.41 Favored 'General case' 0 C--N 1.321 -0.654 0 N-CA-C 108.57 -0.9 . . . . 0.0 108.57 178.391 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.73 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -67.22 -55.43 14.06 Favored 'General case' 0 CA--C 1.509 -0.614 0 CA-C-N 114.695 -1.139 . . . . 0.0 109.18 179.08 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.73 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.39 -34.16 72.1 Favored 'General case' 0 CA--C 1.5 -0.965 0 N-CA-C 107.056 -1.461 . . . . 0.0 107.056 177.332 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.52 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -70.54 -27.24 64.0 Favored 'General case' 0 C--N 1.306 -1.314 0 CA-C-N 113.209 -1.814 . . . . 0.0 109.961 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.698 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -63.73 -50.51 68.83 Favored 'General case' 0 C--N 1.318 -0.768 0 CA-C-N 115.122 -0.944 . . . . 0.0 111.135 -179.073 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.646 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 52.6 p-80 -75.55 -38.34 59.32 Favored 'General case' 0 C--N 1.316 -0.861 0 C-N-CA 119.271 -0.972 . . . . 0.0 108.894 179.473 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.663 HD23 ' O ' ' A' ' 15' ' ' LEU . 0.9 OUTLIER -50.51 -31.54 15.75 Favored 'General case' 0 C--N 1.318 -0.786 0 N-CA-C 106.899 -1.519 . . . . 0.0 106.899 176.569 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.666 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -66.95 -56.87 8.31 Favored 'General case' 0 C--N 1.324 -0.53 0 CA-C-N 113.588 -1.642 . . . . 0.0 109.183 179.35 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.8 mt -52.94 -49.7 65.51 Favored 'General case' 0 C--N 1.317 -0.837 0 CA-C-N 114.912 -1.04 . . . . 0.0 109.033 178.869 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.99 -32.42 33.72 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 114.757 -1.111 . . . . 0.0 109.814 179.409 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 20.1 tp . . . . . 0 C--N 1.323 -0.549 0 CA-C-N 115.323 -0.853 . . . . 0.0 109.237 179.083 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.494 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.0 m170 . . . . . 0 CA--C 1.506 -0.718 0 N-CA-C 107.319 -1.363 . . . . 0.0 107.319 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -41.06 -41.75 1.78 Allowed 'General case' 0 C--N 1.313 -1.003 0 CA-C-N 112.934 -1.939 . . . . 0.0 110.382 178.126 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 65.8 mt -78.57 -46.91 18.31 Favored 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 114.616 -1.175 . . . . 0.0 108.826 179.787 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.53 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -53.93 -29.74 43.53 Favored 'General case' 0 C--N 1.316 -0.849 0 CA-C-N 114.428 -1.26 . . . . 0.0 108.519 178.803 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.511 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 2.5 t60 -67.98 -50.24 56.86 Favored 'General case' 0 C--N 1.319 -0.744 0 CA-C-N 114.232 -1.349 . . . . 0.0 109.245 178.732 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.636 ' HA ' ' CE1' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -58.12 -35.54 71.63 Favored 'General case' 0 CA--C 1.498 -1.041 0 N-CA-C 106.373 -1.714 . . . . 0.0 106.373 177.074 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.53 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -67.85 -29.45 68.6 Favored 'General case' 0 C--N 1.307 -1.255 0 CA-C-N 112.906 -1.952 . . . . 0.0 109.701 179.88 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.713 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.1 OUTLIER -61.03 -51.04 70.9 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.377 -0.829 . . . . 0.0 110.887 -179.709 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.674 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 53.0 p-80 -73.59 -41.63 62.6 Favored 'General case' 0 CA--C 1.496 -1.121 0 C-N-CA 119.14 -1.024 . . . . 0.0 109.191 179.664 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.548 HD13 ' NE2' ' A' ' 18' ' ' HIS . 0.9 OUTLIER -50.4 -32.33 17.32 Favored 'General case' 0 C--N 1.31 -1.132 0 N-CA-C 107.06 -1.459 . . . . 0.0 107.06 175.919 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.713 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -67.84 -60.55 2.43 Favored 'General case' 0 CA--C 1.508 -0.66 0 CA-C-N 113.567 -1.651 . . . . 0.0 108.651 178.485 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 95.3 mt -49.06 -48.27 44.19 Favored 'General case' 0 C--N 1.318 -0.788 0 CA-C-N 114.802 -1.09 . . . . 0.0 109.204 178.562 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.92 -34.08 40.0 Favored 'General case' 0 C--N 1.321 -0.633 0 CA-C-N 114.721 -1.127 . . . . 0.0 109.84 179.46 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 CA-C-N 115.556 -0.747 . . . . 0.0 109.115 178.881 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.54 ' O ' ' N ' ' A' ' 14' ' ' HIS . 11.0 m170 . . . . . 0 CA--C 1.506 -0.738 0 N-CA-C 107.437 -1.32 . . . . 0.0 107.437 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -41.36 -40.52 1.72 Allowed 'General case' 0 C--N 1.319 -0.757 0 CA-C-N 113.306 -1.77 . . . . 0.0 109.759 177.728 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.4 ' O ' ' N ' ' A' ' 16' ' ' ALA . 3.4 mm? -83.02 -44.73 14.89 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 114.725 -1.125 . . . . 0.0 109.204 179.385 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.488 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -53.49 -30.33 40.63 Favored 'General case' 0 C--N 1.321 -0.655 0 N-CA-C 108.243 -1.021 . . . . 0.0 108.243 178.667 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.57 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.1 OUTLIER -73.03 -49.57 28.0 Favored 'General case' 0 CA--C 1.509 -0.601 0 CA-C-N 114.111 -1.404 . . . . 0.0 109.25 179.013 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.595 ' HA ' ' CE1' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -57.48 -35.04 69.68 Favored 'General case' 0 CA--C 1.495 -1.143 0 N-CA-C 106.171 -1.789 . . . . 0.0 106.171 177.245 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.488 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -68.46 -32.82 73.1 Favored 'General case' 0 C--N 1.311 -1.107 0 CA-C-N 112.697 -2.047 . . . . 0.0 109.674 179.484 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.482 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.66 -49.44 76.47 Favored 'General case' 0 C--N 1.322 -0.622 0 CA-C-N 115.981 -0.554 . . . . 0.0 110.457 -179.771 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.595 ' CE1' ' HA ' ' A' ' 15' ' ' LEU . 42.8 p-80 -75.52 -45.05 40.38 Favored 'General case' 0 CA--C 1.499 -1.004 0 C-N-CA 118.833 -1.147 . . . . 0.0 108.732 179.191 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.487 ' HA ' HD13 ' A' ' 19' ' ' LEU . 0.3 OUTLIER -49.37 -32.57 11.7 Favored 'General case' 0 C--N 1.314 -0.965 0 N-CA-C 107.581 -1.266 . . . . 0.0 107.581 176.842 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -73.28 -60.98 1.99 Allowed 'General case' 0 C--N 1.319 -0.75 0 CA-C-N 113.806 -1.543 . . . . 0.0 109.179 179.631 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.405 ' HA ' HD22 ' A' ' 21' ' ' LEU . 1.9 mm? -49.58 -43.12 46.04 Favored 'General case' 0 C--N 1.314 -0.954 0 CA-C-N 115.472 -0.785 . . . . 0.0 109.001 179.032 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.2 -40.97 74.85 Favored 'General case' 0 C--N 1.324 -0.535 0 CA-C-N 114.73 -1.123 . . . . 0.0 110.218 179.164 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.321 -0.645 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.023 179.57 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 37.6 m-70 . . . . . 0 CA--C 1.506 -0.725 0 N-CA-C 107.61 -1.256 . . . . 0.0 107.61 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 11' ' ' HIS . . . . . 0.55 ' O ' HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -41.71 -45.96 3.64 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 113.094 -1.866 . . . . 0.0 109.81 178.031 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.517 ' O ' ' N ' ' A' ' 16' ' ' ALA . 0.4 OUTLIER -80.5 -45.97 16.61 Favored 'General case' 0 C--N 1.314 -0.951 0 CA-C-N 114.283 -1.326 . . . . 0.0 109.794 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.551 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -51.6 -40.03 59.08 Favored 'General case' 0 C--N 1.318 -0.775 0 CA-C-N 115.424 -0.807 . . . . 0.0 110.245 179.547 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.62 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -76.25 -41.5 48.87 Favored 'General case' 0 C--N 1.32 -0.705 0 CA-C-N 115.872 -0.604 . . . . 0.0 109.669 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.62 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -58.06 -36.97 73.55 Favored 'General case' 0 CA--C 1.503 -0.849 0 N-CA-C 105.763 -1.94 . . . . 0.0 105.763 176.178 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.556 ' O ' ' HB2' ' A' ' 20' ' ' ALA . . . -63.77 -29.36 70.58 Favored 'General case' 0 C--N 1.315 -0.935 0 CA-C-N 112.561 -2.109 . . . . 0.0 109.634 -179.911 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.64 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.13 -47.3 86.87 Favored 'General case' 0 C--N 1.318 -0.77 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.281 -179.785 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.64 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 26.4 p80 -80.97 -46.44 15.1 Favored 'General case' 0 CA--C 1.498 -1.042 0 C-N-CA 119.124 -1.031 . . . . 0.0 109.346 179.133 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.634 ' HG ' ' CE1' ' A' ' 18' ' ' HIS . 65.7 mt -49.62 -32.84 13.84 Favored 'General case' 0 C--N 1.313 -0.993 0 N-CA-C 107.395 -1.335 . . . . 0.0 107.395 177.287 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.556 ' HB2' ' O ' ' A' ' 16' ' ' ALA . . . -61.66 -60.96 2.89 Favored 'General case' 0 CA--C 1.51 -0.582 0 CA-C-N 113.92 -1.491 . . . . 0.0 109.109 179.497 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 21.9 mt -47.79 -49.76 27.86 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 115.429 -0.805 . . . . 0.0 109.487 179.183 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.49 -43.18 62.13 Favored 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 114.831 -1.077 . . . . 0.0 110.212 179.426 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 18.6 mt . . . . . 0 C--N 1.324 -0.538 0 CA-C-N 115.749 -0.66 . . . . 0.0 109.272 179.221 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.475 ' CG ' ' N ' ' A' ' 11' ' ' HIS . 2.5 p80 . . . . . 0 CA--C 1.5 -0.965 0 N-CA-C 107.255 -1.387 . . . . 0.0 107.255 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' HIS . . . . . 0.475 ' N ' ' CG ' ' A' ' 10' ' ' HIS . 0.7 OUTLIER -51.6 -29.16 16.43 Favored 'General case' 0 C--N 1.306 -1.297 0 CA-C-N 112.714 -2.039 . . . . 0.0 108.665 177.389 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.6 tp -78.15 -43.62 28.24 Favored 'General case' 0 CA--C 1.5 -0.965 0 CA-C-N 114.891 -1.05 . . . . 0.0 108.42 179.737 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.475 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -54.73 -31.21 57.98 Favored 'General case' 0 C--N 1.311 -1.082 0 CA-C-N 113.909 -1.496 . . . . 0.0 108.554 179.03 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.608 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.4 OUTLIER -68.61 -51.91 37.24 Favored 'General case' 0 C--N 1.321 -0.63 0 CA-C-N 114.491 -1.231 . . . . 0.0 109.384 178.878 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.608 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -57.75 -38.03 74.67 Favored 'General case' 0 CA--C 1.498 -1.05 0 N-CA-C 106.369 -1.715 . . . . 0.0 106.369 177.108 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.486 ' HA ' ' HB2' ' A' ' 19' ' ' LEU . . . -63.92 -29.47 70.64 Favored 'General case' 0 C--N 1.313 -1.014 0 CA-C-N 112.922 -1.945 . . . . 0.0 109.977 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.663 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.52 -51.88 66.8 Favored 'General case' 0 C--N 1.321 -0.634 0 CA-C-N 115.369 -0.832 . . . . 0.0 110.828 -179.782 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.663 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 49.4 p-80 -77.82 -38.47 46.32 Favored 'General case' 0 CA--C 1.499 -1.01 0 C-N-CA 119.255 -0.978 . . . . 0.0 109.004 179.523 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.604 HD23 ' O ' ' A' ' 15' ' ' LEU . 1.0 OUTLIER -49.77 -32.3 13.51 Favored 'General case' 0 C--N 1.315 -0.9 0 N-CA-C 106.86 -1.533 . . . . 0.0 106.86 176.738 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.564 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -67.49 -59.66 3.19 Favored 'General case' 0 CA--C 1.513 -0.474 0 CA-C-N 114.062 -1.426 . . . . 0.0 108.955 178.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.8 mt -48.38 -49.48 34.5 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 114.766 -1.106 . . . . 0.0 108.622 178.665 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.15 -42.26 76.7 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 114.728 -1.123 . . . . 0.0 109.653 178.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 CA-C-N 115.304 -0.862 . . . . 0.0 108.89 178.684 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.596 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 6.2 m-70 . . . . . 0 CA--C 1.509 -0.617 0 N-CA-C 108.457 -0.942 . . . . 0.0 108.457 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -37.74 -47.29 0.98 Allowed 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 113.21 -1.814 . . . . 0.0 109.76 177.552 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.44 HD23 ' HA ' ' A' ' 12' ' ' LEU . 55.5 mt -84.71 -46.76 11.13 Favored 'General case' 0 CA--C 1.496 -1.122 0 CA-C-N 113.569 -1.651 . . . . 0.0 108.974 -179.929 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.596 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -45.73 -30.84 1.73 Allowed 'General case' 0 C--N 1.314 -0.963 0 N-CA-C 108.462 -0.94 . . . . 0.0 108.462 178.922 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.476 ' N ' ' O ' ' A' ' 10' ' ' HIS . 3.7 t-80 -71.18 -56.17 6.63 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 114.199 -1.364 . . . . 0.0 109.098 178.627 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.625 ' HA ' ' CE1' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -56.1 -37.57 69.56 Favored 'General case' 0 CA--C 1.501 -0.936 0 N-CA-C 106.89 -1.522 . . . . 0.0 106.89 177.376 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.443 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -60.98 -31.28 70.88 Favored 'General case' 0 C--N 1.309 -1.159 0 CA-C-N 113.026 -1.897 . . . . 0.0 110.077 -179.433 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.681 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.23 -51.95 67.4 Favored 'General case' 0 C--N 1.321 -0.649 0 CA-C-N 115.302 -0.863 . . . . 0.0 110.501 -179.822 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.681 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 40.1 p-80 -76.93 -41.06 44.93 Favored 'General case' 0 CA--C 1.497 -1.077 0 C-N-CA 119.236 -0.986 . . . . 0.0 108.582 179.271 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.546 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -48.57 -33.34 9.53 Favored 'General case' 0 C--N 1.319 -0.752 0 N-CA-C 106.945 -1.502 . . . . 0.0 106.945 176.944 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.632 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -61.17 -59.92 4.57 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 114.189 -1.369 . . . . 0.0 109.023 179.042 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.6 mp -56.94 -44.9 82.98 Favored 'General case' 0 C--N 1.316 -0.854 0 CA-C-N 114.783 -1.099 . . . . 0.0 109.003 178.678 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.1 -36.77 73.35 Favored 'General case' 0 C--N 1.324 -0.511 0 CA-C-N 115.0 -1.0 . . . . 0.0 109.933 179.126 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.475 HD22 ' HA ' ' A' ' 23' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.322 -0.596 0 CA-C-N 115.586 -0.734 . . . . 0.0 109.413 179.582 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.62 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 39.5 m170 . . . . . 0 CA--C 1.504 -0.815 0 CA-C-O 122.542 1.163 . . . . 0.0 108.142 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 6.7 m170 -38.6 -47.73 1.36 Allowed 'General case' 0 C--N 1.307 -1.258 0 CA-C-N 112.535 -2.121 . . . . 0.0 110.306 178.046 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.541 HD13 HD22 ' A' ' 15' ' ' LEU . 4.4 mm? -84.63 -41.73 16.08 Favored 'General case' 0 C--N 1.307 -1.25 0 CA-C-N 113.694 -1.594 . . . . 0.0 109.02 179.798 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.62 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -52.62 -30.26 30.45 Favored 'General case' 0 C--N 1.318 -0.774 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 178.616 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.59 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -67.64 -54.4 19.99 Favored 'General case' 0 C--N 1.322 -0.626 0 CA-C-N 114.246 -1.343 . . . . 0.0 109.112 178.853 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.59 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -56.86 -34.33 67.7 Favored 'General case' 0 C--N 1.313 -0.98 0 N-CA-C 106.351 -1.722 . . . . 0.0 106.351 177.25 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -69.16 -29.89 67.99 Favored 'General case' 0 C--N 1.308 -1.203 0 CA-C-N 112.931 -1.94 . . . . 0.0 110.105 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.718 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -59.11 -49.79 76.53 Favored 'General case' 0 C--N 1.322 -0.602 0 CA-C-N 115.483 -0.781 . . . . 0.0 110.613 -179.418 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.599 ' N ' HD23 ' A' ' 17' ' ' LEU . 29.6 p80 -73.83 -44.04 56.86 Favored 'General case' 0 CA--C 1.495 -1.135 0 C-N-CA 118.846 -1.142 . . . . 0.0 108.91 179.908 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.542 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.82 -33.22 10.08 Favored 'General case' 0 C--N 1.31 -1.122 0 N-CA-C 107.318 -1.364 . . . . 0.0 107.318 176.714 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.718 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -60.82 -56.63 18.96 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 114.005 -1.452 . . . . 0.0 109.648 179.623 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 61.9 mt -46.23 -49.45 17.16 Favored 'General case' 0 C--N 1.321 -0.662 0 CA-C-N 114.777 -1.101 . . . . 0.0 108.872 179.265 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.8 -44.52 86.36 Favored 'General case' 0 C--N 1.322 -0.609 0 CA-C-N 114.761 -1.109 . . . . 0.0 109.359 178.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.442 HD22 ' HA ' ' A' ' 23' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.537 0 CA-C-N 115.326 -0.852 . . . . 0.0 109.007 179.021 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.426 ' O ' ' N ' ' A' ' 14' ' ' HIS . 6.4 m-70 . . . . . 0 CA--C 1.51 -0.585 0 N-CA-C 107.159 -1.423 . . . . 0.0 107.159 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -44.29 -40.95 5.61 Favored 'General case' 0 C--N 1.315 -0.931 0 CA-C-N 113.205 -1.816 . . . . 0.0 109.806 177.945 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.496 HD13 ' HA ' ' A' ' 12' ' ' LEU . 4.4 mm? -78.29 -44.82 24.31 Favored 'General case' 0 C--N 1.318 -0.777 0 CA-C-N 114.943 -1.026 . . . . 0.0 108.791 179.467 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.505 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -54.26 -29.86 48.37 Favored 'General case' 0 C--N 1.32 -0.703 0 CA-C-N 114.738 -1.119 . . . . 0.0 108.277 178.306 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.584 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -68.21 -50.12 56.26 Favored 'General case' 0 C--N 1.32 -0.695 0 CA-C-N 114.925 -1.034 . . . . 0.0 109.403 179.099 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.584 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -57.67 -34.28 69.22 Favored 'General case' 0 CA--C 1.495 -1.17 0 N-CA-C 106.291 -1.744 . . . . 0.0 106.291 177.382 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.521 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -70.83 -30.77 67.29 Favored 'General case' 0 C--N 1.303 -1.416 0 CA-C-N 113.032 -1.895 . . . . 0.0 109.474 179.364 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.664 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -56.29 -47.78 77.96 Favored 'General case' 0 C--N 1.32 -0.708 0 CA-C-N 115.44 -0.8 . . . . 0.0 111.09 -179.5 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.664 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 45.2 p-80 -79.25 -46.44 17.82 Favored 'General case' 0 CA--C 1.499 -1.003 0 C-N-CA 119.108 -1.037 . . . . 0.0 108.653 179.48 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.515 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -48.88 -34.85 13.45 Favored 'General case' 0 C--N 1.315 -0.914 0 N-CA-C 107.077 -1.453 . . . . 0.0 107.077 176.763 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.521 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -68.09 -57.51 5.98 Favored 'General case' 0 CA--C 1.509 -0.608 0 CA-C-N 114.11 -1.405 . . . . 0.0 108.773 179.001 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -48.88 -47.06 43.36 Favored 'General case' 0 C--N 1.319 -0.726 0 CA-C-N 114.723 -1.126 . . . . 0.0 108.465 178.686 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.42 -49.9 75.73 Favored 'General case' 0 C--N 1.324 -0.527 0 CA-C-N 114.931 -1.031 . . . . 0.0 109.129 178.515 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.322 -0.595 0 CA-C-N 115.189 -0.914 . . . . 0.0 110.007 178.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.528 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 2.7 m-70 . . . . . 0 CA--C 1.506 -0.725 0 N-CA-C 107.648 -1.242 . . . . 0.0 107.648 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.5 m-70 -43.65 -42.93 5.51 Favored 'General case' 0 C--N 1.315 -0.915 0 CA-C-N 113.153 -1.839 . . . . 0.0 108.983 177.48 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 46.1 mt -80.71 -48.49 12.49 Favored 'General case' 0 C--N 1.315 -0.895 0 CA-C-N 114.279 -1.328 . . . . 0.0 108.636 179.052 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.528 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -47.55 -31.1 4.07 Favored 'General case' 0 C--N 1.32 -0.704 0 CA-C-N 114.922 -1.036 . . . . 0.0 108.604 178.45 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.507 ' N ' ' O ' ' A' ' 10' ' ' HIS . 0.6 OUTLIER -68.53 -56.4 8.47 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 114.708 -1.133 . . . . 0.0 109.251 178.783 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.62 ' HA ' ' CE1' ' A' ' 18' ' ' HIS . 0.3 OUTLIER -56.12 -36.52 68.31 Favored 'General case' 0 CA--C 1.496 -1.116 0 N-CA-C 106.575 -1.639 . . . . 0.0 106.575 177.531 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.461 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -66.51 -31.45 72.19 Favored 'General case' 0 C--N 1.307 -1.275 0 CA-C-N 112.714 -2.039 . . . . 0.0 110.313 -179.701 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.575 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -60.69 -47.15 87.56 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.669 -179.266 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.62 ' CE1' ' HA ' ' A' ' 15' ' ' LEU . 47.5 p-80 -79.01 -43.43 24.34 Favored 'General case' 0 CA--C 1.499 -0.987 0 C-N-CA 118.799 -1.16 . . . . 0.0 109.231 179.305 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.516 HD13 ' NE2' ' A' ' 18' ' ' HIS . 1.6 mp -50.81 -31.19 16.29 Favored 'General case' 0 C--N 1.313 -1.016 0 N-CA-C 107.322 -1.362 . . . . 0.0 107.322 176.486 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.575 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -64.68 -58.89 5.05 Favored 'General case' 0 CA--C 1.509 -0.609 0 CA-C-N 114.123 -1.399 . . . . 0.0 109.748 179.715 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.56 -47.91 28.03 Favored 'General case' 0 C--N 1.318 -0.785 0 CA-C-N 115.142 -0.935 . . . . 0.0 109.565 179.707 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.91 -46.17 67.91 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 115.205 -0.907 . . . . 0.0 110.369 179.812 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 46.2 mt . . . . . 0 C--N 1.322 -0.601 0 CA-C-O 121.591 0.71 . . . . 0.0 109.551 179.309 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.589 ' O ' ' N ' ' A' ' 14' ' ' HIS . 27.4 m170 . . . . . 0 CA--C 1.507 -0.706 0 N-CA-C 107.666 -1.235 . . . . 0.0 107.666 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.5 m-70 -45.6 -41.36 9.98 Favored 'General case' 0 C--N 1.311 -1.075 0 CA-C-N 113.135 -1.848 . . . . 0.0 109.597 178.046 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 16' ' ' ALA . 2.0 mm? -82.17 -43.31 17.89 Favored 'General case' 0 CA--C 1.502 -0.891 0 CA-C-N 114.449 -1.251 . . . . 0.0 108.598 179.262 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.486 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -54.54 -30.01 52.59 Favored 'General case' 0 C--N 1.314 -0.935 0 CA-C-N 114.744 -1.116 . . . . 0.0 108.018 178.189 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' HIS . . . . . 0.589 ' N ' ' O ' ' A' ' 10' ' ' HIS . 2.0 t60 -73.14 -51.96 15.97 Favored 'General case' 0 C--N 1.321 -0.653 0 CA-C-N 114.48 -1.236 . . . . 0.0 109.313 179.182 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.669 ' HA ' ' CE1' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -57.21 -37.2 71.86 Favored 'General case' 0 CA--C 1.494 -1.207 0 N-CA-C 106.133 -1.802 . . . . 0.0 106.133 177.209 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.492 ' HA ' ' HB2' ' A' ' 19' ' ' LEU . . . -65.14 -31.91 73.33 Favored 'General case' 0 C--N 1.314 -0.968 0 CA-C-N 112.676 -2.056 . . . . 0.0 109.627 179.568 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.704 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.47 -47.87 82.62 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.704 -0.68 . . . . 0.0 110.686 -179.574 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.669 ' CE1' ' HA ' ' A' ' 15' ' ' LEU . 48.7 p-80 -80.27 -42.85 22.38 Favored 'General case' 0 CA--C 1.499 -0.999 0 C-N-CA 119.183 -1.007 . . . . 0.0 108.637 178.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.586 HD13 ' NE2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -49.06 -33.53 11.65 Favored 'General case' 0 C--N 1.316 -0.888 0 N-CA-C 107.248 -1.39 . . . . 0.0 107.248 176.416 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.464 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -65.67 -62.09 1.71 Allowed 'General case' 0 CA--C 1.506 -0.719 0 CA-C-N 114.108 -1.406 . . . . 0.0 108.926 179.084 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.426 ' HA ' HD23 ' A' ' 21' ' ' LEU . 74.6 mt -49.78 -49.74 47.37 Favored 'General case' 0 C--N 1.319 -0.752 0 CA-C-N 115.599 -0.728 . . . . 0.0 109.195 178.646 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.78 -37.45 51.48 Favored 'General case' 0 C--N 1.319 -0.73 0 CA-C-N 115.051 -0.977 . . . . 0.0 110.497 179.546 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.323 -0.565 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.481 179.306 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.8 pttm . . . . . 0 N--CA 1.487 1.385 0 N-CA-C 108.767 -0.827 . . . . 0.0 108.767 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -78.65 115.2 18.19 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.188 -0.46 . . . . 0.0 109.896 179.609 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -122.55 158.21 30.39 Favored 'General case' 0 C--O 1.234 0.276 0 N-CA-C 110.091 -0.337 . . . . 0.0 110.091 179.924 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.2 mt -112.69 -176.26 2.86 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 109.638 -0.504 . . . . 0.0 109.638 179.657 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -80.47 127.12 32.05 Favored 'General case' 0 C--N 1.323 -0.555 0 CA-C-N 116.071 -0.513 . . . . 0.0 109.83 179.346 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -170.8 171.05 6.26 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.651 -179.912 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -96.34 114.09 25.74 Favored 'General case' 0 C--N 1.329 -0.323 0 N-CA-C 109.524 -0.547 . . . . 0.0 109.524 179.088 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.484 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -59.28 -24.36 63.18 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 115.689 -0.687 . . . . 0.0 111.268 -179.027 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -71.35 -67.26 0.53 Allowed 'General case' 0 C--N 1.312 -1.057 0 CA-C-N 115.113 -0.949 . . . . 0.0 110.17 179.913 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.541 ' O ' ' N ' ' A' ' 14' ' ' HIS . 3.1 m-70 -49.85 -40.36 42.1 Favored 'General case' 0 CA--C 1.5 -0.945 0 N-CA-C 107.357 -1.349 . . . . 0.0 107.357 178.875 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.484 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -43.26 -44.64 5.45 Favored 'General case' 0 C--N 1.314 -0.945 0 CA-C-N 113.018 -1.901 . . . . 0.0 110.268 178.4 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.54 -47.73 58.94 Favored 'General case' 0 C--N 1.315 -0.901 0 CA-C-N 114.896 -1.047 . . . . 0.0 109.273 -179.442 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.468 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -60.23 -29.32 68.67 Favored 'General case' 0 C--N 1.315 -0.918 0 CA-C-N 114.691 -1.141 . . . . 0.0 108.766 178.723 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.632 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -70.61 -51.61 27.04 Favored 'General case' 0 C--N 1.318 -0.798 0 CA-C-N 114.731 -1.122 . . . . 0.0 109.945 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.632 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.8 OUTLIER -55.78 -37.28 68.36 Favored 'General case' 0 CA--C 1.492 -1.283 0 N-CA-C 106.015 -1.846 . . . . 0.0 106.015 177.544 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.468 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -66.1 -31.61 72.57 Favored 'General case' 0 C--N 1.311 -1.091 0 CA-C-N 112.972 -1.922 . . . . 0.0 110.059 -179.71 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.649 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -57.94 -50.27 73.95 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 115.469 -0.787 . . . . 0.0 110.857 -179.534 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.646 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 46.9 p-80 -78.42 -42.92 28.71 Favored 'General case' 0 CA--C 1.498 -1.039 0 C-N-CA 119.013 -1.075 . . . . 0.0 108.859 179.416 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.544 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.3 OUTLIER -47.51 -33.52 6.42 Favored 'General case' 0 C--N 1.316 -0.882 0 N-CA-C 107.323 -1.362 . . . . 0.0 107.323 177.114 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.437 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -66.54 -63.53 1.05 Allowed 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 114.536 -1.211 . . . . 0.0 109.657 179.718 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.456 ' HA ' HD13 ' A' ' 21' ' ' LEU . 2.6 mm? -53.16 -46.25 68.8 Favored 'General case' 0 C--N 1.318 -0.803 0 CA-C-N 115.56 -0.746 . . . . 0.0 109.615 179.406 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.05 -36.7 68.33 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-N 115.314 -0.857 . . . . 0.0 110.956 -179.829 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 4.5 mp -86.7 -42.88 13.02 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-O 121.29 0.567 . . . . 0.0 110.664 -179.668 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.472 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.0 OUTLIER -72.05 -39.36 69.12 Favored 'General case' 0 C--N 1.315 -0.928 0 CA-C-N 115.219 -0.9 . . . . 0.0 112.062 -178.777 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.425 ' NZ ' ' O ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -77.19 114.4 15.96 Favored 'General case' 0 C--N 1.32 -0.698 0 C-N-CA 120.67 -0.412 . . . . 0.0 111.082 -178.652 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.425 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.216 -0.678 0 CA-C-O 117.823 -1.084 . . . . 0.0 109.637 179.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.656 ' O ' ' N ' ' A' ' 3' ' ' ALA . 0.5 OUTLIER . . . . . 0 N--CA 1.486 1.369 0 N-CA-C 109.059 -0.719 . . . . 0.0 109.059 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.534 ' HG3' ' N ' ' A' ' 3' ' ' ALA . 8.7 pttm 53.74 -44.77 0.02 OUTLIER 'General case' 0 N--CA 1.471 0.615 0 C-N-CA 123.746 0.819 . . . . 0.0 112.915 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.656 ' N ' ' O ' ' A' ' 1' ' ' LYS . . . -65.22 164.97 12.28 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-O 120.911 0.386 . . . . 0.0 110.333 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 3.9 tt -82.19 145.27 30.16 Favored 'General case' 0 C--N 1.324 -0.509 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.014 179.772 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 8.8 mt -115.5 168.41 10.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.232 179.375 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -117.2 -176.54 3.02 Favored 'General case' 0 C--N 1.325 -0.481 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.02 179.509 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.453 ' HA ' HD13 ' A' ' 7' ' ' LEU . 4.5 mm? -78.99 -172.21 2.98 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 116.299 -0.41 . . . . 0.0 110.129 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.447 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -135.76 -30.21 1.0 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 121.086 0.469 . . . . 0.0 111.485 -179.43 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.453 ' O ' ' N ' ' A' ' 12' ' ' LEU . 1.1 mm? -85.76 -58.29 2.71 Favored 'General case' 0 C--N 1.315 -0.917 0 CA-C-O 121.31 0.576 . . . . 0.0 110.945 -179.452 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.45 ' O ' ' N ' ' A' ' 14' ' ' HIS . 17.2 m170 -39.88 -36.36 0.44 Allowed 'General case' 0 C--N 1.317 -0.815 0 CA-C-O 122.458 1.123 . . . . 0.0 108.224 179.554 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.447 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.2 m-70 -43.08 -40.38 3.13 Favored 'General case' 0 C--N 1.314 -0.976 0 CA-C-N 113.01 -1.905 . . . . 0.0 110.774 178.429 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.483 ' HA ' HD22 ' A' ' 15' ' ' LEU . 6.5 mp -81.04 -44.17 18.45 Favored 'General case' 0 C--N 1.318 -0.792 0 CA-C-N 114.984 -1.007 . . . . 0.0 108.529 179.174 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.575 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -52.37 -31.16 32.4 Favored 'General case' 0 C--N 1.323 -0.572 0 N-CA-C 107.733 -1.21 . . . . 0.0 107.733 178.03 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.516 ' O ' ' HB3' ' A' ' 17' ' ' LEU . 3.1 t60 -68.61 -50.82 48.5 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 114.322 -1.308 . . . . 0.0 109.065 178.53 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.53 ' O ' ' CE1' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -56.87 -34.66 68.05 Favored 'General case' 0 CA--C 1.498 -1.056 0 N-CA-C 106.301 -1.74 . . . . 0.0 106.301 177.138 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.575 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -68.63 -31.61 70.89 Favored 'General case' 0 C--N 1.308 -1.198 0 CA-C-N 113.059 -1.882 . . . . 0.0 109.838 179.474 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.559 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -58.46 -49.57 76.86 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 115.693 -0.685 . . . . 0.0 110.962 -179.529 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.53 ' CE1' ' O ' ' A' ' 15' ' ' LEU . 42.9 p-80 -76.04 -42.8 46.58 Favored 'General case' 0 CA--C 1.5 -0.957 0 C-N-CA 119.057 -1.057 . . . . 0.0 108.814 179.573 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.466 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -48.32 -33.69 9.31 Favored 'General case' 0 C--N 1.315 -0.891 0 N-CA-C 107.074 -1.454 . . . . 0.0 107.074 176.854 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.559 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -70.48 -55.3 9.29 Favored 'General case' 0 CA--C 1.511 -0.542 0 CA-C-N 113.702 -1.59 . . . . 0.0 109.099 179.093 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.5 HD13 ' HA ' ' A' ' 21' ' ' LEU . 1.1 mm? -46.11 -52.06 12.82 Favored 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 114.817 -1.083 . . . . 0.0 108.651 178.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.78 -38.7 79.11 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 115.174 -0.921 . . . . 0.0 109.627 179.098 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.2 tp -64.17 -48.01 77.63 Favored 'General case' 0 C--N 1.322 -0.622 0 N-CA-C 108.804 -0.813 . . . . 0.0 108.804 178.611 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.8 -50.98 64.59 Favored 'General case' 0 C--N 1.32 -0.675 0 CA-C-N 114.646 -1.161 . . . . 0.0 109.888 179.077 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.495 ' NZ ' ' O ' ' A' ' 26' ' ' ALA . 3.7 tttm -164.44 128.63 2.6 Favored 'General case' 0 C--N 1.319 -0.744 0 CA-C-N 115.291 -0.868 . . . . 0.0 109.769 179.69 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.495 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.806 0 CA-C-O 117.853 -1.07 . . . . 0.0 109.992 179.762 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 7.7 mttp . . . . . 0 N--CA 1.486 1.359 0 N-CA-C 108.767 -0.827 . . . . 0.0 108.767 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 30.7 mtmm -88.76 -123.15 0.05 Allowed 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.111 -0.495 . . . . 0.0 109.875 179.399 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 46.95 30.71 1.3 Allowed 'General case' 0 C--O 1.237 0.395 0 CA-C-O 120.895 0.379 . . . . 0.0 111.277 179.448 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -88.07 176.1 7.45 Favored 'General case' 0 C--N 1.325 -0.492 0 C-N-CA 120.554 -0.458 . . . . 0.0 109.786 179.168 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 tp -112.35 129.09 56.42 Favored 'General case' 0 C--N 1.322 -0.601 0 CA-C-O 120.972 0.415 . . . . 0.0 109.981 179.544 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.5 ' O ' ' NE2' ' A' ' 11' ' ' HIS . . . -163.08 -164.28 0.95 Allowed 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 115.479 -0.782 . . . . 0.0 109.472 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 50.34 -159.62 0.08 Allowed 'General case' 0 C--N 1.329 -0.307 0 N-CA-C 109.664 -0.495 . . . . 0.0 109.664 179.899 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -161.82 -34.66 0.04 OUTLIER 'General case' 0 N--CA 1.465 0.281 0 C-N-CA 120.79 -0.364 . . . . 0.0 111.66 179.511 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.475 ' O ' ' N ' ' A' ' 12' ' ' LEU . 0.9 OUTLIER -95.37 -47.17 6.4 Favored 'General case' 0 C--N 1.32 -0.705 0 CA-C-O 121.064 0.459 . . . . 0.0 110.672 -179.173 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.439 ' C ' ' O ' ' A' ' 9' ' ' LEU . 12.5 m-70 -42.15 -36.11 1.1 Allowed 'General case' 0 C--N 1.32 -0.693 0 N-CA-C 107.312 -1.366 . . . . 0.0 107.312 179.116 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.5 ' NE2' ' O ' ' A' ' 6' ' ' ALA . 10.0 m-70 -40.26 -44.97 1.99 Allowed 'General case' 0 C--N 1.314 -0.951 0 CA-C-N 112.7 -2.045 . . . . 0.0 110.512 177.581 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.475 ' N ' ' O ' ' A' ' 9' ' ' LEU . 0.8 OUTLIER -73.79 -41.71 62.01 Favored 'General case' 0 C--N 1.314 -0.948 0 CA-C-N 113.897 -1.501 . . . . 0.0 109.253 -179.62 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.433 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -50.84 -30.69 15.06 Favored 'General case' 0 C--N 1.319 -0.758 0 CA-C-N 114.843 -1.071 . . . . 0.0 108.953 179.243 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.657 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -74.21 -51.77 14.44 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 114.883 -1.053 . . . . 0.0 109.334 179.228 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.657 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -55.69 -38.05 69.16 Favored 'General case' 0 CA--C 1.496 -1.096 0 N-CA-C 106.39 -1.707 . . . . 0.0 106.39 177.136 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.455 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -61.5 -32.58 72.61 Favored 'General case' 0 C--N 1.315 -0.928 0 CA-C-N 112.968 -1.924 . . . . 0.0 110.373 -179.482 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.633 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -59.72 -48.65 80.84 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.245 -179.926 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.63 ' CE1' HD13 ' A' ' 19' ' ' LEU . 24.0 p80 -80.91 -42.13 21.89 Favored 'General case' 0 CA--C 1.498 -1.033 0 C-N-CA 118.549 -1.26 . . . . 0.0 109.476 179.335 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.63 HD13 ' CE1' ' A' ' 18' ' ' HIS . 2.6 mp -52.18 -32.17 34.88 Favored 'General case' 0 C--N 1.31 -1.126 0 N-CA-C 107.512 -1.292 . . . . 0.0 107.512 176.592 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -61.59 -60.5 3.59 Favored 'General case' 0 CA--C 1.508 -0.654 0 CA-C-N 114.547 -1.206 . . . . 0.0 108.642 179.695 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.566 ' O ' ' N ' ' A' ' 25' ' ' LYS . 69.5 mt -53.5 -46.4 70.04 Favored 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 114.394 -1.276 . . . . 0.0 109.003 178.581 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.97 -44.93 74.86 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-N 114.653 -1.158 . . . . 0.0 110.314 179.456 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.488 HD23 ' O ' ' A' ' 19' ' ' LEU . 1.9 mm? -70.4 -45.72 65.42 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-O 121.291 0.567 . . . . 0.0 110.05 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -72.61 -18.54 61.59 Favored 'General case' 0 C--N 1.32 -0.709 0 CA-C-N 115.507 -0.769 . . . . 0.0 110.585 -179.752 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.625 ' HZ3' ' C ' ' A' ' 26' ' ' ALA . 1.9 tptp 57.91 72.9 0.49 Allowed 'General case' 0 C--N 1.324 -0.529 0 CA-C-O 121.499 0.666 . . . . 0.0 109.388 -178.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.625 ' C ' ' HZ3' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.211 -0.956 0 CA-C-O 117.952 -1.023 . . . . 0.0 110.652 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.451 0 N-CA-C 109.043 -0.725 . . . . 0.0 109.043 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.5 mtpp -124.48 -178.88 4.26 Favored 'General case' 0 C--O 1.234 0.283 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.02 179.719 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 47.62 72.65 0.24 Allowed 'General case' 0 C--O 1.238 0.465 0 CA-C-O 121.037 0.446 . . . . 0.0 110.747 179.687 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.7 pp -153.13 -30.47 0.13 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.034 -0.53 . . . . 0.0 110.778 179.656 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -80.07 -166.71 1.08 Allowed 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.557 -179.697 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . 66.79 177.05 0.23 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.83 -0.623 . . . . 0.0 111.267 179.629 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.422 HD12 ' H ' ' A' ' 10' ' ' HIS . 0.3 OUTLIER -128.61 86.83 2.5 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.025 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.509 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -71.35 -15.67 62.4 Favored 'General case' 0 C--N 1.322 -0.588 0 CA-C-O 121.301 0.572 . . . . 0.0 111.126 -179.607 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.548 ' O ' ' N ' ' A' ' 12' ' ' LEU . 3.9 mt -76.15 -66.44 0.79 Allowed 'General case' 0 C--N 1.31 -1.127 0 CA-C-N 115.076 -0.966 . . . . 0.0 111.643 -179.066 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.44 ' C ' ' O ' ' A' ' 9' ' ' LEU . 2.3 m170 -35.4 -42.48 0.21 Allowed 'General case' 0 CA--C 1.51 -0.577 0 CA-C-O 122.224 1.011 . . . . 0.0 108.836 -179.631 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.509 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.5 OUTLIER -40.71 -45.81 2.48 Favored 'General case' 0 C--N 1.314 -0.958 0 CA-C-N 112.888 -1.96 . . . . 0.0 110.475 177.955 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.548 ' N ' ' O ' ' A' ' 9' ' ' LEU . 3.7 mm? -76.21 -45.81 31.32 Favored 'General case' 0 C--N 1.31 -1.135 0 CA-C-N 114.029 -1.441 . . . . 0.0 109.485 179.903 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -54.71 -34.4 62.35 Favored 'General case' 0 C--N 1.318 -0.791 0 CA-C-N 115.075 -0.966 . . . . 0.0 110.659 -179.661 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.63 ' CG ' ' N ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -69.2 -55.11 11.58 Favored 'General case' 0 C--N 1.318 -0.788 0 CA-C-O 121.991 0.9 . . . . 0.0 109.787 179.659 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.876 HD12 ' NE2' ' A' ' 18' ' ' HIS . 12.7 tp -58.07 -39.23 77.98 Favored 'General case' 0 C--N 1.306 -1.311 0 N-CA-C 107.115 -1.439 . . . . 0.0 107.115 178.656 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -67.39 -32.76 73.88 Favored 'General case' 0 C--N 1.3 -1.58 0 CA-C-N 112.555 -2.112 . . . . 0.0 110.351 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.613 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -57.02 -50.29 73.17 Favored 'General case' 0 C--N 1.319 -0.739 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.809 -179.372 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.876 ' NE2' HD12 ' A' ' 15' ' ' LEU . 27.5 p80 -78.41 -40.49 35.78 Favored 'General case' 0 CA--C 1.498 -1.057 0 C-N-CA 118.697 -1.201 . . . . 0.0 109.024 179.836 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.652 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -49.54 -33.57 15.16 Favored 'General case' 0 C--N 1.315 -0.929 0 N-CA-C 107.039 -1.467 . . . . 0.0 107.039 176.818 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -61.39 -57.43 12.28 Favored 'General case' 0 CA--C 1.509 -0.61 0 CA-C-N 113.921 -1.491 . . . . 0.0 108.496 178.702 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.415 ' O ' ' N ' ' A' ' 25' ' ' LYS . 9.1 mp -52.28 -43.46 64.44 Favored 'General case' 0 C--N 1.315 -0.903 0 CA-C-N 114.695 -1.139 . . . . 0.0 108.772 178.484 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.479 ' HB3' ' O ' ' A' ' 19' ' ' LEU . . . -52.28 -41.07 62.56 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.013 -0.994 . . . . 0.0 110.902 179.815 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 5.1 mp -61.13 -48.91 79.46 Favored 'General case' 0 C--N 1.325 -0.499 0 CA-C-O 121.615 0.722 . . . . 0.0 109.247 179.751 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -86.36 -88.69 0.12 Allowed 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 114.824 -1.08 . . . . 0.0 110.023 179.18 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.593 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -132.6 135.61 46.01 Favored 'General case' 0 C--N 1.322 -0.595 0 CA-C-N 115.734 -0.666 . . . . 0.0 109.467 178.972 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.793 0 CA-C-O 118.145 -0.931 . . . . 0.0 109.637 179.755 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.0 mttp . . . . . 0 N--CA 1.49 1.536 0 N-CA-C 108.509 -0.923 . . . . 0.0 108.509 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.36 -166.4 1.58 Allowed 'General case' 0 C--N 1.326 -0.428 0 N-CA-C 109.465 -0.569 . . . . 0.0 109.465 179.387 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -99.21 -169.01 1.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 109.061 -0.718 . . . . 0.0 109.061 178.936 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 10.2 mp -85.96 171.42 11.46 Favored 'General case' 0 C--N 1.323 -0.568 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 179.054 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.42 ' O ' ' N ' ' A' ' 7' ' ' LEU . 0.7 OUTLIER -58.81 142.25 50.85 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 107.954 -1.128 . . . . 0.0 107.954 178.604 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.493 ' O ' ' HB2' ' A' ' 7' ' ' LEU . . . 55.84 -94.0 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.349 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 -177.853 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.542 HD12 ' HG ' ' A' ' 9' ' ' LEU . 0.1 OUTLIER 165.0 140.21 0.01 OUTLIER 'General case' 0 N--CA 1.466 0.339 0 O-C-N 123.522 0.514 . . . . 0.0 110.087 177.902 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.52 ' H ' HD13 ' A' ' 7' ' ' LEU . . . -49.29 -26.03 2.76 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-O 121.093 0.473 . . . . 0.0 109.829 179.129 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.542 ' HG ' HD12 ' A' ' 7' ' ' LEU . 7.8 mt -81.77 -50.64 9.01 Favored 'General case' 0 C--N 1.32 -0.698 0 CA-C-N 115.41 -0.813 . . . . 0.0 110.282 179.609 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.587 ' O ' ' N ' ' A' ' 14' ' ' HIS . 1.9 m80 -33.98 -40.85 0.09 Allowed 'General case' 0 CA--C 1.507 -0.685 0 CA-C-N 114.858 -1.064 . . . . 0.0 108.266 179.845 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.514 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 2.1 m-70 -36.87 -48.47 0.75 Allowed 'General case' 0 C--N 1.315 -0.931 0 CA-C-N 113.141 -1.845 . . . . 0.0 110.217 177.773 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.541 ' N ' ' O ' ' A' ' 9' ' ' LEU . 4.3 mm? -83.41 -45.8 13.26 Favored 'General case' 0 C--N 1.311 -1.101 0 CA-C-N 113.718 -1.583 . . . . 0.0 109.052 -179.79 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.575 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -50.34 -29.42 9.84 Favored 'General case' 0 C--N 1.319 -0.718 0 N-CA-C 108.394 -0.965 . . . . 0.0 108.394 178.652 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.587 ' N ' ' O ' ' A' ' 10' ' ' HIS . 2.5 t-80 -69.63 -54.95 11.5 Favored 'General case' 0 C--N 1.322 -0.62 0 CA-C-N 114.449 -1.251 . . . . 0.0 109.009 179.035 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.549 ' O ' ' HB2' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -57.26 -35.83 70.23 Favored 'General case' 0 CA--C 1.498 -1.029 0 N-CA-C 106.443 -1.688 . . . . 0.0 106.443 177.09 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.458 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -66.43 -31.27 71.93 Favored 'General case' 0 C--N 1.311 -1.074 0 CA-C-N 113.022 -1.899 . . . . 0.0 110.104 179.862 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.725 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -59.21 -51.74 68.67 Favored 'General case' 0 CA--C 1.51 -0.596 0 CA-C-N 115.523 -0.762 . . . . 0.0 110.294 -179.557 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.451 ' CE1' ' O ' ' A' ' 15' ' ' LEU . 38.6 p-80 -74.84 -41.31 60.12 Favored 'General case' 0 CA--C 1.498 -1.052 0 C-N-CA 118.751 -1.18 . . . . 0.0 108.443 179.591 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.549 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -49.08 -32.89 10.51 Favored 'General case' 0 C--N 1.318 -0.801 0 N-CA-C 106.787 -1.56 . . . . 0.0 106.787 176.966 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.725 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -61.57 -59.65 4.9 Favored 'General case' 0 C--N 1.321 -0.643 0 CA-C-N 113.721 -1.581 . . . . 0.0 108.855 178.909 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 10.1 mp -48.86 -45.87 41.52 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-N 115.225 -0.898 . . . . 0.0 108.8 178.7 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.48 -41.0 98.49 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.233 -0.894 . . . . 0.0 109.059 178.635 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.432 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -61.34 -45.87 92.62 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-N 115.446 -0.797 . . . . 0.0 109.209 178.957 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.487 ' O ' ' HB2' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -56.65 -33.62 66.53 Favored 'General case' 0 C--N 1.323 -0.564 0 CA-C-N 115.186 -0.915 . . . . 0.0 109.351 179.514 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.487 ' HB2' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER 167.98 136.98 0.02 OUTLIER 'General case' 0 C--O 1.234 0.248 0 CA-C-N 115.168 -0.924 . . . . 0.0 109.957 179.318 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.476 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.216 -0.685 0 CA-C-O 118.009 -0.996 . . . . 0.0 109.645 179.273 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.465 0 N-CA-C 109.649 -0.5 . . . . 0.0 109.649 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.0 tmtp? -143.08 132.92 24.0 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 109.46 -0.57 . . . . 0.0 109.46 179.907 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -83.55 149.58 26.5 Favored 'General case' 0 C--N 1.33 -0.265 0 N-CA-C 109.946 -0.391 . . . . 0.0 109.946 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -99.75 -69.88 0.75 Allowed 'General case' 0 C--N 1.33 -0.243 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 179.22 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -102.53 112.46 25.21 Favored 'General case' 0 C--O 1.234 0.254 0 N-CA-C 109.187 -0.671 . . . . 0.0 109.187 178.853 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -137.12 -150.8 0.37 Allowed 'General case' 0 C--N 1.324 -0.501 0 CA-C-O 120.753 0.311 . . . . 0.0 110.407 -179.413 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.493 ' CD2' ' N ' ' A' ' 7' ' ' LEU . 2.0 mm? -76.69 105.57 7.83 Favored 'General case' 0 C--N 1.327 -0.388 0 N-CA-C 109.426 -0.583 . . . . 0.0 109.426 179.397 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.528 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -109.52 -20.48 12.86 Favored 'General case' 0 N--CA 1.468 0.435 0 CA-C-O 121.107 0.479 . . . . 0.0 111.367 -178.891 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.423 ' C ' ' N ' ' A' ' 11' ' ' HIS . 8.7 mp -84.33 -56.97 3.36 Favored 'General case' 0 C--N 1.313 -1.003 0 CA-C-N 115.616 -0.72 . . . . 0.0 111.281 -179.239 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.474 ' O ' ' N ' ' A' ' 13' ' ' ALA . 2.0 p-80 -44.67 -31.72 1.26 Allowed 'General case' 0 C--N 1.319 -0.756 0 CA-C-O 122.533 1.158 . . . . 0.0 108.281 -179.924 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.533 ' O ' HD22 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -44.46 -32.75 1.47 Allowed 'General case' 0 N--CA 1.44 -0.974 0 CA-C-N 113.204 -1.817 . . . . 0.0 109.243 177.659 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.402 ' N ' ' O ' ' A' ' 9' ' ' LEU . 7.1 mp -83.59 -43.11 16.01 Favored 'General case' 0 CA--C 1.505 -0.772 0 CA-C-N 114.239 -1.346 . . . . 0.0 108.089 179.268 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.474 ' N ' ' O ' ' A' ' 10' ' ' HIS . . . -54.74 -30.88 57.52 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-N 114.316 -1.311 . . . . 0.0 107.615 177.666 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.645 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -67.38 -51.34 53.21 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 114.507 -1.224 . . . . 0.0 109.174 178.69 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.645 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.0 -33.45 70.73 Favored 'General case' 0 CA--C 1.496 -1.133 0 N-CA-C 106.53 -1.656 . . . . 0.0 106.53 177.844 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -70.45 -29.16 65.66 Favored 'General case' 0 C--N 1.302 -1.466 0 CA-C-N 113.137 -1.847 . . . . 0.0 109.496 179.399 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.757 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -60.24 -51.46 69.47 Favored 'General case' 0 C--N 1.322 -0.63 0 CA-C-N 115.248 -0.887 . . . . 0.0 110.981 -179.458 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.617 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 31.5 p80 -73.2 -41.97 63.2 Favored 'General case' 0 CA--C 1.498 -1.049 0 C-N-CA 119.467 -0.893 . . . . 0.0 108.692 179.795 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.516 HD13 ' HA ' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -50.17 -32.8 17.13 Favored 'General case' 0 C--N 1.315 -0.925 0 N-CA-C 107.164 -1.421 . . . . 0.0 107.164 177.09 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.704 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -63.01 -59.95 4.12 Favored 'General case' 0 CA--C 1.509 -0.612 0 CA-C-N 114.092 -1.413 . . . . 0.0 108.482 178.653 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.4 ' H ' ' HG ' ' A' ' 21' ' ' LEU . 64.1 mt -48.8 -47.62 42.01 Favored 'General case' 0 C--N 1.322 -0.61 0 CA-C-N 114.713 -1.13 . . . . 0.0 108.686 178.329 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.55 -53.3 48.11 Favored 'General case' 0 C--N 1.324 -0.519 0 CA-C-N 114.61 -1.177 . . . . 0.0 109.06 179.091 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 23' ' ' LEU . 1.3 mm? -61.68 -48.03 82.65 Favored 'General case' 0 C--N 1.321 -0.673 0 CA-C-N 115.474 -0.785 . . . . 0.0 109.862 179.19 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.491 ' NZ ' ' OXT' ' A' ' 26' ' ' ALA . 0.5 OUTLIER -59.06 -28.39 66.42 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.358 -0.837 . . . . 0.0 110.484 -179.744 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp 59.93 -103.32 0.16 Allowed 'General case' 0 C--N 1.324 -0.506 0 CA-C-N 115.962 -0.563 . . . . 0.0 111.206 -179.866 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.491 ' OXT' ' NZ ' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.866 0 CA-C-O 118.114 -0.946 . . . . 0.0 110.688 -179.717 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 30.6 mttm . . . . . 0 N--CA 1.482 1.128 0 N-CA-C 108.459 -0.941 . . . . 0.0 108.459 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 16.2 mtmm 62.08 171.01 0.13 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.581 179.867 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -78.28 94.68 4.85 Favored 'General case' 0 C--O 1.236 0.374 0 N-CA-C 108.936 -0.765 . . . . 0.0 108.936 179.05 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 68.4 mt -63.51 -159.71 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 116.108 -0.496 . . . . 0.0 109.89 -179.419 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 70.55 167.01 0.3 Allowed 'General case' 0 C--N 1.322 -0.599 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 -179.353 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -143.52 -156.58 0.7 Allowed 'General case' 0 C--N 1.323 -0.559 0 N-CA-C 110.172 -0.307 . . . . 0.0 110.172 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.454 HD23 ' HA ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -77.86 136.66 38.1 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 109.476 -0.564 . . . . 0.0 109.476 179.326 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.533 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . 179.05 -31.08 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.323 0.582 . . . . 0.0 110.655 -179.923 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.1 tt -76.38 -62.44 1.62 Allowed 'General case' 0 C--N 1.312 -1.041 0 CA-C-N 115.377 -0.828 . . . . 0.0 110.247 179.515 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.442 ' O ' ' N ' ' A' ' 14' ' ' HIS . 72.0 m-70 -52.9 -38.66 61.98 Favored 'General case' 0 CA--C 1.505 -0.779 0 N-CA-C 107.188 -1.412 . . . . 0.0 107.188 179.109 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.533 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -40.65 -41.84 1.59 Allowed 'General case' 0 C--N 1.314 -0.947 0 CA-C-N 112.925 -1.943 . . . . 0.0 109.699 177.658 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 16' ' ' ALA . 21.8 mt -78.81 -48.41 14.82 Favored 'General case' 0 C--N 1.319 -0.759 0 CA-C-N 114.577 -1.192 . . . . 0.0 108.949 179.828 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.494 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -50.45 -32.31 17.55 Favored 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.787 -1.097 . . . . 0.0 108.245 178.315 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.618 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.1 OUTLIER -69.02 -51.63 37.15 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 114.22 -1.354 . . . . 0.0 109.219 179.12 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.618 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.87 -35.66 71.29 Favored 'General case' 0 CA--C 1.5 -0.974 0 N-CA-C 106.245 -1.761 . . . . 0.0 106.245 177.244 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.494 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -67.11 -33.16 74.88 Favored 'General case' 0 C--N 1.311 -1.083 0 CA-C-N 113.092 -1.867 . . . . 0.0 109.924 -179.794 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.524 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -58.58 -50.64 73.07 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.483 -0.78 . . . . 0.0 110.564 -179.621 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.477 ' NE2' HD22 ' A' ' 19' ' ' LEU . 46.9 p-80 -76.2 -41.17 50.33 Favored 'General case' 0 CA--C 1.497 -1.064 0 C-N-CA 118.74 -1.184 . . . . 0.0 109.093 179.769 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.477 HD22 ' NE2' ' A' ' 18' ' ' HIS . 0.8 OUTLIER -50.56 -32.77 19.5 Favored 'General case' 0 C--N 1.315 -0.933 0 N-CA-C 107.305 -1.369 . . . . 0.0 107.305 176.539 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.524 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -69.44 -60.0 2.62 Favored 'General case' 0 C--N 1.322 -0.593 0 CA-C-N 113.959 -1.473 . . . . 0.0 109.147 179.599 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.455 HD13 ' HA ' ' A' ' 21' ' ' LEU . 4.0 mm? -48.85 -43.21 38.55 Favored 'General case' 0 C--N 1.321 -0.663 0 CA-C-N 114.817 -1.083 . . . . 0.0 109.094 179.089 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.84 -48.44 59.93 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.203 -0.908 . . . . 0.0 109.284 179.125 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.26 -50.75 51.71 Favored 'General case' 0 C--N 1.322 -0.623 0 CA-C-N 115.065 -0.971 . . . . 0.0 108.784 178.807 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.421 ' NZ ' ' O ' ' A' ' 26' ' ' ALA . 0.2 OUTLIER -52.23 -36.39 52.18 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 114.775 -1.102 . . . . 0.0 109.958 179.717 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 21' ' ' LEU . 0.1 OUTLIER 49.67 -93.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.796 179.582 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.421 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.857 0 CA-C-O 118.251 -0.881 . . . . 0.0 110.074 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 26.7 tttp . . . . . 0 N--CA 1.49 1.526 0 N-CA-C 109.542 -0.54 . . . . 0.0 109.542 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.76 139.11 33.78 Favored 'General case' 0 C--N 1.328 -0.335 0 N-CA-C 110.124 -0.324 . . . . 0.0 110.124 -179.438 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 63.35 120.98 0.02 OUTLIER 'General case' 0 N--CA 1.464 0.26 0 O-C-N 123.745 0.653 . . . . 0.0 110.724 179.863 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.445 ' C ' HD12 ' A' ' 4' ' ' LEU . 3.5 pp -65.33 -178.26 0.48 Allowed 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 109.734 -0.469 . . . . 0.0 109.734 179.524 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.927 HD23 HD12 ' A' ' 9' ' ' LEU . 2.4 tp -92.84 123.14 35.9 Favored 'General case' 0 C--N 1.32 -0.689 0 C-N-CA 120.043 -0.663 . . . . 0.0 111.39 -179.627 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -133.86 -70.12 0.53 Allowed 'General case' 0 C--N 1.325 -0.496 0 CA-C-N 114.899 -1.046 . . . . 0.0 108.596 178.836 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.661 ' C ' ' H ' ' A' ' 9' ' ' LEU . 2.8 pp -75.77 179.41 5.47 Favored 'General case' 0 C--N 1.327 -0.388 0 N-CA-C 107.866 -1.161 . . . . 0.0 107.866 177.753 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.549 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . 69.98 -30.58 0.2 Allowed 'General case' 0 C--N 1.323 -0.548 0 CA-C-O 121.496 0.665 . . . . 0.0 109.593 -178.563 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.927 HD12 HD23 ' A' ' 5' ' ' LEU . 1.6 tt -92.84 -60.89 1.7 Allowed 'General case' 0 C--N 1.314 -0.973 0 CA-C-N 114.706 -1.133 . . . . 0.0 108.274 178.396 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.515 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.9 m-70 -55.78 -35.33 66.15 Favored 'General case' 0 CA--C 1.505 -0.778 0 N-CA-C 106.238 -1.764 . . . . 0.0 106.238 177.66 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.549 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 1.1 m170 -43.71 -39.27 3.57 Favored 'General case' 0 N--CA 1.442 -0.869 0 CA-C-N 112.651 -2.068 . . . . 0.0 110.183 177.87 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.0 mt -80.86 -46.29 15.51 Favored 'General case' 0 C--N 1.316 -0.889 0 CA-C-N 114.781 -1.1 . . . . 0.0 108.643 179.759 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.551 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -53.16 -33.27 51.81 Favored 'General case' 0 C--N 1.316 -0.862 0 CA-C-N 114.507 -1.224 . . . . 0.0 107.946 178.481 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.574 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -66.15 -51.1 61.08 Favored 'General case' 0 C--N 1.321 -0.658 0 CA-C-N 114.24 -1.345 . . . . 0.0 109.395 178.9 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.701 ' HA ' ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -58.05 -36.03 72.19 Favored 'General case' 0 CA--C 1.492 -1.282 0 N-CA-C 106.504 -1.665 . . . . 0.0 106.504 177.775 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -67.47 -30.8 70.6 Favored 'General case' 0 C--N 1.311 -1.066 0 CA-C-N 112.714 -2.039 . . . . 0.0 109.594 179.744 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.634 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.2 -49.47 77.51 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.754 -179.583 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.701 ' CE1' ' HA ' ' A' ' 15' ' ' LEU . 46.4 p-80 -76.08 -42.18 48.2 Favored 'General case' 0 CA--C 1.499 -1.013 0 C-N-CA 119.07 -1.052 . . . . 0.0 108.774 179.096 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.528 HD13 ' NE2' ' A' ' 18' ' ' HIS . 1.0 OUTLIER -51.33 -32.04 23.99 Favored 'General case' 0 C--N 1.311 -1.094 0 N-CA-C 107.071 -1.455 . . . . 0.0 107.071 176.211 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -73.61 -60.2 2.36 Favored 'General case' 0 CA--C 1.509 -0.612 0 CA-C-N 113.82 -1.537 . . . . 0.0 109.521 179.161 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.565 ' O ' ' N ' ' A' ' 25' ' ' LYS . 1.7 mm? -51.31 -43.52 61.7 Favored 'General case' 0 C--N 1.32 -0.685 0 CA-C-N 115.057 -0.974 . . . . 0.0 109.467 179.243 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.7 -40.03 78.56 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-N 115.399 -0.819 . . . . 0.0 109.773 179.375 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 28.4 mt -74.4 -55.69 5.7 Favored 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 115.265 -0.88 . . . . 0.0 109.26 179.013 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.53 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.0 OUTLIER -56.24 -38.0 70.51 Favored 'General case' 0 C--N 1.318 -0.765 0 CA-C-N 114.997 -1.001 . . . . 0.0 109.85 179.527 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER 87.76 108.24 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 CA-C-N 115.109 -0.951 . . . . 0.0 109.154 -178.574 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.505 ' HB2' HD12 ' A' ' 21' ' ' LEU . . . . . . . . 0 C--O 1.21 -0.98 0 CA-C-O 118.591 -0.719 . . . . 0.0 109.443 -179.802 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.487 1.417 0 N-CA-C 108.912 -0.773 . . . . 0.0 108.912 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.19 134.38 34.32 Favored 'General case' 0 C--O 1.237 0.423 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.353 -179.56 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -84.62 147.21 27.09 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 116.167 -0.47 . . . . 0.0 109.756 179.522 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.48 ' O ' ' N ' ' A' ' 6' ' ' ALA . 88.2 mt -67.21 -81.6 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 109.49 -0.559 . . . . 0.0 109.49 179.617 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.478 ' O ' ' N ' ' A' ' 7' ' ' LEU . 7.3 mp 28.33 -89.08 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 115.425 -0.807 . . . . 0.0 112.063 179.229 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.48 ' N ' ' O ' ' A' ' 4' ' ' LEU . . . 66.17 -53.69 0.4 Allowed 'General case' 0 C--O 1.234 0.284 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.483 -179.507 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.478 ' N ' ' O ' ' A' ' 5' ' ' LEU . 4.3 mm? -70.79 64.12 0.3 Allowed 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.466 0.651 . . . . 0.0 109.774 179.632 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.485 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -115.99 -22.76 8.85 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 114.945 -1.025 . . . . 0.0 109.782 -179.87 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.538 ' O ' ' N ' ' A' ' 12' ' ' LEU . 4.7 mt -92.24 -52.88 4.47 Favored 'General case' 0 C--N 1.32 -0.696 0 CA-C-N 115.105 -0.952 . . . . 0.0 110.238 -179.522 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.474 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.4 m-70 -41.39 -33.72 0.44 Allowed 'General case' 0 C--N 1.321 -0.649 0 N-CA-C 107.324 -1.361 . . . . 0.0 107.324 178.472 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.485 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -40.33 -45.32 2.11 Favored 'General case' 0 C--N 1.317 -0.834 0 CA-C-N 113.18 -1.827 . . . . 0.0 109.396 177.269 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.538 ' N ' ' O ' ' A' ' 9' ' ' LEU . 18.5 mt -67.51 -49.3 64.06 Favored 'General case' 0 C--N 1.313 -0.98 0 CA-C-N 113.795 -1.548 . . . . 0.0 108.292 179.574 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.475 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -55.65 -30.38 60.89 Favored 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.211 -1.359 . . . . 0.0 108.875 178.442 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.725 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -71.87 -48.28 46.96 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-N 114.911 -1.04 . . . . 0.0 109.512 179.636 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.725 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -58.71 -33.14 69.86 Favored 'General case' 0 CA--C 1.498 -1.041 0 N-CA-C 106.33 -1.73 . . . . 0.0 106.33 176.821 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -71.71 -31.31 66.6 Favored 'General case' 0 C--N 1.306 -1.3 0 CA-C-N 112.885 -1.962 . . . . 0.0 109.503 179.554 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.741 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -58.85 -50.2 74.87 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 115.679 -0.691 . . . . 0.0 110.825 -179.755 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.506 ' CE1' ' O ' ' A' ' 15' ' ' LEU . 49.2 p-80 -73.52 -43.02 61.0 Favored 'General case' 0 CA--C 1.501 -0.915 0 C-N-CA 118.885 -1.126 . . . . 0.0 108.656 179.643 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.452 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.4 OUTLIER -49.97 -31.4 12.53 Favored 'General case' 0 C--N 1.314 -0.941 0 N-CA-C 107.257 -1.386 . . . . 0.0 107.257 176.54 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.741 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -65.7 -61.02 2.32 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 113.819 -1.537 . . . . 0.0 108.257 178.881 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.481 ' HA ' HD13 ' A' ' 21' ' ' LEU . 4.2 mm? -51.8 -43.16 62.96 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-N 115.058 -0.974 . . . . 0.0 108.396 178.61 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.5 -42.46 82.8 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 114.736 -1.12 . . . . 0.0 108.674 178.48 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 12.0 tp -67.88 -51.17 51.22 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.571 -0.9 . . . . 0.0 108.571 178.474 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.32 -43.53 64.61 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.102 -0.954 . . . . 0.0 108.606 178.59 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.7 tttm 43.36 -152.94 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 114.542 -1.208 . . . . 0.0 112.104 178.284 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.215 -0.74 0 CA-C-N 115.509 -0.769 . . . . 0.0 109.086 -179.916 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 9.3 pttp . . . . . 0 N--CA 1.487 1.387 0 N-CA-C 108.922 -0.769 . . . . 0.0 108.922 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.6 tmtm? 57.01 -139.45 0.9 Allowed 'General case' 0 CA--C 1.53 0.208 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 -179.334 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -100.8 96.1 7.08 Favored 'General case' 0 C--N 1.325 -0.468 0 C-N-CA 120.925 -0.31 . . . . 0.0 110.242 179.665 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.777 HD13 ' N ' ' A' ' 5' ' ' LEU . 2.6 tm? -58.3 135.95 57.26 Favored 'General case' 0 C--O 1.236 0.354 0 N-CA-C 108.013 -1.106 . . . . 0.0 108.013 178.926 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.777 ' N ' HD13 ' A' ' 4' ' ' LEU . 3.5 tp 65.64 -61.52 0.25 Allowed 'General case' 0 N--CA 1.464 0.238 0 N-CA-C 108.839 -0.8 . . . . 0.0 108.839 -178.501 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.566 ' N ' ' O ' ' A' ' 4' ' ' LEU . . . 56.19 -65.91 0.02 OUTLIER 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.518 -0.765 . . . . 0.0 112.913 178.085 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.801 ' C ' HD12 ' A' ' 7' ' ' LEU . 3.1 pp -56.53 165.79 1.05 Allowed 'General case' 0 C--N 1.322 -0.602 0 CA-C-O 121.758 0.79 . . . . 0.0 112.581 -177.319 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.41 ' HB2' ' O ' ' A' ' 7' ' ' LEU . . . 170.9 -45.31 0.01 OUTLIER 'General case' 0 CA--C 1.517 -0.323 0 CA-C-N 114.381 -1.281 . . . . 0.0 108.651 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.545 ' O ' ' N ' ' A' ' 12' ' ' LEU . 1.6 mp -91.34 -48.72 6.75 Favored 'General case' 0 C--N 1.319 -0.727 0 CA-C-N 114.734 -1.121 . . . . 0.0 109.672 178.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.509 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 2.3 m-70 -38.44 -35.36 0.17 Allowed 'General case' 0 CA--C 1.508 -0.661 0 CA-C-O 122.344 1.069 . . . . 0.0 108.181 179.247 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.636 ' CD2' HD13 ' A' ' 7' ' ' LEU . 5.1 m-70 -39.27 -47.02 1.63 Allowed 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 113.195 -1.82 . . . . 0.0 109.111 177.112 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.545 ' N ' ' O ' ' A' ' 9' ' ' LEU . 2.0 mt -76.33 -47.47 23.41 Favored 'General case' 0 C--N 1.311 -1.067 0 CA-C-N 113.663 -1.608 . . . . 0.0 108.577 178.905 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.574 ' HA ' ' HB3' ' A' ' 16' ' ' ALA . . . -47.44 -33.31 5.95 Favored 'General case' 0 C--N 1.321 -0.64 0 CA-C-N 114.864 -1.062 . . . . 0.0 108.98 178.442 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.508 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -65.29 -55.58 17.52 Favored 'General case' 0 C--N 1.323 -0.579 0 CA-C-N 115.271 -0.877 . . . . 0.0 109.116 178.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.565 HD22 ' O ' ' A' ' 11' ' ' HIS . 0.5 OUTLIER -60.08 -32.65 71.15 Favored 'General case' 0 CA--C 1.499 -1.01 0 N-CA-C 107.045 -1.465 . . . . 0.0 107.045 177.02 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.574 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -71.29 -27.25 63.29 Favored 'General case' 0 C--N 1.299 -1.588 0 CA-C-N 113.427 -1.715 . . . . 0.0 109.596 179.565 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.667 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.2 OUTLIER -60.54 -49.25 78.28 Favored 'General case' 0 C--N 1.324 -0.524 0 CA-C-N 115.323 -0.853 . . . . 0.0 111.555 -179.182 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.663 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 55.3 p-80 -74.64 -43.01 57.47 Favored 'General case' 0 CA--C 1.503 -0.833 0 C-N-CA 119.01 -1.076 . . . . 0.0 109.211 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.463 ' HG ' ' CE1' ' A' ' 18' ' ' HIS . 72.1 mt -58.74 -28.5 65.92 Favored 'General case' 0 C--N 1.312 -1.045 0 N-CA-C 107.382 -1.34 . . . . 0.0 107.382 177.008 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.545 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -68.6 -59.14 3.35 Favored 'General case' 0 CA--C 1.508 -0.641 0 CA-C-N 114.0 -1.454 . . . . 0.0 109.001 179.449 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.557 ' O ' ' N ' ' A' ' 25' ' ' LYS . 18.3 tp -48.59 -50.14 33.74 Favored 'General case' 0 C--N 1.318 -0.764 0 CA-C-N 115.024 -0.989 . . . . 0.0 109.1 179.068 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.77 -34.78 67.93 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 115.012 -0.995 . . . . 0.0 110.057 179.148 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.426 ' HA ' HD22 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -58.54 -47.62 83.58 Favored 'General case' 0 C--N 1.322 -0.605 0 CA-C-N 115.786 -0.643 . . . . 0.0 109.608 179.473 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.52 -63.62 1.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.127 179.149 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.557 ' N ' ' O ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -98.4 90.65 4.86 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-N 115.68 -0.691 . . . . 0.0 109.803 179.174 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.213 -0.822 0 CA-C-O 118.012 -0.994 . . . . 0.0 109.999 -179.9 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.488 1.446 0 N-CA-C 108.581 -0.896 . . . . 0.0 108.581 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.464 ' NZ ' ' O ' ' A' ' 3' ' ' ALA . 0.0 OUTLIER 64.62 -77.12 0.04 OUTLIER 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 116.325 -0.398 . . . . 0.0 110.383 -179.844 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.464 ' O ' ' NZ ' ' A' ' 2' ' ' LYS . . . 53.25 -165.17 0.08 Allowed 'General case' 0 C--N 1.321 -0.659 0 CA-C-N 116.444 -0.343 . . . . 0.0 110.239 -179.746 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.845 ' N ' HD13 ' A' ' 4' ' ' LEU . 0.0 OUTLIER -108.34 2.34 22.47 Favored 'General case' 0 C--N 1.328 -0.349 0 C-N-CA 120.834 -0.347 . . . . 0.0 110.604 179.913 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.447 ' N ' HD22 ' A' ' 4' ' ' LEU . 0.3 OUTLIER -92.58 163.92 13.62 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.281 179.894 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -146.79 168.7 20.75 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.893 -0.594 . . . . 0.0 109.683 179.323 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.56 ' HB3' ' HB2' ' A' ' 10' ' ' HIS . 3.5 mm? -77.44 73.47 4.01 Favored 'General case' 0 C--N 1.326 -0.45 0 C-N-CA 120.532 -0.467 . . . . 0.0 110.402 -179.768 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.54 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -49.67 -20.12 0.74 Allowed 'General case' 0 CA--C 1.518 -0.284 0 CA-C-N 115.727 -0.669 . . . . 0.0 110.643 179.664 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mp -79.35 -65.7 0.97 Allowed 'General case' 0 C--N 1.312 -1.023 0 CA-C-N 115.213 -0.903 . . . . 0.0 110.474 179.686 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.56 ' HB2' ' HB3' ' A' ' 7' ' ' LEU . 10.3 m170 -45.17 -34.56 2.77 Favored 'General case' 0 CA--C 1.502 -0.885 0 N-CA-C 108.167 -1.049 . . . . 0.0 108.167 179.697 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.54 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -40.63 -43.14 1.85 Allowed 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 113.413 -1.722 . . . . 0.0 109.28 177.711 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.412 ' N ' HD12 ' A' ' 12' ' ' LEU . 6.3 mp -78.27 -47.23 18.32 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 114.326 -1.306 . . . . 0.0 108.939 179.188 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.52 ' HA ' ' HB3' ' A' ' 16' ' ' ALA . . . -50.68 -30.34 13.41 Favored 'General case' 0 C--N 1.321 -0.654 0 N-CA-C 108.57 -0.9 . . . . 0.0 108.57 178.391 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.73 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -67.22 -55.43 14.06 Favored 'General case' 0 CA--C 1.509 -0.614 0 CA-C-N 114.695 -1.139 . . . . 0.0 109.18 179.08 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.73 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.39 -34.16 72.1 Favored 'General case' 0 CA--C 1.5 -0.965 0 N-CA-C 107.056 -1.461 . . . . 0.0 107.056 177.332 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.52 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -70.54 -27.24 64.0 Favored 'General case' 0 C--N 1.306 -1.314 0 CA-C-N 113.209 -1.814 . . . . 0.0 109.961 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.698 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -63.73 -50.51 68.83 Favored 'General case' 0 C--N 1.318 -0.768 0 CA-C-N 115.122 -0.944 . . . . 0.0 111.135 -179.073 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.646 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 52.6 p-80 -75.55 -38.34 59.32 Favored 'General case' 0 C--N 1.316 -0.861 0 C-N-CA 119.271 -0.972 . . . . 0.0 108.894 179.473 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.663 HD23 ' O ' ' A' ' 15' ' ' LEU . 0.9 OUTLIER -50.51 -31.54 15.75 Favored 'General case' 0 C--N 1.318 -0.786 0 N-CA-C 106.899 -1.519 . . . . 0.0 106.899 176.569 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.666 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -66.95 -56.87 8.31 Favored 'General case' 0 C--N 1.324 -0.53 0 CA-C-N 113.588 -1.642 . . . . 0.0 109.183 179.35 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.8 mt -52.94 -49.7 65.51 Favored 'General case' 0 C--N 1.317 -0.837 0 CA-C-N 114.912 -1.04 . . . . 0.0 109.033 178.869 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.99 -32.42 33.72 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 114.757 -1.111 . . . . 0.0 109.814 179.409 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 20.1 tp -77.89 -47.24 19.19 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.323 -0.853 . . . . 0.0 109.237 179.083 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.96 -47.92 70.84 Favored 'General case' 0 C--N 1.317 -0.846 0 CA-C-N 114.581 -1.19 . . . . 0.0 111.219 -179.723 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.561 ' HZ3' ' C ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -117.73 136.75 53.16 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.45 -179.53 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.464 ' OXT' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.861 0 CA-C-O 118.152 -0.927 . . . . 0.0 109.509 179.215 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.7 tttm . . . . . 0 N--CA 1.49 1.526 0 N-CA-C 109.065 -0.717 . . . . 0.0 109.065 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.55 159.79 26.59 Favored 'General case' 0 C--O 1.234 0.283 0 N-CA-C 110.147 -0.316 . . . . 0.0 110.147 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -84.49 147.13 27.23 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-N 116.365 -0.38 . . . . 0.0 110.384 -179.898 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.656 ' HB3' HD23 ' A' ' 7' ' ' LEU . 0.8 OUTLIER -165.47 -164.07 0.72 Allowed 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.238 -0.437 . . . . 0.0 109.937 179.539 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.52 ' O ' ' N ' ' A' ' 7' ' ' LEU . 20.6 mt -77.88 -150.82 0.04 OUTLIER 'General case' 0 C--N 1.327 -0.37 0 CA-C-O 120.879 0.371 . . . . 0.0 110.328 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -64.7 62.3 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.302 -0.408 . . . . 0.0 110.859 -179.777 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.656 HD23 ' HB3' ' A' ' 4' ' ' LEU . 0.3 OUTLIER -62.46 151.86 36.07 Favored 'General case' 0 C--N 1.328 -0.335 0 N-CA-C 109.593 -0.521 . . . . 0.0 109.593 179.561 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.506 ' HB3' ' O ' ' A' ' 7' ' ' LEU . . . 72.69 -25.23 0.19 Allowed 'General case' 0 CA--C 1.516 -0.341 0 CA-C-O 121.421 0.629 . . . . 0.0 110.083 -179.394 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.585 ' H ' ' C ' ' A' ' 7' ' ' LEU . 5.5 mp -89.44 -61.68 1.64 Allowed 'General case' 0 C--N 1.312 -1.048 0 CA-C-N 115.174 -0.921 . . . . 0.0 108.867 178.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.494 ' O ' ' N ' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -45.34 -36.19 4.02 Favored 'General case' 0 CA--C 1.506 -0.718 0 N-CA-C 107.319 -1.363 . . . . 0.0 107.319 178.065 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.452 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.8 OUTLIER -41.06 -41.75 1.78 Allowed 'General case' 0 C--N 1.313 -1.003 0 CA-C-N 112.934 -1.939 . . . . 0.0 110.382 178.126 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 65.8 mt -78.57 -46.91 18.31 Favored 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 114.616 -1.175 . . . . 0.0 108.826 179.787 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.53 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -53.93 -29.74 43.53 Favored 'General case' 0 C--N 1.316 -0.849 0 CA-C-N 114.428 -1.26 . . . . 0.0 108.519 178.803 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.511 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 2.5 t60 -67.98 -50.24 56.86 Favored 'General case' 0 C--N 1.319 -0.744 0 CA-C-N 114.232 -1.349 . . . . 0.0 109.245 178.732 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.636 ' HA ' ' CE1' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -58.12 -35.54 71.63 Favored 'General case' 0 CA--C 1.498 -1.041 0 N-CA-C 106.373 -1.714 . . . . 0.0 106.373 177.074 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.53 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -67.85 -29.45 68.6 Favored 'General case' 0 C--N 1.307 -1.255 0 CA-C-N 112.906 -1.952 . . . . 0.0 109.701 179.88 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.713 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.1 OUTLIER -61.03 -51.04 70.9 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.377 -0.829 . . . . 0.0 110.887 -179.709 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.674 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 53.0 p-80 -73.59 -41.63 62.6 Favored 'General case' 0 CA--C 1.496 -1.121 0 C-N-CA 119.14 -1.024 . . . . 0.0 109.191 179.664 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.548 HD13 ' NE2' ' A' ' 18' ' ' HIS . 0.9 OUTLIER -50.4 -32.33 17.32 Favored 'General case' 0 C--N 1.31 -1.132 0 N-CA-C 107.06 -1.459 . . . . 0.0 107.06 175.919 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.713 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -67.84 -60.55 2.43 Favored 'General case' 0 CA--C 1.508 -0.66 0 CA-C-N 113.567 -1.651 . . . . 0.0 108.651 178.485 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 95.3 mt -49.06 -48.27 44.19 Favored 'General case' 0 C--N 1.318 -0.788 0 CA-C-N 114.802 -1.09 . . . . 0.0 109.204 178.562 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.92 -34.08 40.0 Favored 'General case' 0 C--N 1.321 -0.633 0 CA-C-N 114.721 -1.127 . . . . 0.0 109.84 179.46 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -84.48 -52.9 5.8 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-N 115.556 -0.747 . . . . 0.0 109.115 178.881 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.523 ' NZ ' ' O ' ' A' ' 25' ' ' LYS . 0.1 OUTLIER -50.31 -51.97 40.7 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 115.34 -0.846 . . . . 0.0 109.154 178.796 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.523 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER 56.51 110.05 0.01 OUTLIER 'General case' 0 C--N 1.321 -0.673 0 CA-C-N 114.446 -1.252 . . . . 0.0 112.011 179.143 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.489 ' C ' ' HZ2' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.215 -0.76 0 CA-C-O 118.417 -0.802 . . . . 0.0 111.279 179.197 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.485 1.321 0 N-CA-C 109.157 -0.683 . . . . 0.0 109.157 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.5 mtpp -171.26 147.03 2.44 Favored 'General case' 0 C--N 1.327 -0.407 0 N-CA-C 109.405 -0.591 . . . . 0.0 109.405 179.715 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -81.53 50.57 1.5 Allowed 'General case' 0 C--N 1.323 -0.563 0 CA-C-O 120.808 0.337 . . . . 0.0 110.363 179.666 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.423 HD12 ' N ' ' A' ' 4' ' ' LEU . 0.1 OUTLIER -70.23 -169.01 0.26 Allowed 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.132 179.78 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 16.3 mt 65.28 179.12 0.19 Allowed 'General case' 0 C--N 1.33 -0.261 0 N-CA-C 109.724 -0.472 . . . . 0.0 109.724 -179.164 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . 59.48 -165.11 0.2 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.279 179.911 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.469 ' HB3' ' H ' ' A' ' 10' ' ' HIS . 0.9 OUTLIER -107.04 97.88 7.61 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 116.406 -0.361 . . . . 0.0 110.17 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.491 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -48.34 -20.16 0.37 Allowed 'General case' 0 N--CA 1.466 0.367 0 CA-C-O 121.827 0.822 . . . . 0.0 109.882 179.49 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 12' ' ' LEU . 3.7 mp -80.09 -64.75 1.12 Allowed 'General case' 0 C--N 1.312 -1.058 0 CA-C-N 114.373 -1.285 . . . . 0.0 109.459 178.918 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.54 ' O ' ' N ' ' A' ' 14' ' ' HIS . 11.0 m170 -45.57 -37.06 5.12 Favored 'General case' 0 CA--C 1.506 -0.738 0 N-CA-C 107.437 -1.32 . . . . 0.0 107.437 178.938 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.491 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -41.36 -40.52 1.72 Allowed 'General case' 0 C--N 1.319 -0.757 0 CA-C-N 113.306 -1.77 . . . . 0.0 109.759 177.728 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.433 ' N ' ' O ' ' A' ' 9' ' ' LEU . 3.4 mm? -83.02 -44.73 14.89 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 114.725 -1.125 . . . . 0.0 109.204 179.385 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.488 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -53.49 -30.33 40.63 Favored 'General case' 0 C--N 1.321 -0.655 0 N-CA-C 108.243 -1.021 . . . . 0.0 108.243 178.667 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.57 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.1 OUTLIER -73.03 -49.57 28.0 Favored 'General case' 0 CA--C 1.509 -0.601 0 CA-C-N 114.111 -1.404 . . . . 0.0 109.25 179.013 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.595 ' HA ' ' CE1' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -57.48 -35.04 69.68 Favored 'General case' 0 CA--C 1.495 -1.143 0 N-CA-C 106.171 -1.789 . . . . 0.0 106.171 177.245 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.488 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -68.46 -32.82 73.1 Favored 'General case' 0 C--N 1.311 -1.107 0 CA-C-N 112.697 -2.047 . . . . 0.0 109.674 179.484 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.482 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.66 -49.44 76.47 Favored 'General case' 0 C--N 1.322 -0.622 0 CA-C-N 115.981 -0.554 . . . . 0.0 110.457 -179.771 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.595 ' CE1' ' HA ' ' A' ' 15' ' ' LEU . 42.8 p-80 -75.52 -45.05 40.38 Favored 'General case' 0 CA--C 1.499 -1.004 0 C-N-CA 118.833 -1.147 . . . . 0.0 108.732 179.191 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.487 HD13 ' HA ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -49.37 -32.57 11.7 Favored 'General case' 0 C--N 1.314 -0.965 0 N-CA-C 107.581 -1.266 . . . . 0.0 107.581 176.842 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -73.28 -60.98 1.99 Allowed 'General case' 0 C--N 1.319 -0.75 0 CA-C-N 113.806 -1.543 . . . . 0.0 109.179 179.631 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.405 ' HA ' HD22 ' A' ' 21' ' ' LEU . 1.9 mm? -49.58 -43.12 46.04 Favored 'General case' 0 C--N 1.314 -0.954 0 CA-C-N 115.472 -0.785 . . . . 0.0 109.001 179.032 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.465 ' HA ' ' O ' ' A' ' 25' ' ' LYS . . . -56.2 -40.97 74.85 Favored 'General case' 0 C--N 1.324 -0.535 0 CA-C-N 114.73 -1.123 . . . . 0.0 110.218 179.164 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.03 -41.09 77.95 Favored 'General case' 0 C--N 1.321 -0.645 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.023 179.57 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.7 mtmt -84.97 -42.71 14.67 Favored 'General case' 0 C--N 1.317 -0.816 0 CA-C-N 114.68 -1.146 . . . . 0.0 111.16 -179.333 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.465 ' O ' ' HA ' ' A' ' 22' ' ' ALA . 0.6 OUTLIER -130.09 120.84 25.28 Favored 'General case' 0 C--N 1.322 -0.598 0 CA-C-N 116.368 -0.378 . . . . 0.0 111.464 -179.073 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.216 -0.704 0 CA-C-O 118.297 -0.858 . . . . 0.0 110.09 179.463 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.401 ' O ' ' HG ' ' A' ' 4' ' ' LEU . 5.3 mmtp . . . . . 0 N--CA 1.486 1.367 0 N-CA-C 108.613 -0.884 . . . . 0.0 108.613 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.403 ' C ' ' H ' ' A' ' 4' ' ' LEU . 0.0 OUTLIER 58.42 177.8 0.06 Allowed 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.104 0.478 . . . . 0.0 111.215 179.657 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -70.47 43.24 0.06 Allowed 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.454 -179.629 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.47 ' C ' HD12 ' A' ' 4' ' ' LEU . 4.0 pp -141.26 -168.55 2.65 Favored 'General case' 0 C--N 1.325 -0.5 0 N-CA-C 109.846 -0.427 . . . . 0.0 109.846 179.079 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.442 ' N ' HD12 ' A' ' 4' ' ' LEU . 1.8 tt -148.84 151.57 34.96 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 109.751 -0.463 . . . . 0.0 109.751 -179.922 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -69.56 64.24 0.18 Allowed 'General case' 0 C--N 1.327 -0.396 0 CA-C-O 120.879 0.371 . . . . 0.0 110.194 179.8 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.534 HD21 ' HB2' ' A' ' 10' ' ' HIS . 1.7 pt? -79.99 -178.49 6.51 Favored 'General case' 0 C--N 1.326 -0.435 0 CA-C-N 115.958 -0.565 . . . . 0.0 110.642 -179.547 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.491 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -110.08 -10.49 14.68 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-O 121.483 0.659 . . . . 0.0 111.0 -179.467 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.509 ' HB2' HD12 ' A' ' 7' ' ' LEU . 0.5 OUTLIER -67.21 -69.96 0.28 Allowed 'General case' 0 C--N 1.306 -1.306 0 CA-C-N 115.226 -0.897 . . . . 0.0 110.763 -178.978 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.534 ' HB2' HD21 ' A' ' 7' ' ' LEU . 20.5 m80 -45.7 -43.11 12.46 Favored 'General case' 0 CA--C 1.506 -0.725 0 N-CA-C 107.61 -1.256 . . . . 0.0 107.61 179.014 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.55 ' O ' HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -41.71 -45.96 3.64 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 113.094 -1.866 . . . . 0.0 109.81 178.031 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.517 ' O ' ' N ' ' A' ' 16' ' ' ALA . 0.4 OUTLIER -80.5 -45.97 16.61 Favored 'General case' 0 C--N 1.314 -0.951 0 CA-C-N 114.283 -1.326 . . . . 0.0 109.794 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.551 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -51.6 -40.03 59.08 Favored 'General case' 0 C--N 1.318 -0.775 0 CA-C-N 115.424 -0.807 . . . . 0.0 110.245 179.547 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.62 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -76.25 -41.5 48.87 Favored 'General case' 0 C--N 1.32 -0.705 0 CA-C-N 115.872 -0.604 . . . . 0.0 109.669 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.62 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -58.06 -36.97 73.55 Favored 'General case' 0 CA--C 1.503 -0.849 0 N-CA-C 105.763 -1.94 . . . . 0.0 105.763 176.178 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.556 ' O ' ' HB2' ' A' ' 20' ' ' ALA . . . -63.77 -29.36 70.58 Favored 'General case' 0 C--N 1.315 -0.935 0 CA-C-N 112.561 -2.109 . . . . 0.0 109.634 -179.911 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.64 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.13 -47.3 86.87 Favored 'General case' 0 C--N 1.318 -0.77 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.281 -179.785 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.64 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 26.4 p80 -80.97 -46.44 15.1 Favored 'General case' 0 CA--C 1.498 -1.042 0 C-N-CA 119.124 -1.031 . . . . 0.0 109.346 179.133 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.634 ' HG ' ' CE1' ' A' ' 18' ' ' HIS . 65.7 mt -49.62 -32.84 13.84 Favored 'General case' 0 C--N 1.313 -0.993 0 N-CA-C 107.395 -1.335 . . . . 0.0 107.395 177.287 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.556 ' HB2' ' O ' ' A' ' 16' ' ' ALA . . . -61.66 -60.96 2.89 Favored 'General case' 0 CA--C 1.51 -0.582 0 CA-C-N 113.92 -1.491 . . . . 0.0 109.109 179.497 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 21.9 mt -47.79 -49.76 27.86 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 115.429 -0.805 . . . . 0.0 109.487 179.183 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.49 -43.18 62.13 Favored 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 114.831 -1.077 . . . . 0.0 110.212 179.426 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 18.6 mt -76.39 -50.49 14.06 Favored 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 115.749 -0.66 . . . . 0.0 109.272 179.221 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.2 tmmm? -48.22 -51.19 26.49 Favored 'General case' 0 C--N 1.32 -0.693 0 CA-C-N 114.889 -1.051 . . . . 0.0 110.05 179.845 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.07 98.41 4.13 Favored 'General case' 0 C--N 1.319 -0.723 0 CA-C-N 115.365 -0.834 . . . . 0.0 110.791 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.216 -0.701 0 CA-C-O 118.178 -0.915 . . . . 0.0 110.281 179.295 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.1 mttp . . . . . 0 N--CA 1.483 1.2 0 N-CA-C 108.673 -0.862 . . . . 0.0 108.673 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.439 ' CD ' ' H ' ' A' ' 3' ' ' ALA . 0.1 OUTLIER -173.77 -169.4 0.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 109.378 -0.601 . . . . 0.0 109.378 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.439 ' H ' ' CD ' ' A' ' 2' ' ' LYS . . . -65.87 137.06 56.94 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-N 116.298 -0.41 . . . . 0.0 109.917 179.578 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.9 tp 63.52 -148.09 0.32 Allowed 'General case' 0 C--N 1.33 -0.266 0 N-CA-C 110.068 -0.345 . . . . 0.0 110.068 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 13.1 tp -171.28 135.44 0.96 Allowed 'General case' 0 C--N 1.329 -0.294 0 N-CA-C 109.685 -0.487 . . . . 0.0 109.685 179.875 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.12 94.3 0.02 OUTLIER 'General case' 0 C--O 1.234 0.249 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.469 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.558 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 1.5 mp -107.99 174.5 5.85 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 116.384 -0.371 . . . . 0.0 110.102 179.77 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.558 ' HB3' ' O ' ' A' ' 7' ' ' LEU . . . 77.06 -26.69 0.18 Allowed 'General case' 0 CA--C 1.513 -0.455 0 CA-C-O 121.193 0.52 . . . . 0.0 110.458 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.499 ' H ' ' C ' ' A' ' 7' ' ' LEU . 4.6 mp -64.22 -73.04 0.13 Allowed 'General case' 0 C--N 1.313 -0.988 0 CA-C-N 115.343 -0.844 . . . . 0.0 110.348 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.475 ' CG ' ' N ' ' A' ' 11' ' ' HIS . 2.5 p80 -62.98 -35.79 81.36 Favored 'General case' 0 C--N 1.314 -0.966 0 N-CA-C 107.255 -1.387 . . . . 0.0 107.255 178.904 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.543 ' HB2' ' CA ' ' A' ' 8' ' ' ALA . 0.7 OUTLIER -51.6 -29.16 16.43 Favored 'General case' 0 C--N 1.306 -1.297 0 CA-C-N 112.714 -2.039 . . . . 0.0 108.665 177.389 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.42 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.6 tp -78.15 -43.62 28.24 Favored 'General case' 0 CA--C 1.5 -0.965 0 CA-C-N 114.891 -1.05 . . . . 0.0 108.42 179.737 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.475 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -54.73 -31.21 57.98 Favored 'General case' 0 C--N 1.311 -1.082 0 CA-C-N 113.909 -1.496 . . . . 0.0 108.554 179.03 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.608 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.4 OUTLIER -68.61 -51.91 37.24 Favored 'General case' 0 C--N 1.321 -0.63 0 CA-C-N 114.491 -1.231 . . . . 0.0 109.384 178.878 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.608 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -57.75 -38.03 74.67 Favored 'General case' 0 CA--C 1.498 -1.05 0 N-CA-C 106.369 -1.715 . . . . 0.0 106.369 177.108 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.486 ' HA ' ' HB2' ' A' ' 19' ' ' LEU . . . -63.92 -29.47 70.64 Favored 'General case' 0 C--N 1.313 -1.014 0 CA-C-N 112.922 -1.945 . . . . 0.0 109.977 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.663 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.52 -51.88 66.8 Favored 'General case' 0 C--N 1.321 -0.634 0 CA-C-N 115.369 -0.832 . . . . 0.0 110.828 -179.782 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.663 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 49.4 p-80 -77.82 -38.47 46.32 Favored 'General case' 0 CA--C 1.499 -1.01 0 C-N-CA 119.255 -0.978 . . . . 0.0 109.004 179.523 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.604 HD23 ' O ' ' A' ' 15' ' ' LEU . 1.0 OUTLIER -49.77 -32.3 13.51 Favored 'General case' 0 C--N 1.315 -0.9 0 N-CA-C 106.86 -1.533 . . . . 0.0 106.86 176.738 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.564 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -67.49 -59.66 3.19 Favored 'General case' 0 CA--C 1.513 -0.474 0 CA-C-N 114.062 -1.426 . . . . 0.0 108.955 178.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.8 mt -48.38 -49.48 34.5 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 114.766 -1.106 . . . . 0.0 108.622 178.665 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.15 -42.26 76.7 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 114.728 -1.123 . . . . 0.0 109.653 178.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.57 -49.73 75.49 Favored 'General case' 0 C--N 1.324 -0.529 0 CA-C-N 115.304 -0.862 . . . . 0.0 108.89 178.684 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.56 -33.35 73.71 Favored 'General case' 0 C--N 1.321 -0.642 0 CA-C-N 115.165 -0.925 . . . . 0.0 109.766 179.111 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.489 ' NZ ' ' OXT' ' A' ' 26' ' ' ALA . 0.3 OUTLIER 62.44 143.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.304 -0.862 . . . . 0.0 111.333 179.763 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.489 ' OXT' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.212 -0.888 0 CA-C-O 118.217 -0.896 . . . . 0.0 110.222 179.679 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.3 mttm . . . . . 0 N--CA 1.487 1.414 0 N-CA-C 108.454 -0.943 . . . . 0.0 108.454 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 66.03 99.27 0.04 OUTLIER 'General case' 0 C--O 1.234 0.25 0 N-CA-C 109.55 -0.537 . . . . 0.0 109.55 -179.226 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -74.42 -84.08 0.05 OUTLIER 'General case' 0 C--O 1.238 0.464 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.027 -179.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.558 ' C ' HD12 ' A' ' 4' ' ' LEU . 4.3 pp -65.68 -177.8 0.49 Allowed 'General case' 0 C--O 1.234 0.261 0 CA-C-N 115.882 -0.599 . . . . 0.0 111.083 -179.648 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.673 ' C ' HD13 ' A' ' 5' ' ' LEU . 3.3 tm? -130.86 -61.54 0.94 Allowed 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 115.589 -0.732 . . . . 0.0 109.628 179.786 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -120.28 149.64 41.97 Favored 'General case' 0 C--O 1.235 0.316 0 CA-C-N 116.157 -0.474 . . . . 0.0 109.848 179.39 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 8.0 mt -61.69 162.97 7.78 Favored 'General case' 0 C--N 1.327 -0.411 0 N-CA-C 109.991 -0.374 . . . . 0.0 109.991 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.411 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -136.34 -49.58 0.67 Allowed 'General case' 0 C--N 1.324 -0.515 0 C-N-CA 120.668 -0.413 . . . . 0.0 111.718 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.709 HD22 ' H ' ' A' ' 9' ' ' LEU . 0.7 OUTLIER -87.79 -49.57 7.03 Favored 'General case' 0 C--N 1.316 -0.891 0 CA-C-O 121.22 0.533 . . . . 0.0 110.503 -179.448 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.596 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 6.2 m-70 -38.87 -35.81 0.23 Allowed 'General case' 0 CA--C 1.509 -0.617 0 CA-C-N 115.01 -0.995 . . . . 0.0 108.457 179.744 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.444 ' N ' ' C ' ' A' ' 9' ' ' LEU . 3.7 m-70 -37.74 -47.29 0.98 Allowed 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 113.21 -1.814 . . . . 0.0 109.76 177.552 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.44 HD23 ' HA ' ' A' ' 12' ' ' LEU . 55.5 mt -84.71 -46.76 11.13 Favored 'General case' 0 CA--C 1.496 -1.122 0 CA-C-N 113.569 -1.651 . . . . 0.0 108.974 -179.929 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.596 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -45.73 -30.84 1.73 Allowed 'General case' 0 C--N 1.314 -0.963 0 N-CA-C 108.462 -0.94 . . . . 0.0 108.462 178.922 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.476 ' N ' ' O ' ' A' ' 10' ' ' HIS . 3.7 t-80 -71.18 -56.17 6.63 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 114.199 -1.364 . . . . 0.0 109.098 178.627 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.625 ' HA ' ' CE1' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -56.1 -37.57 69.56 Favored 'General case' 0 CA--C 1.501 -0.936 0 N-CA-C 106.89 -1.522 . . . . 0.0 106.89 177.376 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.443 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -60.98 -31.28 70.88 Favored 'General case' 0 C--N 1.309 -1.159 0 CA-C-N 113.026 -1.897 . . . . 0.0 110.077 -179.433 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.681 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.23 -51.95 67.4 Favored 'General case' 0 C--N 1.321 -0.649 0 CA-C-N 115.302 -0.863 . . . . 0.0 110.501 -179.822 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.681 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 40.1 p-80 -76.93 -41.06 44.93 Favored 'General case' 0 CA--C 1.497 -1.077 0 C-N-CA 119.236 -0.986 . . . . 0.0 108.582 179.271 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.546 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -48.57 -33.34 9.53 Favored 'General case' 0 C--N 1.319 -0.752 0 N-CA-C 106.945 -1.502 . . . . 0.0 106.945 176.944 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.632 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -61.17 -59.92 4.57 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 114.189 -1.369 . . . . 0.0 109.023 179.042 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.6 mp -56.94 -44.9 82.98 Favored 'General case' 0 C--N 1.316 -0.854 0 CA-C-N 114.783 -1.099 . . . . 0.0 109.003 178.678 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.445 ' HA ' ' O ' ' A' ' 25' ' ' LYS . . . -58.1 -36.77 73.35 Favored 'General case' 0 C--N 1.324 -0.511 0 CA-C-N 115.0 -1.0 . . . . 0.0 109.933 179.126 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.475 ' HA ' HD22 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -55.46 -44.36 76.33 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 115.586 -0.734 . . . . 0.0 109.413 179.582 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.35 -50.82 6.31 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.555 -0.748 . . . . 0.0 111.006 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.445 ' O ' ' HA ' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -101.95 108.99 20.62 Favored 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 116.056 -0.52 . . . . 0.0 111.106 -178.758 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.215 -0.758 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.162 179.126 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp . . . . . 0 N--CA 1.489 1.509 0 N-CA-C 109.102 -0.703 . . . . 0.0 109.102 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.469 ' NZ ' ' O ' ' A' ' 3' ' ' ALA . 2.5 pttp 179.58 -165.42 0.06 Allowed 'General case' 0 C--N 1.329 -0.325 0 N-CA-C 109.149 -0.686 . . . . 0.0 109.149 -179.892 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.469 ' O ' ' NZ ' ' A' ' 2' ' ' LYS . . . -74.06 177.99 5.32 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 109.363 -0.606 . . . . 0.0 109.363 178.796 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.58 -165.77 0.09 Allowed 'General case' 0 C--N 1.324 -0.506 0 C-N-CA 120.435 -0.506 . . . . 0.0 109.844 179.53 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.481 HD13 ' HA ' ' A' ' 5' ' ' LEU . 4.3 mm? -52.88 150.61 5.25 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-N 116.319 -0.401 . . . . 0.0 110.405 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -139.8 132.91 29.62 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 115.791 -0.641 . . . . 0.0 109.633 179.822 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 12.5 mt -71.34 165.92 22.72 Favored 'General case' 0 C--N 1.327 -0.394 0 C-N-CA 120.612 -0.435 . . . . 0.0 110.399 -179.806 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 176.62 -29.13 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.226 179.343 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.733 ' N ' HD12 ' A' ' 9' ' ' LEU . 5.0 mp -87.82 -59.03 2.36 Favored 'General case' 0 C--N 1.317 -0.847 0 CA-C-N 115.381 -0.827 . . . . 0.0 109.87 179.747 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.62 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 39.5 m170 -38.38 -42.35 0.72 Allowed 'General case' 0 CA--C 1.504 -0.815 0 CA-C-N 114.565 -1.198 . . . . 0.0 108.142 179.438 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 6.7 m170 -38.6 -47.73 1.36 Allowed 'General case' 0 C--N 1.307 -1.258 0 CA-C-N 112.535 -2.121 . . . . 0.0 110.306 178.046 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.541 HD13 HD22 ' A' ' 15' ' ' LEU . 4.4 mm? -84.63 -41.73 16.08 Favored 'General case' 0 C--N 1.307 -1.25 0 CA-C-N 113.694 -1.594 . . . . 0.0 109.02 179.798 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.62 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -52.62 -30.26 30.45 Favored 'General case' 0 C--N 1.318 -0.774 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 178.616 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.59 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -67.64 -54.4 19.99 Favored 'General case' 0 C--N 1.322 -0.626 0 CA-C-N 114.246 -1.343 . . . . 0.0 109.112 178.853 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.59 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -56.86 -34.33 67.7 Favored 'General case' 0 C--N 1.313 -0.98 0 N-CA-C 106.351 -1.722 . . . . 0.0 106.351 177.25 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -69.16 -29.89 67.99 Favored 'General case' 0 C--N 1.308 -1.203 0 CA-C-N 112.931 -1.94 . . . . 0.0 110.105 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.718 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -59.11 -49.79 76.53 Favored 'General case' 0 C--N 1.322 -0.602 0 CA-C-N 115.483 -0.781 . . . . 0.0 110.613 -179.418 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.599 ' N ' HD23 ' A' ' 17' ' ' LEU . 29.6 p80 -73.83 -44.04 56.86 Favored 'General case' 0 CA--C 1.495 -1.135 0 C-N-CA 118.846 -1.142 . . . . 0.0 108.91 179.908 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.542 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.82 -33.22 10.08 Favored 'General case' 0 C--N 1.31 -1.122 0 N-CA-C 107.318 -1.364 . . . . 0.0 107.318 176.714 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.718 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -60.82 -56.63 18.96 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 114.005 -1.452 . . . . 0.0 109.648 179.623 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 61.9 mt -46.23 -49.45 17.16 Favored 'General case' 0 C--N 1.321 -0.662 0 CA-C-N 114.777 -1.101 . . . . 0.0 108.872 179.265 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.8 -44.52 86.36 Favored 'General case' 0 C--N 1.322 -0.609 0 CA-C-N 114.761 -1.109 . . . . 0.0 109.359 178.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.442 ' HA ' HD22 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -58.76 -46.54 87.24 Favored 'General case' 0 C--N 1.324 -0.537 0 CA-C-N 115.326 -0.852 . . . . 0.0 109.007 179.021 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.99 -53.98 51.49 Favored 'General case' 0 C--N 1.323 -0.558 0 CA-C-N 115.204 -0.907 . . . . 0.0 109.127 179.009 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.475 ' HD3' ' H ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -178.7 -96.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 114.983 -1.008 . . . . 0.0 110.477 179.257 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.475 ' H ' ' HD3' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.21 -0.994 0 CA-C-O 118.093 -0.956 . . . . 0.0 109.65 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.386 0 N-CA-C 108.637 -0.875 . . . . 0.0 108.637 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.527 ' CD ' ' H ' ' A' ' 3' ' ' ALA . 0.0 OUTLIER -177.69 -156.11 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.301 -0.409 . . . . 0.0 110.26 179.92 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.527 ' H ' ' CD ' ' A' ' 2' ' ' LYS . . . -121.93 136.31 54.92 Favored 'General case' 0 C--N 1.328 -0.348 0 N-CA-C 109.357 -0.608 . . . . 0.0 109.357 179.24 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 17.2 tp -72.38 137.92 46.88 Favored 'General case' 0 C--N 1.323 -0.576 0 CA-C-N 116.342 -0.39 . . . . 0.0 110.196 -179.708 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -80.41 132.47 35.75 Favored 'General case' 0 C--N 1.329 -0.306 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 179.212 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . 46.18 -109.62 0.22 Allowed 'General case' 0 C--N 1.329 -0.31 0 N-CA-C 109.828 -0.434 . . . . 0.0 109.828 -179.356 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.527 HD13 ' HB2' ' A' ' 10' ' ' HIS . 50.8 mt -142.31 170.74 15.13 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.022 0.439 . . . . 0.0 110.367 179.209 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.415 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -141.17 -30.52 0.62 Allowed 'General case' 0 N--CA 1.466 0.326 0 CA-C-N 115.98 -0.554 . . . . 0.0 111.299 -179.914 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.653 HD13 ' C ' ' A' ' 9' ' ' LEU . 3.4 tm? -88.8 -58.27 2.61 Favored 'General case' 0 C--N 1.316 -0.87 0 CA-C-N 115.972 -0.558 . . . . 0.0 109.562 179.71 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.527 ' HB2' HD13 ' A' ' 7' ' ' LEU . 6.4 m-70 -47.71 -32.59 5.95 Favored 'General case' 0 CA--C 1.51 -0.585 0 N-CA-C 107.159 -1.423 . . . . 0.0 107.159 178.449 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.415 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -44.29 -40.95 5.61 Favored 'General case' 0 C--N 1.315 -0.931 0 CA-C-N 113.205 -1.816 . . . . 0.0 109.806 177.945 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.496 HD13 ' HA ' ' A' ' 12' ' ' LEU . 4.4 mm? -78.29 -44.82 24.31 Favored 'General case' 0 C--N 1.318 -0.777 0 CA-C-N 114.943 -1.026 . . . . 0.0 108.791 179.467 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.505 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -54.26 -29.86 48.37 Favored 'General case' 0 C--N 1.32 -0.703 0 CA-C-N 114.738 -1.119 . . . . 0.0 108.277 178.306 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.584 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -68.21 -50.12 56.26 Favored 'General case' 0 C--N 1.32 -0.695 0 CA-C-N 114.925 -1.034 . . . . 0.0 109.403 179.099 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.584 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -57.67 -34.28 69.22 Favored 'General case' 0 CA--C 1.495 -1.17 0 N-CA-C 106.291 -1.744 . . . . 0.0 106.291 177.382 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.521 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -70.83 -30.77 67.29 Favored 'General case' 0 C--N 1.303 -1.416 0 CA-C-N 113.032 -1.895 . . . . 0.0 109.474 179.364 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.664 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -56.29 -47.78 77.96 Favored 'General case' 0 C--N 1.32 -0.708 0 CA-C-N 115.44 -0.8 . . . . 0.0 111.09 -179.5 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.664 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 45.2 p-80 -79.25 -46.44 17.82 Favored 'General case' 0 CA--C 1.499 -1.003 0 C-N-CA 119.108 -1.037 . . . . 0.0 108.653 179.48 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.515 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -48.88 -34.85 13.45 Favored 'General case' 0 C--N 1.315 -0.914 0 N-CA-C 107.077 -1.453 . . . . 0.0 107.077 176.763 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.521 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -68.09 -57.51 5.98 Favored 'General case' 0 CA--C 1.509 -0.608 0 CA-C-N 114.11 -1.405 . . . . 0.0 108.773 179.001 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -48.88 -47.06 43.36 Favored 'General case' 0 C--N 1.319 -0.726 0 CA-C-N 114.723 -1.126 . . . . 0.0 108.465 178.686 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.519 ' O ' ' N ' ' A' ' 26' ' ' ALA . . . -60.42 -49.9 75.73 Favored 'General case' 0 C--N 1.324 -0.527 0 CA-C-N 114.931 -1.031 . . . . 0.0 109.129 178.515 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -49.86 -36.73 28.03 Favored 'General case' 0 C--N 1.322 -0.595 0 CA-C-N 115.189 -0.914 . . . . 0.0 110.007 178.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -86.04 -42.08 14.26 Favored 'General case' 0 C--N 1.315 -0.935 0 CA-C-N 115.01 -0.996 . . . . 0.0 111.745 -178.685 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 4.9 tmmm? -84.48 -40.86 17.19 Favored 'General case' 0 C--N 1.316 -0.881 0 N-CA-C 113.137 0.791 . . . . 0.0 113.137 -177.838 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.519 ' N ' ' O ' ' A' ' 22' ' ' ALA . . . . . . . . 0 C--O 1.215 -0.761 0 CA-C-O 118.387 -0.816 . . . . 0.0 111.244 -178.659 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.8 mmmp? . . . . . 0 N--CA 1.483 1.177 0 N-CA-C 108.246 -1.02 . . . . 0.0 108.246 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 16.3 tttp -154.44 147.8 24.99 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.485 -0.325 . . . . 0.0 110.138 179.935 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -176.7 149.1 0.74 Allowed 'General case' 0 C--N 1.329 -0.323 0 N-CA-C 109.841 -0.429 . . . . 0.0 109.841 -179.885 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.952 ' H ' HD22 ' A' ' 4' ' ' LEU . 0.1 OUTLIER -91.88 -161.23 0.8 Allowed 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 109.636 -0.505 . . . . 0.0 109.636 179.633 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -112.17 120.38 41.59 Favored 'General case' 0 C--N 1.323 -0.587 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.318 179.798 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -155.33 -174.09 4.83 Favored 'General case' 0 C--N 1.322 -0.624 0 N-CA-C 109.017 -0.734 . . . . 0.0 109.017 179.647 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -90.91 148.12 22.68 Favored 'General case' 0 C--N 1.326 -0.443 0 C-N-CA 120.792 -0.363 . . . . 0.0 110.269 179.886 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.472 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -167.46 -30.76 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 121.229 0.537 . . . . 0.0 110.764 179.886 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.43 ' O ' ' N ' ' A' ' 12' ' ' LEU . 0.5 OUTLIER -78.89 -61.2 2.09 Favored 'General case' 0 C--N 1.316 -0.864 0 CA-C-N 115.308 -0.86 . . . . 0.0 110.393 179.86 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.528 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 2.7 m-70 -49.68 -36.31 24.57 Favored 'General case' 0 CA--C 1.506 -0.725 0 N-CA-C 107.648 -1.242 . . . . 0.0 107.648 179.698 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.472 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -43.65 -42.93 5.51 Favored 'General case' 0 C--N 1.315 -0.915 0 CA-C-N 113.153 -1.839 . . . . 0.0 108.983 177.48 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' LEU . 46.1 mt -80.71 -48.49 12.49 Favored 'General case' 0 C--N 1.315 -0.895 0 CA-C-N 114.279 -1.328 . . . . 0.0 108.636 179.052 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.528 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -47.55 -31.1 4.07 Favored 'General case' 0 C--N 1.32 -0.704 0 CA-C-N 114.922 -1.036 . . . . 0.0 108.604 178.45 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.507 ' N ' ' O ' ' A' ' 10' ' ' HIS . 0.6 OUTLIER -68.53 -56.4 8.47 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 114.708 -1.133 . . . . 0.0 109.251 178.783 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.62 ' HA ' ' CE1' ' A' ' 18' ' ' HIS . 0.3 OUTLIER -56.12 -36.52 68.31 Favored 'General case' 0 CA--C 1.496 -1.116 0 N-CA-C 106.575 -1.639 . . . . 0.0 106.575 177.531 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.461 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -66.51 -31.45 72.19 Favored 'General case' 0 C--N 1.307 -1.275 0 CA-C-N 112.714 -2.039 . . . . 0.0 110.313 -179.701 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.575 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -60.69 -47.15 87.56 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.669 -179.266 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.62 ' CE1' ' HA ' ' A' ' 15' ' ' LEU . 47.5 p-80 -79.01 -43.43 24.34 Favored 'General case' 0 CA--C 1.499 -0.987 0 C-N-CA 118.799 -1.16 . . . . 0.0 109.231 179.305 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.516 HD13 ' NE2' ' A' ' 18' ' ' HIS . 1.6 mp -50.81 -31.19 16.29 Favored 'General case' 0 C--N 1.313 -1.016 0 N-CA-C 107.322 -1.362 . . . . 0.0 107.322 176.486 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.575 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -64.68 -58.89 5.05 Favored 'General case' 0 CA--C 1.509 -0.609 0 CA-C-N 114.123 -1.399 . . . . 0.0 109.748 179.715 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.411 ' HA ' ' HB3' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -47.56 -47.91 28.03 Favored 'General case' 0 C--N 1.318 -0.785 0 CA-C-N 115.142 -0.935 . . . . 0.0 109.565 179.707 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.91 -46.17 67.91 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 115.205 -0.907 . . . . 0.0 110.369 179.812 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 46.2 mt -75.09 -46.77 32.42 Favored 'General case' 0 C--N 1.322 -0.601 0 CA-C-O 121.591 0.71 . . . . 0.0 109.551 179.309 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.411 ' HB3' ' HA ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -51.42 -45.75 62.69 Favored 'General case' 0 C--N 1.318 -0.796 0 CA-C-N 114.48 -1.236 . . . . 0.0 109.228 179.343 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.503 ' HD2' ' C ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -90.57 80.01 6.07 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.573 -0.74 . . . . 0.0 109.36 179.18 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.789 0 CA-C-O 118.248 -0.882 . . . . 0.0 110.646 179.915 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 36.9 mttm . . . . . 0 N--CA 1.484 1.25 0 N-CA-C 108.65 -0.87 . . . . 0.0 108.65 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 13.5 mtmm -78.19 -166.11 0.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 116.118 -0.492 . . . . 0.0 109.972 179.787 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 45.88 39.83 5.93 Favored 'General case' 0 C--N 1.33 -0.249 0 N-CA-C 109.585 -0.524 . . . . 0.0 109.585 -179.41 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.436 HD21 HD12 ' A' ' 7' ' ' LEU . 0.5 OUTLIER -85.34 164.88 17.71 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.974 -178.923 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.441 ' C ' ' H ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER -119.09 -179.18 3.75 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.535 -0.757 . . . . 0.0 109.012 179.172 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -70.97 47.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 109.889 -0.412 . . . . 0.0 109.889 179.271 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.441 ' H ' ' C ' ' A' ' 5' ' ' LEU . 94.8 mt -50.11 -88.07 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.639 -0.709 . . . . 0.0 111.169 -179.378 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.49 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -39.85 -28.5 0.05 OUTLIER 'General case' 0 N--CA 1.467 0.378 0 CA-C-N 115.864 -0.607 . . . . 0.0 111.472 -179.238 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.6 mp -74.41 -67.6 0.61 Allowed 'General case' 0 C--N 1.308 -1.227 0 CA-C-N 115.466 -0.788 . . . . 0.0 109.661 179.22 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.589 ' O ' ' N ' ' A' ' 14' ' ' HIS . 27.4 m170 -52.33 -39.31 60.49 Favored 'General case' 0 C--N 1.317 -0.84 0 N-CA-C 107.666 -1.235 . . . . 0.0 107.666 179.119 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.49 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 1.5 m-70 -45.6 -41.36 9.98 Favored 'General case' 0 C--N 1.311 -1.075 0 CA-C-N 113.135 -1.848 . . . . 0.0 109.597 178.046 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 16' ' ' ALA . 2.0 mm? -82.17 -43.31 17.89 Favored 'General case' 0 CA--C 1.502 -0.891 0 CA-C-N 114.449 -1.251 . . . . 0.0 108.598 179.262 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.486 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -54.54 -30.01 52.59 Favored 'General case' 0 C--N 1.314 -0.935 0 CA-C-N 114.744 -1.116 . . . . 0.0 108.018 178.189 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.589 ' N ' ' O ' ' A' ' 10' ' ' HIS . 2.0 t60 -73.14 -51.96 15.97 Favored 'General case' 0 C--N 1.321 -0.653 0 CA-C-N 114.48 -1.236 . . . . 0.0 109.313 179.182 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.669 ' HA ' ' CE1' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -57.21 -37.2 71.86 Favored 'General case' 0 CA--C 1.494 -1.207 0 N-CA-C 106.133 -1.802 . . . . 0.0 106.133 177.209 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.492 ' HA ' ' HB2' ' A' ' 19' ' ' LEU . . . -65.14 -31.91 73.33 Favored 'General case' 0 C--N 1.314 -0.968 0 CA-C-N 112.676 -2.056 . . . . 0.0 109.627 179.568 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.704 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.47 -47.87 82.62 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.704 -0.68 . . . . 0.0 110.686 -179.574 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.669 ' CE1' ' HA ' ' A' ' 15' ' ' LEU . 48.7 p-80 -80.27 -42.85 22.38 Favored 'General case' 0 CA--C 1.499 -0.999 0 C-N-CA 119.183 -1.007 . . . . 0.0 108.637 178.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.586 HD13 ' NE2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -49.06 -33.53 11.65 Favored 'General case' 0 C--N 1.316 -0.888 0 N-CA-C 107.248 -1.39 . . . . 0.0 107.248 176.416 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.464 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -65.67 -62.09 1.71 Allowed 'General case' 0 CA--C 1.506 -0.719 0 CA-C-N 114.108 -1.406 . . . . 0.0 108.926 179.084 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.426 ' HA ' HD23 ' A' ' 21' ' ' LEU . 74.6 mt -49.78 -49.74 47.37 Favored 'General case' 0 C--N 1.319 -0.752 0 CA-C-N 115.599 -0.728 . . . . 0.0 109.195 178.646 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.78 -37.45 51.48 Favored 'General case' 0 C--N 1.319 -0.73 0 CA-C-N 115.051 -0.977 . . . . 0.0 110.497 179.546 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -82.94 -53.9 5.49 Favored 'General case' 0 C--N 1.323 -0.565 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.481 179.306 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.47 -52.52 61.63 Favored 'General case' 0 C--N 1.318 -0.778 0 CA-C-N 115.252 -0.886 . . . . 0.0 110.558 179.863 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.547 ' HG3' ' H ' ' A' ' 26' ' ' ALA . 6.6 tptp -96.17 -114.48 0.13 Allowed 'General case' 0 C--N 1.319 -0.747 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.218 179.76 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.547 ' H ' ' HG3' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.838 0 CA-C-O 118.194 -0.908 . . . . 0.0 109.374 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.541 ' O ' ' N ' ' A' ' 14' ' ' HIS . 3.1 m-70 . . . . . 0 CA--C 1.5 -0.945 0 N-CA-C 107.357 -1.349 . . . . 0.0 107.357 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . 0.454 ' O ' HD13 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -43.26 -44.64 5.45 Favored 'General case' 0 C--N 1.314 -0.945 0 CA-C-N 113.018 -1.901 . . . . 0.0 110.268 178.4 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.54 -47.73 58.94 Favored 'General case' 0 C--N 1.315 -0.901 0 CA-C-N 114.896 -1.047 . . . . 0.0 109.273 -179.442 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.468 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -60.23 -29.32 68.67 Favored 'General case' 0 C--N 1.315 -0.918 0 CA-C-N 114.691 -1.141 . . . . 0.0 108.766 178.723 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.632 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -70.61 -51.61 27.04 Favored 'General case' 0 C--N 1.318 -0.798 0 CA-C-N 114.731 -1.122 . . . . 0.0 109.945 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.632 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.8 OUTLIER -55.78 -37.28 68.36 Favored 'General case' 0 CA--C 1.492 -1.283 0 N-CA-C 106.015 -1.846 . . . . 0.0 106.015 177.544 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.468 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -66.1 -31.61 72.57 Favored 'General case' 0 C--N 1.311 -1.091 0 CA-C-N 112.972 -1.922 . . . . 0.0 110.059 -179.71 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.649 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -57.94 -50.27 73.95 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 115.469 -0.787 . . . . 0.0 110.857 -179.534 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.646 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 23.5 p80 -78.42 -42.92 28.71 Favored 'General case' 0 CA--C 1.498 -1.039 0 C-N-CA 119.013 -1.075 . . . . 0.0 108.859 179.416 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.58 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.3 OUTLIER -47.51 -33.52 6.42 Favored 'General case' 0 C--N 1.316 -0.882 0 N-CA-C 107.323 -1.362 . . . . 0.0 107.323 177.114 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.437 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -66.54 -63.53 1.05 Allowed 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 114.536 -1.211 . . . . 0.0 109.657 179.718 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.456 ' HA ' HD13 ' A' ' 21' ' ' LEU . 2.6 mm? -53.16 -46.25 68.8 Favored 'General case' 0 C--N 1.318 -0.803 0 CA-C-N 115.56 -0.746 . . . . 0.0 109.615 179.406 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.05 -36.7 68.33 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-N 115.314 -0.857 . . . . 0.0 110.956 -179.829 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 4.5 mp . . . . . 0 C--N 1.324 -0.543 0 CA-C-O 121.29 0.567 . . . . 0.0 110.664 -179.668 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.45 ' O ' ' N ' ' A' ' 14' ' ' HIS . 17.2 m170 . . . . . 0 CA--C 1.511 -0.526 0 CA-C-O 122.458 1.123 . . . . 0.0 108.224 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.2 m-70 -43.08 -40.38 3.13 Favored 'General case' 0 C--N 1.314 -0.976 0 CA-C-N 113.01 -1.905 . . . . 0.0 110.774 178.429 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.483 ' HA ' HD22 ' A' ' 15' ' ' LEU . 6.5 mp -81.04 -44.17 18.45 Favored 'General case' 0 C--N 1.318 -0.792 0 CA-C-N 114.984 -1.007 . . . . 0.0 108.529 179.174 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.575 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -52.37 -31.16 32.4 Favored 'General case' 0 C--N 1.323 -0.572 0 N-CA-C 107.733 -1.21 . . . . 0.0 107.733 178.03 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.516 ' O ' ' HB3' ' A' ' 17' ' ' LEU . 3.1 t60 -68.61 -50.82 48.5 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 114.322 -1.308 . . . . 0.0 109.065 178.53 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.574 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -56.87 -34.66 68.05 Favored 'General case' 0 CA--C 1.498 -1.056 0 N-CA-C 106.301 -1.74 . . . . 0.0 106.301 177.138 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.575 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -68.63 -31.61 70.89 Favored 'General case' 0 C--N 1.308 -1.198 0 CA-C-N 113.059 -1.882 . . . . 0.0 109.838 179.474 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.559 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -58.46 -49.57 76.86 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 115.693 -0.685 . . . . 0.0 110.962 -179.529 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.588 ' CE1' HD22 ' A' ' 19' ' ' LEU . 25.9 p80 -76.04 -42.8 46.58 Favored 'General case' 0 CA--C 1.5 -0.957 0 C-N-CA 119.057 -1.057 . . . . 0.0 108.814 179.573 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.588 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.32 -33.69 9.31 Favored 'General case' 0 C--N 1.315 -0.891 0 N-CA-C 107.074 -1.454 . . . . 0.0 107.074 176.854 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.559 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -70.48 -55.3 9.29 Favored 'General case' 0 CA--C 1.511 -0.542 0 CA-C-N 113.702 -1.59 . . . . 0.0 109.099 179.093 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.5 ' HA ' HD13 ' A' ' 21' ' ' LEU . 1.1 mm? -46.11 -52.06 12.82 Favored 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 114.817 -1.083 . . . . 0.0 108.651 178.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.78 -38.7 79.11 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 115.174 -0.921 . . . . 0.0 109.627 179.098 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.2 tp . . . . . 0 C--N 1.322 -0.622 0 N-CA-C 108.804 -0.813 . . . . 0.0 108.804 178.611 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.419 ' O ' ' N ' ' A' ' 13' ' ' ALA . 12.5 m-70 . . . . . 0 CA--C 1.511 -0.551 0 N-CA-C 107.312 -1.366 . . . . 0.0 107.312 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 10.0 m-70 -40.26 -44.97 1.99 Allowed 'General case' 0 C--N 1.314 -0.951 0 CA-C-N 112.7 -2.045 . . . . 0.0 110.512 177.581 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.419 ' O ' ' N ' ' A' ' 16' ' ' ALA . 0.8 OUTLIER -73.79 -41.71 62.01 Favored 'General case' 0 C--N 1.314 -0.948 0 CA-C-N 113.897 -1.501 . . . . 0.0 109.253 -179.62 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.433 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -50.84 -30.69 15.06 Favored 'General case' 0 C--N 1.319 -0.758 0 CA-C-N 114.843 -1.071 . . . . 0.0 108.953 179.243 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.657 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -74.21 -51.77 14.44 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 114.883 -1.053 . . . . 0.0 109.334 179.228 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.657 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -55.69 -38.05 69.16 Favored 'General case' 0 CA--C 1.496 -1.096 0 N-CA-C 106.39 -1.707 . . . . 0.0 106.39 177.136 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.455 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -61.5 -32.58 72.61 Favored 'General case' 0 C--N 1.315 -0.928 0 CA-C-N 112.968 -1.924 . . . . 0.0 110.373 -179.482 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.633 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -59.72 -48.65 80.84 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.245 -179.926 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.63 ' CE1' HD13 ' A' ' 19' ' ' LEU . 24.0 p80 -80.91 -42.13 21.89 Favored 'General case' 0 CA--C 1.498 -1.033 0 C-N-CA 118.549 -1.26 . . . . 0.0 109.476 179.335 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.63 HD13 ' CE1' ' A' ' 18' ' ' HIS . 2.6 mp -52.18 -32.17 34.88 Favored 'General case' 0 C--N 1.31 -1.126 0 N-CA-C 107.512 -1.292 . . . . 0.0 107.512 176.592 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -61.59 -60.5 3.59 Favored 'General case' 0 CA--C 1.508 -0.654 0 CA-C-N 114.547 -1.206 . . . . 0.0 108.642 179.695 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 69.5 mt -53.5 -46.4 70.04 Favored 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 114.394 -1.276 . . . . 0.0 109.003 178.581 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.97 -44.93 74.86 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-N 114.653 -1.158 . . . . 0.0 110.314 179.456 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.488 HD23 ' O ' ' A' ' 19' ' ' LEU . 1.9 mm? . . . . . 0 C--N 1.325 -0.488 0 CA-C-O 121.291 0.567 . . . . 0.0 110.05 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.3 m170 . . . . . 0 CA--C 1.51 -0.577 0 CA-C-O 122.224 1.011 . . . . 0.0 108.836 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -40.71 -45.81 2.48 Favored 'General case' 0 C--N 1.314 -0.958 0 CA-C-N 112.888 -1.96 . . . . 0.0 110.475 177.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.489 ' HA ' HD13 ' A' ' 12' ' ' LEU . 3.7 mm? -76.21 -45.81 31.32 Favored 'General case' 0 C--N 1.31 -1.135 0 CA-C-N 114.029 -1.441 . . . . 0.0 109.485 179.903 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -54.71 -34.4 62.35 Favored 'General case' 0 C--N 1.318 -0.791 0 CA-C-N 115.075 -0.966 . . . . 0.0 110.659 -179.661 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.63 ' CG ' ' N ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -69.2 -55.11 11.58 Favored 'General case' 0 C--N 1.318 -0.788 0 CA-C-O 121.991 0.9 . . . . 0.0 109.787 179.659 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.876 HD12 ' NE2' ' A' ' 18' ' ' HIS . 12.7 tp -58.07 -39.23 77.98 Favored 'General case' 0 C--N 1.306 -1.311 0 N-CA-C 107.115 -1.439 . . . . 0.0 107.115 178.656 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -67.39 -32.76 73.88 Favored 'General case' 0 C--N 1.3 -1.58 0 CA-C-N 112.555 -2.112 . . . . 0.0 110.351 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.613 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -57.02 -50.29 73.17 Favored 'General case' 0 C--N 1.319 -0.739 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.809 -179.372 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.876 ' NE2' HD12 ' A' ' 15' ' ' LEU . 27.5 p80 -78.41 -40.49 35.78 Favored 'General case' 0 CA--C 1.498 -1.057 0 C-N-CA 118.697 -1.201 . . . . 0.0 109.024 179.836 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.652 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -49.54 -33.57 15.16 Favored 'General case' 0 C--N 1.315 -0.929 0 N-CA-C 107.039 -1.467 . . . . 0.0 107.039 176.818 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -61.39 -57.43 12.28 Favored 'General case' 0 CA--C 1.509 -0.61 0 CA-C-N 113.921 -1.491 . . . . 0.0 108.496 178.702 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 9.1 mp -52.28 -43.46 64.44 Favored 'General case' 0 C--N 1.315 -0.903 0 CA-C-N 114.695 -1.139 . . . . 0.0 108.772 178.484 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.479 ' HB3' ' O ' ' A' ' 19' ' ' LEU . . . -52.28 -41.07 62.56 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.013 -0.994 . . . . 0.0 110.902 179.815 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 5.1 mp . . . . . 0 C--N 1.325 -0.499 0 CA-C-O 121.615 0.722 . . . . 0.0 109.247 179.751 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.587 ' O ' ' N ' ' A' ' 14' ' ' HIS . 2.0 m-70 . . . . . 0 CA--C 1.507 -0.685 0 N-CA-C 108.266 -1.012 . . . . 0.0 108.266 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 2.1 m-70 -36.87 -48.47 0.75 Allowed 'General case' 0 C--N 1.315 -0.931 0 CA-C-N 113.141 -1.845 . . . . 0.0 110.217 177.773 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.5 HD22 ' N ' ' A' ' 12' ' ' LEU . 4.3 mm? -83.41 -45.8 13.26 Favored 'General case' 0 C--N 1.311 -1.101 0 CA-C-N 113.718 -1.583 . . . . 0.0 109.052 -179.79 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.575 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -50.34 -29.42 9.84 Favored 'General case' 0 C--N 1.319 -0.718 0 N-CA-C 108.394 -0.965 . . . . 0.0 108.394 178.652 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.687 ' CD2' HD13 ' A' ' 15' ' ' LEU . 5.1 t60 -69.63 -54.95 11.5 Favored 'General case' 0 C--N 1.322 -0.62 0 CA-C-N 114.449 -1.251 . . . . 0.0 109.009 179.035 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.687 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.26 -35.83 70.23 Favored 'General case' 0 CA--C 1.498 -1.029 0 N-CA-C 106.443 -1.688 . . . . 0.0 106.443 177.09 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.458 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -66.43 -31.27 71.93 Favored 'General case' 0 C--N 1.311 -1.074 0 CA-C-N 113.022 -1.899 . . . . 0.0 110.104 179.862 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.725 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -59.21 -51.74 68.67 Favored 'General case' 0 CA--C 1.51 -0.596 0 CA-C-N 115.523 -0.762 . . . . 0.0 110.294 -179.557 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.626 ' CE1' HD22 ' A' ' 19' ' ' LEU . 26.0 p80 -74.84 -41.31 60.12 Favored 'General case' 0 CA--C 1.498 -1.052 0 C-N-CA 118.751 -1.18 . . . . 0.0 108.443 179.591 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.626 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -49.08 -32.89 10.51 Favored 'General case' 0 C--N 1.318 -0.801 0 N-CA-C 106.787 -1.56 . . . . 0.0 106.787 176.966 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.725 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -61.57 -59.65 4.9 Favored 'General case' 0 C--N 1.321 -0.643 0 CA-C-N 113.721 -1.581 . . . . 0.0 108.855 178.909 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 10.1 mp -48.86 -45.87 41.52 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-N 115.225 -0.898 . . . . 0.0 108.8 178.7 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.48 -41.0 98.49 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.233 -0.894 . . . . 0.0 109.059 178.635 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.432 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 CA-C-N 115.446 -0.797 . . . . 0.0 109.209 178.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.529 ' CD2' ' N ' ' A' ' 11' ' ' HIS . 0.3 OUTLIER . . . . . 0 CA--C 1.507 -0.703 0 CA-C-O 122.533 1.158 . . . . 0.0 108.281 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . 0.533 ' O ' HD22 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -44.46 -32.75 1.47 Allowed 'General case' 0 N--CA 1.44 -0.974 0 CA-C-N 113.204 -1.817 . . . . 0.0 109.243 177.659 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 7.1 mp -83.59 -43.11 16.01 Favored 'General case' 0 CA--C 1.505 -0.772 0 CA-C-N 114.239 -1.346 . . . . 0.0 108.089 179.268 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.474 ' N ' ' O ' ' A' ' 10' ' ' HIS . . . -54.74 -30.88 57.52 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-N 114.316 -1.311 . . . . 0.0 107.615 177.666 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.645 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -67.38 -51.34 53.21 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 114.507 -1.224 . . . . 0.0 109.174 178.69 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.645 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.0 -33.45 70.73 Favored 'General case' 0 CA--C 1.496 -1.133 0 N-CA-C 106.53 -1.656 . . . . 0.0 106.53 177.844 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -70.45 -29.16 65.66 Favored 'General case' 0 C--N 1.302 -1.466 0 CA-C-N 113.137 -1.847 . . . . 0.0 109.496 179.399 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.757 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -60.24 -51.46 69.47 Favored 'General case' 0 C--N 1.322 -0.63 0 CA-C-N 115.248 -0.887 . . . . 0.0 110.981 -179.458 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.617 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 31.5 p80 -73.2 -41.97 63.2 Favored 'General case' 0 CA--C 1.498 -1.049 0 C-N-CA 119.467 -0.893 . . . . 0.0 108.692 179.795 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.516 HD13 ' HA ' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -50.17 -32.8 17.13 Favored 'General case' 0 C--N 1.315 -0.925 0 N-CA-C 107.164 -1.421 . . . . 0.0 107.164 177.09 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.704 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -63.01 -59.95 4.12 Favored 'General case' 0 CA--C 1.509 -0.612 0 CA-C-N 114.092 -1.413 . . . . 0.0 108.482 178.653 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.4 ' H ' ' HG ' ' A' ' 21' ' ' LEU . 64.1 mt -48.8 -47.62 42.01 Favored 'General case' 0 C--N 1.322 -0.61 0 CA-C-N 114.713 -1.13 . . . . 0.0 108.686 178.329 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.55 -53.3 48.11 Favored 'General case' 0 C--N 1.324 -0.519 0 CA-C-N 114.61 -1.177 . . . . 0.0 109.06 179.091 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 23' ' ' LEU . 1.3 mm? . . . . . 0 C--N 1.321 -0.673 0 CA-C-N 115.474 -0.785 . . . . 0.0 109.862 179.19 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.442 ' O ' ' N ' ' A' ' 14' ' ' HIS . 72.0 m-70 . . . . . 0 CA--C 1.505 -0.779 0 N-CA-C 107.188 -1.412 . . . . 0.0 107.188 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -40.65 -41.84 1.59 Allowed 'General case' 0 C--N 1.314 -0.947 0 CA-C-N 112.925 -1.943 . . . . 0.0 109.699 177.658 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 16' ' ' ALA . 21.8 mt -78.81 -48.41 14.82 Favored 'General case' 0 C--N 1.319 -0.759 0 CA-C-N 114.577 -1.192 . . . . 0.0 108.949 179.828 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.494 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -50.45 -32.31 17.55 Favored 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.787 -1.097 . . . . 0.0 108.245 178.315 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.618 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.1 OUTLIER -69.02 -51.63 37.15 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 114.22 -1.354 . . . . 0.0 109.219 179.12 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.618 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.87 -35.66 71.29 Favored 'General case' 0 CA--C 1.5 -0.974 0 N-CA-C 106.245 -1.761 . . . . 0.0 106.245 177.244 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.494 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -67.11 -33.16 74.88 Favored 'General case' 0 C--N 1.311 -1.083 0 CA-C-N 113.092 -1.867 . . . . 0.0 109.924 -179.794 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.524 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -58.58 -50.64 73.07 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.483 -0.78 . . . . 0.0 110.564 -179.621 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.671 ' CE1' HD22 ' A' ' 19' ' ' LEU . 17.5 p80 -76.2 -41.17 50.33 Favored 'General case' 0 CA--C 1.497 -1.064 0 C-N-CA 118.74 -1.184 . . . . 0.0 109.093 179.769 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.671 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.8 OUTLIER -50.56 -32.77 19.5 Favored 'General case' 0 C--N 1.315 -0.933 0 N-CA-C 107.305 -1.369 . . . . 0.0 107.305 176.539 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.524 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -69.44 -60.0 2.62 Favored 'General case' 0 C--N 1.322 -0.593 0 CA-C-N 113.959 -1.473 . . . . 0.0 109.147 179.599 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.455 HD13 ' HA ' ' A' ' 21' ' ' LEU . 4.0 mm? -48.85 -43.21 38.55 Favored 'General case' 0 C--N 1.321 -0.663 0 CA-C-N 114.817 -1.083 . . . . 0.0 109.094 179.089 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.84 -48.44 59.93 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.203 -0.908 . . . . 0.0 109.284 179.125 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.322 -0.623 0 CA-C-N 115.065 -0.971 . . . . 0.0 108.784 178.807 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.515 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.9 m-70 . . . . . 0 CA--C 1.505 -0.778 0 N-CA-C 106.238 -1.764 . . . . 0.0 106.238 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.1 m170 -43.71 -39.27 3.57 Favored 'General case' 0 N--CA 1.442 -0.869 0 CA-C-N 112.651 -2.068 . . . . 0.0 110.183 177.87 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.0 mt -80.86 -46.29 15.51 Favored 'General case' 0 C--N 1.316 -0.889 0 CA-C-N 114.781 -1.1 . . . . 0.0 108.643 179.759 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.551 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -53.16 -33.27 51.81 Favored 'General case' 0 C--N 1.316 -0.862 0 CA-C-N 114.507 -1.224 . . . . 0.0 107.946 178.481 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.574 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -66.15 -51.1 61.08 Favored 'General case' 0 C--N 1.321 -0.658 0 CA-C-N 114.24 -1.345 . . . . 0.0 109.395 178.9 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.615 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -58.05 -36.03 72.19 Favored 'General case' 0 CA--C 1.492 -1.282 0 N-CA-C 106.504 -1.665 . . . . 0.0 106.504 177.775 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -67.47 -30.8 70.6 Favored 'General case' 0 C--N 1.311 -1.066 0 CA-C-N 112.714 -2.039 . . . . 0.0 109.594 179.744 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.634 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.2 -49.47 77.51 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.754 -179.583 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.728 ' CE1' HD13 ' A' ' 19' ' ' LEU . 19.6 p80 -76.08 -42.18 48.2 Favored 'General case' 0 CA--C 1.499 -1.013 0 C-N-CA 119.07 -1.052 . . . . 0.0 108.774 179.096 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.728 HD13 ' CE1' ' A' ' 18' ' ' HIS . 1.0 OUTLIER -51.33 -32.04 23.99 Favored 'General case' 0 C--N 1.311 -1.094 0 N-CA-C 107.071 -1.455 . . . . 0.0 107.071 176.211 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -73.61 -60.2 2.36 Favored 'General case' 0 CA--C 1.509 -0.612 0 CA-C-N 113.82 -1.537 . . . . 0.0 109.521 179.161 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.445 ' HA ' HD13 ' A' ' 21' ' ' LEU . 1.7 mm? -51.31 -43.52 61.7 Favored 'General case' 0 C--N 1.32 -0.685 0 CA-C-N 115.057 -0.974 . . . . 0.0 109.467 179.243 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.7 -40.03 78.56 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-N 115.399 -0.819 . . . . 0.0 109.773 179.375 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 28.4 mt . . . . . 0 C--N 1.324 -0.538 0 CA-C-N 115.265 -0.88 . . . . 0.0 109.26 179.013 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.474 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.4 m-70 . . . . . 0 CA--C 1.509 -0.634 0 N-CA-C 107.324 -1.361 . . . . 0.0 107.324 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -40.33 -45.32 2.11 Favored 'General case' 0 C--N 1.317 -0.834 0 CA-C-N 113.18 -1.827 . . . . 0.0 109.396 177.269 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 18.5 mt -67.51 -49.3 64.06 Favored 'General case' 0 C--N 1.313 -0.98 0 CA-C-N 113.795 -1.548 . . . . 0.0 108.292 179.574 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.475 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -55.65 -30.38 60.89 Favored 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.211 -1.359 . . . . 0.0 108.875 178.442 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.725 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -71.87 -48.28 46.96 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-N 114.911 -1.04 . . . . 0.0 109.512 179.636 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.725 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -58.71 -33.14 69.86 Favored 'General case' 0 CA--C 1.498 -1.041 0 N-CA-C 106.33 -1.73 . . . . 0.0 106.33 176.821 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -71.71 -31.31 66.6 Favored 'General case' 0 C--N 1.306 -1.3 0 CA-C-N 112.885 -1.962 . . . . 0.0 109.503 179.554 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.741 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -58.85 -50.2 74.87 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 115.679 -0.691 . . . . 0.0 110.825 -179.755 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.638 ' CE1' ' CD2' ' A' ' 19' ' ' LEU . 22.3 p80 -73.52 -43.02 61.0 Favored 'General case' 0 CA--C 1.501 -0.915 0 C-N-CA 118.885 -1.126 . . . . 0.0 108.656 179.643 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.638 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.4 OUTLIER -49.97 -31.4 12.53 Favored 'General case' 0 C--N 1.314 -0.941 0 N-CA-C 107.257 -1.386 . . . . 0.0 107.257 176.54 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.741 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -65.7 -61.02 2.32 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 113.819 -1.537 . . . . 0.0 108.257 178.881 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.481 ' HA ' HD13 ' A' ' 21' ' ' LEU . 4.2 mm? -51.8 -43.16 62.96 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-N 115.058 -0.974 . . . . 0.0 108.396 178.61 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.5 -42.46 82.8 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 114.736 -1.12 . . . . 0.0 108.674 178.48 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 12.0 tp . . . . . 0 C--N 1.325 -0.473 0 N-CA-C 108.571 -0.9 . . . . 0.0 108.571 178.474 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.509 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 2.3 m-70 . . . . . 0 CA--C 1.508 -0.661 0 CA-C-O 122.344 1.069 . . . . 0.0 108.181 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . 0.565 ' O ' HD22 ' A' ' 15' ' ' LEU . 5.1 m-70 -39.27 -47.02 1.63 Allowed 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 113.195 -1.82 . . . . 0.0 109.111 177.112 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.489 ' O ' ' N ' ' A' ' 16' ' ' ALA . 2.0 mt -76.33 -47.47 23.41 Favored 'General case' 0 C--N 1.311 -1.067 0 CA-C-N 113.663 -1.608 . . . . 0.0 108.577 178.905 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.574 ' HA ' ' HB3' ' A' ' 16' ' ' ALA . . . -47.44 -33.31 5.95 Favored 'General case' 0 C--N 1.321 -0.64 0 CA-C-N 114.864 -1.062 . . . . 0.0 108.98 178.442 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.508 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -65.29 -55.58 17.52 Favored 'General case' 0 C--N 1.323 -0.579 0 CA-C-N 115.271 -0.877 . . . . 0.0 109.116 178.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.633 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.5 OUTLIER -60.08 -32.65 71.15 Favored 'General case' 0 CA--C 1.499 -1.01 0 N-CA-C 107.045 -1.465 . . . . 0.0 107.045 177.02 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.574 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -71.29 -27.25 63.29 Favored 'General case' 0 C--N 1.299 -1.588 0 CA-C-N 113.427 -1.715 . . . . 0.0 109.596 179.565 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.667 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -60.54 -49.25 78.28 Favored 'General case' 0 C--N 1.324 -0.524 0 CA-C-N 115.323 -0.853 . . . . 0.0 111.555 -179.182 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.663 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 14.7 p80 -74.64 -43.01 57.47 Favored 'General case' 0 CA--C 1.503 -0.833 0 C-N-CA 119.01 -1.076 . . . . 0.0 109.211 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.558 ' HG ' ' CE1' ' A' ' 18' ' ' HIS . 72.1 mt -58.74 -28.5 65.92 Favored 'General case' 0 C--N 1.312 -1.045 0 N-CA-C 107.382 -1.34 . . . . 0.0 107.382 177.008 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.545 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -68.6 -59.14 3.35 Favored 'General case' 0 CA--C 1.508 -0.641 0 CA-C-N 114.0 -1.454 . . . . 0.0 109.001 179.449 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 18.3 tp -48.59 -50.14 33.74 Favored 'General case' 0 C--N 1.318 -0.764 0 CA-C-N 115.024 -0.989 . . . . 0.0 109.1 179.068 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.77 -34.78 67.93 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 115.012 -0.995 . . . . 0.0 110.057 179.148 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.426 ' HA ' HD22 ' A' ' 23' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.322 -0.605 0 CA-C-N 115.786 -0.643 . . . . 0.0 109.608 179.473 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.503 ' O ' ' N ' ' A' ' 14' ' ' HIS . 10.3 m170 . . . . . 0 CA--C 1.502 -0.885 0 N-CA-C 108.167 -1.049 . . . . 0.0 108.167 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . 0.49 ' O ' HD22 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -40.63 -43.14 1.85 Allowed 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 113.413 -1.722 . . . . 0.0 109.28 177.711 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.412 ' N ' HD12 ' A' ' 12' ' ' LEU . 6.3 mp -78.27 -47.23 18.32 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 114.326 -1.306 . . . . 0.0 108.939 179.188 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.52 ' HA ' ' HB3' ' A' ' 16' ' ' ALA . . . -50.68 -30.34 13.41 Favored 'General case' 0 C--N 1.321 -0.654 0 N-CA-C 108.57 -0.9 . . . . 0.0 108.57 178.391 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.73 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -67.22 -55.43 14.06 Favored 'General case' 0 CA--C 1.509 -0.614 0 CA-C-N 114.695 -1.139 . . . . 0.0 109.18 179.08 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.73 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.39 -34.16 72.1 Favored 'General case' 0 CA--C 1.5 -0.965 0 N-CA-C 107.056 -1.461 . . . . 0.0 107.056 177.332 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.52 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -70.54 -27.24 64.0 Favored 'General case' 0 C--N 1.306 -1.314 0 CA-C-N 113.209 -1.814 . . . . 0.0 109.961 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.698 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.1 OUTLIER -63.73 -50.51 68.83 Favored 'General case' 0 C--N 1.318 -0.768 0 CA-C-N 115.122 -0.944 . . . . 0.0 111.135 -179.073 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.72 ' CE1' HD22 ' A' ' 19' ' ' LEU . 13.6 p80 -75.55 -38.34 59.32 Favored 'General case' 0 C--N 1.316 -0.861 0 C-N-CA 119.271 -0.972 . . . . 0.0 108.894 179.473 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.72 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.9 OUTLIER -50.51 -31.54 15.75 Favored 'General case' 0 C--N 1.318 -0.786 0 N-CA-C 106.899 -1.519 . . . . 0.0 106.899 176.569 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.666 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -66.95 -56.87 8.31 Favored 'General case' 0 C--N 1.324 -0.53 0 CA-C-N 113.588 -1.642 . . . . 0.0 109.183 179.35 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.8 mt -52.94 -49.7 65.51 Favored 'General case' 0 C--N 1.317 -0.837 0 CA-C-N 114.912 -1.04 . . . . 0.0 109.033 178.869 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.99 -32.42 33.72 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 114.757 -1.111 . . . . 0.0 109.814 179.409 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 20.1 tp . . . . . 0 C--N 1.323 -0.549 0 CA-C-N 115.323 -0.853 . . . . 0.0 109.237 179.083 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.494 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.0 m170 . . . . . 0 CA--C 1.506 -0.718 0 N-CA-C 107.319 -1.363 . . . . 0.0 107.319 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -41.06 -41.75 1.78 Allowed 'General case' 0 C--N 1.313 -1.003 0 CA-C-N 112.934 -1.939 . . . . 0.0 110.382 178.126 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 65.8 mt -78.57 -46.91 18.31 Favored 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 114.616 -1.175 . . . . 0.0 108.826 179.787 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.53 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -53.93 -29.74 43.53 Favored 'General case' 0 C--N 1.316 -0.849 0 CA-C-N 114.428 -1.26 . . . . 0.0 108.519 178.803 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.511 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 2.5 t60 -67.98 -50.24 56.86 Favored 'General case' 0 C--N 1.319 -0.744 0 CA-C-N 114.232 -1.349 . . . . 0.0 109.245 178.732 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.588 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -58.12 -35.54 71.63 Favored 'General case' 0 CA--C 1.498 -1.041 0 N-CA-C 106.373 -1.714 . . . . 0.0 106.373 177.074 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.53 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -67.85 -29.45 68.6 Favored 'General case' 0 C--N 1.307 -1.255 0 CA-C-N 112.906 -1.952 . . . . 0.0 109.701 179.88 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.713 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.1 OUTLIER -61.03 -51.04 70.9 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.377 -0.829 . . . . 0.0 110.887 -179.709 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.745 ' CE1' HD13 ' A' ' 19' ' ' LEU . 16.8 p80 -73.59 -41.63 62.6 Favored 'General case' 0 CA--C 1.496 -1.121 0 C-N-CA 119.14 -1.024 . . . . 0.0 109.191 179.664 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.745 HD13 ' CE1' ' A' ' 18' ' ' HIS . 0.9 OUTLIER -50.4 -32.33 17.32 Favored 'General case' 0 C--N 1.31 -1.132 0 N-CA-C 107.06 -1.459 . . . . 0.0 107.06 175.919 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.713 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -67.84 -60.55 2.43 Favored 'General case' 0 CA--C 1.508 -0.66 0 CA-C-N 113.567 -1.651 . . . . 0.0 108.651 178.485 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 95.3 mt -49.06 -48.27 44.19 Favored 'General case' 0 C--N 1.318 -0.788 0 CA-C-N 114.802 -1.09 . . . . 0.0 109.204 178.562 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.92 -34.08 40.0 Favored 'General case' 0 C--N 1.321 -0.633 0 CA-C-N 114.721 -1.127 . . . . 0.0 109.84 179.46 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 CA-C-N 115.556 -0.747 . . . . 0.0 109.115 178.881 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.54 ' O ' ' N ' ' A' ' 14' ' ' HIS . 11.0 m170 . . . . . 0 CA--C 1.506 -0.738 0 N-CA-C 107.437 -1.32 . . . . 0.0 107.437 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -41.36 -40.52 1.72 Allowed 'General case' 0 C--N 1.319 -0.757 0 CA-C-N 113.306 -1.77 . . . . 0.0 109.759 177.728 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.4 ' O ' ' N ' ' A' ' 16' ' ' ALA . 3.4 mm? -83.02 -44.73 14.89 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 114.725 -1.125 . . . . 0.0 109.204 179.385 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.488 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -53.49 -30.33 40.63 Favored 'General case' 0 C--N 1.321 -0.655 0 N-CA-C 108.243 -1.021 . . . . 0.0 108.243 178.667 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.57 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.1 OUTLIER -73.03 -49.57 28.0 Favored 'General case' 0 CA--C 1.509 -0.601 0 CA-C-N 114.111 -1.404 . . . . 0.0 109.25 179.013 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.57 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -57.48 -35.04 69.68 Favored 'General case' 0 CA--C 1.495 -1.143 0 N-CA-C 106.171 -1.789 . . . . 0.0 106.171 177.245 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.488 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -68.46 -32.82 73.1 Favored 'General case' 0 C--N 1.311 -1.107 0 CA-C-N 112.697 -2.047 . . . . 0.0 109.674 179.484 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.482 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.66 -49.44 76.47 Favored 'General case' 0 C--N 1.322 -0.622 0 CA-C-N 115.981 -0.554 . . . . 0.0 110.457 -179.771 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.596 ' CE1' HD22 ' A' ' 19' ' ' LEU . 25.4 p80 -75.52 -45.05 40.38 Favored 'General case' 0 CA--C 1.499 -1.004 0 C-N-CA 118.833 -1.147 . . . . 0.0 108.732 179.191 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.596 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.3 OUTLIER -49.37 -32.57 11.7 Favored 'General case' 0 C--N 1.314 -0.965 0 N-CA-C 107.581 -1.266 . . . . 0.0 107.581 176.842 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -73.28 -60.98 1.99 Allowed 'General case' 0 C--N 1.319 -0.75 0 CA-C-N 113.806 -1.543 . . . . 0.0 109.179 179.631 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.405 ' HA ' HD22 ' A' ' 21' ' ' LEU . 1.9 mm? -49.58 -43.12 46.04 Favored 'General case' 0 C--N 1.314 -0.954 0 CA-C-N 115.472 -0.785 . . . . 0.0 109.001 179.032 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.2 -40.97 74.85 Favored 'General case' 0 C--N 1.324 -0.535 0 CA-C-N 114.73 -1.123 . . . . 0.0 110.218 179.164 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.321 -0.645 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.023 179.57 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 37.6 m-70 . . . . . 0 CA--C 1.506 -0.725 0 N-CA-C 107.61 -1.256 . . . . 0.0 107.61 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . 0.55 ' O ' HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -41.71 -45.96 3.64 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 113.094 -1.866 . . . . 0.0 109.81 178.031 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.517 ' O ' ' N ' ' A' ' 16' ' ' ALA . 0.4 OUTLIER -80.5 -45.97 16.61 Favored 'General case' 0 C--N 1.314 -0.951 0 CA-C-N 114.283 -1.326 . . . . 0.0 109.794 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.551 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -51.6 -40.03 59.08 Favored 'General case' 0 C--N 1.318 -0.775 0 CA-C-N 115.424 -0.807 . . . . 0.0 110.245 179.547 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.62 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -76.25 -41.5 48.87 Favored 'General case' 0 C--N 1.32 -0.705 0 CA-C-N 115.872 -0.604 . . . . 0.0 109.669 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.62 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -58.06 -36.97 73.55 Favored 'General case' 0 CA--C 1.503 -0.849 0 N-CA-C 105.763 -1.94 . . . . 0.0 105.763 176.178 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.556 ' O ' ' HB2' ' A' ' 20' ' ' ALA . . . -63.77 -29.36 70.58 Favored 'General case' 0 C--N 1.315 -0.935 0 CA-C-N 112.561 -2.109 . . . . 0.0 109.634 -179.911 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.64 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.13 -47.3 86.87 Favored 'General case' 0 C--N 1.318 -0.77 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.281 -179.785 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.64 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 26.4 p80 -80.97 -46.44 15.1 Favored 'General case' 0 CA--C 1.498 -1.042 0 C-N-CA 119.124 -1.031 . . . . 0.0 109.346 179.133 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.634 ' HG ' ' CE1' ' A' ' 18' ' ' HIS . 65.7 mt -49.62 -32.84 13.84 Favored 'General case' 0 C--N 1.313 -0.993 0 N-CA-C 107.395 -1.335 . . . . 0.0 107.395 177.287 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.556 ' HB2' ' O ' ' A' ' 16' ' ' ALA . . . -61.66 -60.96 2.89 Favored 'General case' 0 CA--C 1.51 -0.582 0 CA-C-N 113.92 -1.491 . . . . 0.0 109.109 179.497 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 21.9 mt -47.79 -49.76 27.86 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 115.429 -0.805 . . . . 0.0 109.487 179.183 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.49 -43.18 62.13 Favored 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 114.831 -1.077 . . . . 0.0 110.212 179.426 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 18.6 mt . . . . . 0 C--N 1.324 -0.538 0 CA-C-N 115.749 -0.66 . . . . 0.0 109.272 179.221 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.475 ' CG ' ' N ' ' A' ' 11' ' ' HIS . 2.5 p80 . . . . . 0 CA--C 1.5 -0.965 0 N-CA-C 107.255 -1.387 . . . . 0.0 107.255 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . 0.475 ' N ' ' CG ' ' A' ' 10' ' ' HIS . 0.7 OUTLIER -51.6 -29.16 16.43 Favored 'General case' 0 C--N 1.306 -1.297 0 CA-C-N 112.714 -2.039 . . . . 0.0 108.665 177.389 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.6 tp -78.15 -43.62 28.24 Favored 'General case' 0 CA--C 1.5 -0.965 0 CA-C-N 114.891 -1.05 . . . . 0.0 108.42 179.737 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.475 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -54.73 -31.21 57.98 Favored 'General case' 0 C--N 1.311 -1.082 0 CA-C-N 113.909 -1.496 . . . . 0.0 108.554 179.03 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.608 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.4 OUTLIER -68.61 -51.91 37.24 Favored 'General case' 0 C--N 1.321 -0.63 0 CA-C-N 114.491 -1.231 . . . . 0.0 109.384 178.878 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.608 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -57.75 -38.03 74.67 Favored 'General case' 0 CA--C 1.498 -1.05 0 N-CA-C 106.369 -1.715 . . . . 0.0 106.369 177.108 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.486 ' HA ' ' HB2' ' A' ' 19' ' ' LEU . . . -63.92 -29.47 70.64 Favored 'General case' 0 C--N 1.313 -1.014 0 CA-C-N 112.922 -1.945 . . . . 0.0 109.977 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.663 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.52 -51.88 66.8 Favored 'General case' 0 C--N 1.321 -0.634 0 CA-C-N 115.369 -0.832 . . . . 0.0 110.828 -179.782 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.741 ' CE1' HD22 ' A' ' 19' ' ' LEU . 15.6 p80 -77.82 -38.47 46.32 Favored 'General case' 0 CA--C 1.499 -1.01 0 C-N-CA 119.255 -0.978 . . . . 0.0 109.004 179.523 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.741 HD22 ' CE1' ' A' ' 18' ' ' HIS . 1.0 OUTLIER -49.77 -32.3 13.51 Favored 'General case' 0 C--N 1.315 -0.9 0 N-CA-C 106.86 -1.533 . . . . 0.0 106.86 176.738 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.564 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -67.49 -59.66 3.19 Favored 'General case' 0 CA--C 1.513 -0.474 0 CA-C-N 114.062 -1.426 . . . . 0.0 108.955 178.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.8 mt -48.38 -49.48 34.5 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 114.766 -1.106 . . . . 0.0 108.622 178.665 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.15 -42.26 76.7 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 114.728 -1.123 . . . . 0.0 109.653 178.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 CA-C-N 115.304 -0.862 . . . . 0.0 108.89 178.684 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.596 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 6.2 m-70 . . . . . 0 CA--C 1.509 -0.617 0 N-CA-C 108.457 -0.942 . . . . 0.0 108.457 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 3.7 m-70 -37.74 -47.29 0.98 Allowed 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 113.21 -1.814 . . . . 0.0 109.76 177.552 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.44 HD23 ' HA ' ' A' ' 12' ' ' LEU . 55.5 mt -84.71 -46.76 11.13 Favored 'General case' 0 CA--C 1.496 -1.122 0 CA-C-N 113.569 -1.651 . . . . 0.0 108.974 -179.929 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.596 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -45.73 -30.84 1.73 Allowed 'General case' 0 C--N 1.314 -0.963 0 N-CA-C 108.462 -0.94 . . . . 0.0 108.462 178.922 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.611 ' CD2' HD13 ' A' ' 15' ' ' LEU . 9.5 t60 -71.18 -56.17 6.63 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 114.199 -1.364 . . . . 0.0 109.098 178.627 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.646 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -56.1 -37.57 69.56 Favored 'General case' 0 CA--C 1.501 -0.936 0 N-CA-C 106.89 -1.522 . . . . 0.0 106.89 177.376 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.443 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -60.98 -31.28 70.88 Favored 'General case' 0 C--N 1.309 -1.159 0 CA-C-N 113.026 -1.897 . . . . 0.0 110.077 -179.433 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.681 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.23 -51.95 67.4 Favored 'General case' 0 C--N 1.321 -0.649 0 CA-C-N 115.302 -0.863 . . . . 0.0 110.501 -179.822 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.681 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 26.9 p80 -76.93 -41.06 44.93 Favored 'General case' 0 CA--C 1.497 -1.077 0 C-N-CA 119.236 -0.986 . . . . 0.0 108.582 179.271 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.566 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.57 -33.34 9.53 Favored 'General case' 0 C--N 1.319 -0.752 0 N-CA-C 106.945 -1.502 . . . . 0.0 106.945 176.944 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.632 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -61.17 -59.92 4.57 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 114.189 -1.369 . . . . 0.0 109.023 179.042 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.6 mp -56.94 -44.9 82.98 Favored 'General case' 0 C--N 1.316 -0.854 0 CA-C-N 114.783 -1.099 . . . . 0.0 109.003 178.678 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.1 -36.77 73.35 Favored 'General case' 0 C--N 1.324 -0.511 0 CA-C-N 115.0 -1.0 . . . . 0.0 109.933 179.126 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.475 HD22 ' HA ' ' A' ' 23' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.322 -0.596 0 CA-C-N 115.586 -0.734 . . . . 0.0 109.413 179.582 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.62 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 39.5 m170 . . . . . 0 CA--C 1.504 -0.815 0 CA-C-O 122.542 1.163 . . . . 0.0 108.142 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 6.7 m170 -38.6 -47.73 1.36 Allowed 'General case' 0 C--N 1.307 -1.258 0 CA-C-N 112.535 -2.121 . . . . 0.0 110.306 178.046 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.541 HD13 HD22 ' A' ' 15' ' ' LEU . 4.4 mm? -84.63 -41.73 16.08 Favored 'General case' 0 C--N 1.307 -1.25 0 CA-C-N 113.694 -1.594 . . . . 0.0 109.02 179.798 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.62 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -52.62 -30.26 30.45 Favored 'General case' 0 C--N 1.318 -0.774 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 178.616 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.59 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -67.64 -54.4 19.99 Favored 'General case' 0 C--N 1.322 -0.626 0 CA-C-N 114.246 -1.343 . . . . 0.0 109.112 178.853 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.59 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -56.86 -34.33 67.7 Favored 'General case' 0 C--N 1.313 -0.98 0 N-CA-C 106.351 -1.722 . . . . 0.0 106.351 177.25 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -69.16 -29.89 67.99 Favored 'General case' 0 C--N 1.308 -1.203 0 CA-C-N 112.931 -1.94 . . . . 0.0 110.105 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.718 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -59.11 -49.79 76.53 Favored 'General case' 0 C--N 1.322 -0.602 0 CA-C-N 115.483 -0.781 . . . . 0.0 110.613 -179.418 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.599 ' N ' HD23 ' A' ' 17' ' ' LEU . 29.6 p80 -73.83 -44.04 56.86 Favored 'General case' 0 CA--C 1.495 -1.135 0 C-N-CA 118.846 -1.142 . . . . 0.0 108.91 179.908 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.542 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.82 -33.22 10.08 Favored 'General case' 0 C--N 1.31 -1.122 0 N-CA-C 107.318 -1.364 . . . . 0.0 107.318 176.714 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.718 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -60.82 -56.63 18.96 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 114.005 -1.452 . . . . 0.0 109.648 179.623 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 61.9 mt -46.23 -49.45 17.16 Favored 'General case' 0 C--N 1.321 -0.662 0 CA-C-N 114.777 -1.101 . . . . 0.0 108.872 179.265 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.8 -44.52 86.36 Favored 'General case' 0 C--N 1.322 -0.609 0 CA-C-N 114.761 -1.109 . . . . 0.0 109.359 178.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.442 HD22 ' HA ' ' A' ' 23' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.537 0 CA-C-N 115.326 -0.852 . . . . 0.0 109.007 179.021 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.426 ' O ' ' N ' ' A' ' 14' ' ' HIS . 6.4 m-70 . . . . . 0 CA--C 1.51 -0.585 0 N-CA-C 107.159 -1.423 . . . . 0.0 107.159 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -44.29 -40.95 5.61 Favored 'General case' 0 C--N 1.315 -0.931 0 CA-C-N 113.205 -1.816 . . . . 0.0 109.806 177.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.496 HD13 ' HA ' ' A' ' 12' ' ' LEU . 4.4 mm? -78.29 -44.82 24.31 Favored 'General case' 0 C--N 1.318 -0.777 0 CA-C-N 114.943 -1.026 . . . . 0.0 108.791 179.467 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.505 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -54.26 -29.86 48.37 Favored 'General case' 0 C--N 1.32 -0.703 0 CA-C-N 114.738 -1.119 . . . . 0.0 108.277 178.306 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.584 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -68.21 -50.12 56.26 Favored 'General case' 0 C--N 1.32 -0.695 0 CA-C-N 114.925 -1.034 . . . . 0.0 109.403 179.099 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.584 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -57.67 -34.28 69.22 Favored 'General case' 0 CA--C 1.495 -1.17 0 N-CA-C 106.291 -1.744 . . . . 0.0 106.291 177.382 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.521 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -70.83 -30.77 67.29 Favored 'General case' 0 C--N 1.303 -1.416 0 CA-C-N 113.032 -1.895 . . . . 0.0 109.474 179.364 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.664 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -56.29 -47.78 77.96 Favored 'General case' 0 C--N 1.32 -0.708 0 CA-C-N 115.44 -0.8 . . . . 0.0 111.09 -179.5 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.664 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 26.2 p80 -79.25 -46.44 17.82 Favored 'General case' 0 CA--C 1.499 -1.003 0 C-N-CA 119.108 -1.037 . . . . 0.0 108.653 179.48 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.515 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -48.88 -34.85 13.45 Favored 'General case' 0 C--N 1.315 -0.914 0 N-CA-C 107.077 -1.453 . . . . 0.0 107.077 176.763 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.521 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -68.09 -57.51 5.98 Favored 'General case' 0 CA--C 1.509 -0.608 0 CA-C-N 114.11 -1.405 . . . . 0.0 108.773 179.001 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -48.88 -47.06 43.36 Favored 'General case' 0 C--N 1.319 -0.726 0 CA-C-N 114.723 -1.126 . . . . 0.0 108.465 178.686 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -60.42 -49.9 75.73 Favored 'General case' 0 C--N 1.324 -0.527 0 CA-C-N 114.931 -1.031 . . . . 0.0 109.129 178.515 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.322 -0.595 0 CA-C-N 115.189 -0.914 . . . . 0.0 110.007 178.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.528 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 2.7 m-70 . . . . . 0 CA--C 1.506 -0.725 0 N-CA-C 107.648 -1.242 . . . . 0.0 107.648 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.5 m-70 -43.65 -42.93 5.51 Favored 'General case' 0 C--N 1.315 -0.915 0 CA-C-N 113.153 -1.839 . . . . 0.0 108.983 177.48 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 46.1 mt -80.71 -48.49 12.49 Favored 'General case' 0 C--N 1.315 -0.895 0 CA-C-N 114.279 -1.328 . . . . 0.0 108.636 179.052 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.528 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -47.55 -31.1 4.07 Favored 'General case' 0 C--N 1.32 -0.704 0 CA-C-N 114.922 -1.036 . . . . 0.0 108.604 178.45 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.659 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -68.53 -56.4 8.47 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 114.708 -1.133 . . . . 0.0 109.251 178.783 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.659 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -56.12 -36.52 68.31 Favored 'General case' 0 CA--C 1.496 -1.116 0 N-CA-C 106.575 -1.639 . . . . 0.0 106.575 177.531 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.461 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -66.51 -31.45 72.19 Favored 'General case' 0 C--N 1.307 -1.275 0 CA-C-N 112.714 -2.039 . . . . 0.0 110.313 -179.701 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.575 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -60.69 -47.15 87.56 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.669 -179.266 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.716 ' CE1' HD13 ' A' ' 19' ' ' LEU . 18.4 p80 -79.01 -43.43 24.34 Favored 'General case' 0 CA--C 1.499 -0.987 0 C-N-CA 118.799 -1.16 . . . . 0.0 109.231 179.305 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.716 HD13 ' CE1' ' A' ' 18' ' ' HIS . 1.6 mp -50.81 -31.19 16.29 Favored 'General case' 0 C--N 1.313 -1.016 0 N-CA-C 107.322 -1.362 . . . . 0.0 107.322 176.486 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.575 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -64.68 -58.89 5.05 Favored 'General case' 0 CA--C 1.509 -0.609 0 CA-C-N 114.123 -1.399 . . . . 0.0 109.748 179.715 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -47.56 -47.91 28.03 Favored 'General case' 0 C--N 1.318 -0.785 0 CA-C-N 115.142 -0.935 . . . . 0.0 109.565 179.707 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.91 -46.17 67.91 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 115.205 -0.907 . . . . 0.0 110.369 179.812 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 46.2 mt . . . . . 0 C--N 1.322 -0.601 0 CA-C-O 121.591 0.71 . . . . 0.0 109.551 179.309 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.589 ' O ' ' N ' ' A' ' 14' ' ' HIS . 27.4 m170 . . . . . 0 CA--C 1.507 -0.706 0 N-CA-C 107.666 -1.235 . . . . 0.0 107.666 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.5 m-70 -45.6 -41.36 9.98 Favored 'General case' 0 C--N 1.311 -1.075 0 CA-C-N 113.135 -1.848 . . . . 0.0 109.597 178.046 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 16' ' ' ALA . 2.0 mm? -82.17 -43.31 17.89 Favored 'General case' 0 CA--C 1.502 -0.891 0 CA-C-N 114.449 -1.251 . . . . 0.0 108.598 179.262 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.486 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -54.54 -30.01 52.59 Favored 'General case' 0 C--N 1.314 -0.935 0 CA-C-N 114.744 -1.116 . . . . 0.0 108.018 178.189 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' HIS . . . . . 0.589 ' N ' ' O ' ' A' ' 10' ' ' HIS . 2.0 t60 -73.14 -51.96 15.97 Favored 'General case' 0 C--N 1.321 -0.653 0 CA-C-N 114.48 -1.236 . . . . 0.0 109.313 179.182 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.588 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -57.21 -37.2 71.86 Favored 'General case' 0 CA--C 1.494 -1.207 0 N-CA-C 106.133 -1.802 . . . . 0.0 106.133 177.209 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.492 ' HA ' ' HB2' ' A' ' 19' ' ' LEU . . . -65.14 -31.91 73.33 Favored 'General case' 0 C--N 1.314 -0.968 0 CA-C-N 112.676 -2.056 . . . . 0.0 109.627 179.568 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.704 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.47 -47.87 82.62 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.704 -0.68 . . . . 0.0 110.686 -179.574 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.786 ' CE1' HD13 ' A' ' 19' ' ' LEU . 20.5 p80 -80.27 -42.85 22.38 Favored 'General case' 0 CA--C 1.499 -0.999 0 C-N-CA 119.183 -1.007 . . . . 0.0 108.637 178.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.786 HD13 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -49.06 -33.53 11.65 Favored 'General case' 0 C--N 1.316 -0.888 0 N-CA-C 107.248 -1.39 . . . . 0.0 107.248 176.416 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.464 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -65.67 -62.09 1.71 Allowed 'General case' 0 CA--C 1.506 -0.719 0 CA-C-N 114.108 -1.406 . . . . 0.0 108.926 179.084 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.426 ' HA ' HD23 ' A' ' 21' ' ' LEU . 74.6 mt -49.78 -49.74 47.37 Favored 'General case' 0 C--N 1.319 -0.752 0 CA-C-N 115.599 -0.728 . . . . 0.0 109.195 178.646 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.78 -37.45 51.48 Favored 'General case' 0 C--N 1.319 -0.73 0 CA-C-N 115.051 -0.977 . . . . 0.0 110.497 179.546 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.323 -0.565 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.481 179.306 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 13.8 pttm . . . . . 0 N--CA 1.487 1.385 0 N-CA-C 108.767 -0.827 . . . . 0.0 108.767 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -78.65 115.2 18.19 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.188 -0.46 . . . . 0.0 109.896 179.609 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -122.55 158.21 30.39 Favored 'General case' 0 C--O 1.234 0.276 0 N-CA-C 110.091 -0.337 . . . . 0.0 110.091 179.924 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 11.2 mt -112.69 -176.26 2.86 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 109.638 -0.504 . . . . 0.0 109.638 179.657 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -80.47 127.12 32.05 Favored 'General case' 0 C--N 1.323 -0.555 0 CA-C-N 116.071 -0.513 . . . . 0.0 109.83 179.346 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -170.8 171.05 6.26 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.651 -179.912 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -96.34 114.09 25.74 Favored 'General case' 0 C--N 1.329 -0.323 0 N-CA-C 109.524 -0.547 . . . . 0.0 109.524 179.088 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.484 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -59.28 -24.36 63.18 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 115.689 -0.687 . . . . 0.0 111.268 -179.027 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -71.35 -67.26 0.53 Allowed 'General case' 0 C--N 1.312 -1.057 0 CA-C-N 115.113 -0.949 . . . . 0.0 110.17 179.913 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.541 ' O ' ' N ' ' A' ' 14' ' ' HIS . 3.1 m-70 -49.85 -40.36 42.1 Favored 'General case' 0 CA--C 1.5 -0.945 0 N-CA-C 107.357 -1.349 . . . . 0.0 107.357 178.875 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.484 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -43.26 -44.64 5.45 Favored 'General case' 0 C--N 1.314 -0.945 0 CA-C-N 113.018 -1.901 . . . . 0.0 110.268 178.4 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.54 -47.73 58.94 Favored 'General case' 0 C--N 1.315 -0.901 0 CA-C-N 114.896 -1.047 . . . . 0.0 109.273 -179.442 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.468 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -60.23 -29.32 68.67 Favored 'General case' 0 C--N 1.315 -0.918 0 CA-C-N 114.691 -1.141 . . . . 0.0 108.766 178.723 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.632 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -70.61 -51.61 27.04 Favored 'General case' 0 C--N 1.318 -0.798 0 CA-C-N 114.731 -1.122 . . . . 0.0 109.945 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.632 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.8 OUTLIER -55.78 -37.28 68.36 Favored 'General case' 0 CA--C 1.492 -1.283 0 N-CA-C 106.015 -1.846 . . . . 0.0 106.015 177.544 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.468 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -66.1 -31.61 72.57 Favored 'General case' 0 C--N 1.311 -1.091 0 CA-C-N 112.972 -1.922 . . . . 0.0 110.059 -179.71 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.649 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -57.94 -50.27 73.95 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 115.469 -0.787 . . . . 0.0 110.857 -179.534 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.646 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 23.5 p80 -78.42 -42.92 28.71 Favored 'General case' 0 CA--C 1.498 -1.039 0 C-N-CA 119.013 -1.075 . . . . 0.0 108.859 179.416 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.58 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.3 OUTLIER -47.51 -33.52 6.42 Favored 'General case' 0 C--N 1.316 -0.882 0 N-CA-C 107.323 -1.362 . . . . 0.0 107.323 177.114 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.437 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -66.54 -63.53 1.05 Allowed 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 114.536 -1.211 . . . . 0.0 109.657 179.718 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.456 ' HA ' HD13 ' A' ' 21' ' ' LEU . 2.6 mm? -53.16 -46.25 68.8 Favored 'General case' 0 C--N 1.318 -0.803 0 CA-C-N 115.56 -0.746 . . . . 0.0 109.615 179.406 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.05 -36.7 68.33 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-N 115.314 -0.857 . . . . 0.0 110.956 -179.829 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 4.5 mp -86.7 -42.88 13.02 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-O 121.29 0.567 . . . . 0.0 110.664 -179.668 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.472 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.0 OUTLIER -72.05 -39.36 69.12 Favored 'General case' 0 C--N 1.315 -0.928 0 CA-C-N 115.219 -0.9 . . . . 0.0 112.062 -178.777 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.425 ' NZ ' ' O ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -77.19 114.4 15.96 Favored 'General case' 0 C--N 1.32 -0.698 0 C-N-CA 120.67 -0.412 . . . . 0.0 111.082 -178.652 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.425 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.216 -0.678 0 CA-C-O 117.823 -1.084 . . . . 0.0 109.637 179.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.656 ' O ' ' N ' ' A' ' 3' ' ' ALA . 0.5 OUTLIER . . . . . 0 N--CA 1.486 1.369 0 N-CA-C 109.059 -0.719 . . . . 0.0 109.059 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.534 ' HG3' ' N ' ' A' ' 3' ' ' ALA . 8.7 pttm 53.74 -44.77 0.02 OUTLIER 'General case' 0 N--CA 1.471 0.615 0 C-N-CA 123.746 0.819 . . . . 0.0 112.915 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.656 ' N ' ' O ' ' A' ' 1' ' ' LYS . . . -65.22 164.97 12.28 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-O 120.911 0.386 . . . . 0.0 110.333 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 3.9 tt -82.19 145.27 30.16 Favored 'General case' 0 C--N 1.324 -0.509 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.014 179.772 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 8.8 mt -115.5 168.41 10.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.232 179.375 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -117.2 -176.54 3.02 Favored 'General case' 0 C--N 1.325 -0.481 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.02 179.509 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.453 HD13 ' HA ' ' A' ' 7' ' ' LEU . 4.5 mm? -78.99 -172.21 2.98 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 116.299 -0.41 . . . . 0.0 110.129 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.447 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -135.76 -30.21 1.0 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 121.086 0.469 . . . . 0.0 111.485 -179.43 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.453 ' O ' ' N ' ' A' ' 12' ' ' LEU . 1.1 mm? -85.76 -58.29 2.71 Favored 'General case' 0 C--N 1.315 -0.917 0 CA-C-O 121.31 0.576 . . . . 0.0 110.945 -179.452 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.45 ' O ' ' N ' ' A' ' 14' ' ' HIS . 17.2 m170 -39.88 -36.36 0.44 Allowed 'General case' 0 C--N 1.317 -0.815 0 CA-C-O 122.458 1.123 . . . . 0.0 108.224 179.554 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.447 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.2 m-70 -43.08 -40.38 3.13 Favored 'General case' 0 C--N 1.314 -0.976 0 CA-C-N 113.01 -1.905 . . . . 0.0 110.774 178.429 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.483 ' HA ' HD22 ' A' ' 15' ' ' LEU . 6.5 mp -81.04 -44.17 18.45 Favored 'General case' 0 C--N 1.318 -0.792 0 CA-C-N 114.984 -1.007 . . . . 0.0 108.529 179.174 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.575 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -52.37 -31.16 32.4 Favored 'General case' 0 C--N 1.323 -0.572 0 N-CA-C 107.733 -1.21 . . . . 0.0 107.733 178.03 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.516 ' O ' ' HB3' ' A' ' 17' ' ' LEU . 3.1 t60 -68.61 -50.82 48.5 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 114.322 -1.308 . . . . 0.0 109.065 178.53 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.574 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -56.87 -34.66 68.05 Favored 'General case' 0 CA--C 1.498 -1.056 0 N-CA-C 106.301 -1.74 . . . . 0.0 106.301 177.138 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.575 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -68.63 -31.61 70.89 Favored 'General case' 0 C--N 1.308 -1.198 0 CA-C-N 113.059 -1.882 . . . . 0.0 109.838 179.474 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.559 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -58.46 -49.57 76.86 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 115.693 -0.685 . . . . 0.0 110.962 -179.529 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.588 ' CE1' HD22 ' A' ' 19' ' ' LEU . 25.9 p80 -76.04 -42.8 46.58 Favored 'General case' 0 CA--C 1.5 -0.957 0 C-N-CA 119.057 -1.057 . . . . 0.0 108.814 179.573 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.588 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.32 -33.69 9.31 Favored 'General case' 0 C--N 1.315 -0.891 0 N-CA-C 107.074 -1.454 . . . . 0.0 107.074 176.854 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.559 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -70.48 -55.3 9.29 Favored 'General case' 0 CA--C 1.511 -0.542 0 CA-C-N 113.702 -1.59 . . . . 0.0 109.099 179.093 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.5 ' HA ' HD13 ' A' ' 21' ' ' LEU . 1.1 mm? -46.11 -52.06 12.82 Favored 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 114.817 -1.083 . . . . 0.0 108.651 178.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -58.78 -38.7 79.11 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 115.174 -0.921 . . . . 0.0 109.627 179.098 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.2 tp -64.17 -48.01 77.63 Favored 'General case' 0 C--N 1.322 -0.622 0 N-CA-C 108.804 -0.813 . . . . 0.0 108.804 178.611 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -64.8 -50.98 64.59 Favored 'General case' 0 C--N 1.32 -0.675 0 CA-C-N 114.646 -1.161 . . . . 0.0 109.888 179.077 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.495 ' NZ ' ' O ' ' A' ' 26' ' ' ALA . 3.7 tttm -164.44 128.63 2.6 Favored 'General case' 0 C--N 1.319 -0.744 0 CA-C-N 115.291 -0.868 . . . . 0.0 109.769 179.69 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.495 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.806 0 CA-C-O 117.853 -1.07 . . . . 0.0 109.992 179.762 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 7.7 mttp . . . . . 0 N--CA 1.486 1.359 0 N-CA-C 108.767 -0.827 . . . . 0.0 108.767 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 30.7 mtmm -88.76 -123.15 0.05 Allowed 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 116.111 -0.495 . . . . 0.0 109.875 179.399 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 46.95 30.71 1.3 Allowed 'General case' 0 C--O 1.237 0.395 0 CA-C-O 120.895 0.379 . . . . 0.0 111.277 179.448 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -88.07 176.1 7.45 Favored 'General case' 0 C--N 1.325 -0.492 0 C-N-CA 120.554 -0.458 . . . . 0.0 109.786 179.168 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.3 tp -112.35 129.09 56.42 Favored 'General case' 0 C--N 1.322 -0.601 0 CA-C-O 120.972 0.415 . . . . 0.0 109.981 179.544 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.5 ' O ' ' NE2' ' A' ' 11' ' ' HIS . . . -163.08 -164.28 0.95 Allowed 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 115.479 -0.782 . . . . 0.0 109.472 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 50.34 -159.62 0.08 Allowed 'General case' 0 C--N 1.329 -0.307 0 N-CA-C 109.664 -0.495 . . . . 0.0 109.664 179.899 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -161.82 -34.66 0.04 OUTLIER 'General case' 0 N--CA 1.465 0.281 0 C-N-CA 120.79 -0.364 . . . . 0.0 111.66 179.511 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.475 ' O ' ' N ' ' A' ' 12' ' ' LEU . 0.9 OUTLIER -95.37 -47.17 6.4 Favored 'General case' 0 C--N 1.32 -0.705 0 CA-C-O 121.064 0.459 . . . . 0.0 110.672 -179.173 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.439 ' C ' ' O ' ' A' ' 9' ' ' LEU . 12.5 m-70 -42.15 -36.11 1.1 Allowed 'General case' 0 C--N 1.32 -0.693 0 N-CA-C 107.312 -1.366 . . . . 0.0 107.312 179.116 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.5 ' NE2' ' O ' ' A' ' 6' ' ' ALA . 10.0 m-70 -40.26 -44.97 1.99 Allowed 'General case' 0 C--N 1.314 -0.951 0 CA-C-N 112.7 -2.045 . . . . 0.0 110.512 177.581 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.475 ' N ' ' O ' ' A' ' 9' ' ' LEU . 0.8 OUTLIER -73.79 -41.71 62.01 Favored 'General case' 0 C--N 1.314 -0.948 0 CA-C-N 113.897 -1.501 . . . . 0.0 109.253 -179.62 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.433 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -50.84 -30.69 15.06 Favored 'General case' 0 C--N 1.319 -0.758 0 CA-C-N 114.843 -1.071 . . . . 0.0 108.953 179.243 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.657 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -74.21 -51.77 14.44 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 114.883 -1.053 . . . . 0.0 109.334 179.228 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.657 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -55.69 -38.05 69.16 Favored 'General case' 0 CA--C 1.496 -1.096 0 N-CA-C 106.39 -1.707 . . . . 0.0 106.39 177.136 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.455 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -61.5 -32.58 72.61 Favored 'General case' 0 C--N 1.315 -0.928 0 CA-C-N 112.968 -1.924 . . . . 0.0 110.373 -179.482 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.633 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -59.72 -48.65 80.84 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.245 -179.926 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.63 ' CE1' HD13 ' A' ' 19' ' ' LEU . 24.0 p80 -80.91 -42.13 21.89 Favored 'General case' 0 CA--C 1.498 -1.033 0 C-N-CA 118.549 -1.26 . . . . 0.0 109.476 179.335 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.63 HD13 ' CE1' ' A' ' 18' ' ' HIS . 2.6 mp -52.18 -32.17 34.88 Favored 'General case' 0 C--N 1.31 -1.126 0 N-CA-C 107.512 -1.292 . . . . 0.0 107.512 176.592 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.455 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -61.59 -60.5 3.59 Favored 'General case' 0 CA--C 1.508 -0.654 0 CA-C-N 114.547 -1.206 . . . . 0.0 108.642 179.695 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.566 ' O ' ' N ' ' A' ' 25' ' ' LYS . 69.5 mt -53.5 -46.4 70.04 Favored 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 114.394 -1.276 . . . . 0.0 109.003 178.581 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.97 -44.93 74.86 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-N 114.653 -1.158 . . . . 0.0 110.314 179.456 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.488 HD23 ' O ' ' A' ' 19' ' ' LEU . 1.9 mm? -70.4 -45.72 65.42 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-O 121.291 0.567 . . . . 0.0 110.05 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -72.61 -18.54 61.59 Favored 'General case' 0 C--N 1.32 -0.709 0 CA-C-N 115.507 -0.769 . . . . 0.0 110.585 -179.752 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.625 ' HZ3' ' C ' ' A' ' 26' ' ' ALA . 1.9 tptp 57.91 72.9 0.49 Allowed 'General case' 0 C--N 1.324 -0.529 0 CA-C-O 121.499 0.666 . . . . 0.0 109.388 -178.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.625 ' C ' ' HZ3' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.211 -0.956 0 CA-C-O 117.952 -1.023 . . . . 0.0 110.652 -179.549 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.451 0 N-CA-C 109.043 -0.725 . . . . 0.0 109.043 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 12.5 mtpp -124.48 -178.88 4.26 Favored 'General case' 0 C--O 1.234 0.283 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.02 179.719 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 47.62 72.65 0.24 Allowed 'General case' 0 C--O 1.238 0.465 0 CA-C-O 121.037 0.446 . . . . 0.0 110.747 179.687 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.7 pp -153.13 -30.47 0.13 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.034 -0.53 . . . . 0.0 110.778 179.656 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -80.07 -166.71 1.08 Allowed 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.211 -0.449 . . . . 0.0 110.557 -179.697 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . 66.79 177.05 0.23 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.83 -0.623 . . . . 0.0 111.267 179.629 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.422 HD12 ' H ' ' A' ' 10' ' ' HIS . 0.3 OUTLIER -128.61 86.83 2.5 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.025 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.509 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -71.35 -15.67 62.4 Favored 'General case' 0 C--N 1.322 -0.588 0 CA-C-O 121.301 0.572 . . . . 0.0 111.126 -179.607 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.548 ' O ' ' N ' ' A' ' 12' ' ' LEU . 3.9 mt -76.15 -66.44 0.79 Allowed 'General case' 0 C--N 1.31 -1.127 0 CA-C-N 115.076 -0.966 . . . . 0.0 111.643 -179.066 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.44 ' C ' ' O ' ' A' ' 9' ' ' LEU . 2.3 m170 -35.4 -42.48 0.21 Allowed 'General case' 0 CA--C 1.51 -0.577 0 CA-C-O 122.224 1.011 . . . . 0.0 108.836 -179.631 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.509 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.5 OUTLIER -40.71 -45.81 2.48 Favored 'General case' 0 C--N 1.314 -0.958 0 CA-C-N 112.888 -1.96 . . . . 0.0 110.475 177.955 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.548 ' N ' ' O ' ' A' ' 9' ' ' LEU . 3.7 mm? -76.21 -45.81 31.32 Favored 'General case' 0 C--N 1.31 -1.135 0 CA-C-N 114.029 -1.441 . . . . 0.0 109.485 179.903 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . -54.71 -34.4 62.35 Favored 'General case' 0 C--N 1.318 -0.791 0 CA-C-N 115.075 -0.966 . . . . 0.0 110.659 -179.661 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.63 ' CG ' ' N ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -69.2 -55.11 11.58 Favored 'General case' 0 C--N 1.318 -0.788 0 CA-C-O 121.991 0.9 . . . . 0.0 109.787 179.659 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.876 HD12 ' NE2' ' A' ' 18' ' ' HIS . 12.7 tp -58.07 -39.23 77.98 Favored 'General case' 0 C--N 1.306 -1.311 0 N-CA-C 107.115 -1.439 . . . . 0.0 107.115 178.656 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -67.39 -32.76 73.88 Favored 'General case' 0 C--N 1.3 -1.58 0 CA-C-N 112.555 -2.112 . . . . 0.0 110.351 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.613 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -57.02 -50.29 73.17 Favored 'General case' 0 C--N 1.319 -0.739 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.809 -179.372 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.876 ' NE2' HD12 ' A' ' 15' ' ' LEU . 27.5 p80 -78.41 -40.49 35.78 Favored 'General case' 0 CA--C 1.498 -1.057 0 C-N-CA 118.697 -1.201 . . . . 0.0 109.024 179.836 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.652 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -49.54 -33.57 15.16 Favored 'General case' 0 C--N 1.315 -0.929 0 N-CA-C 107.039 -1.467 . . . . 0.0 107.039 176.818 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -61.39 -57.43 12.28 Favored 'General case' 0 CA--C 1.509 -0.61 0 CA-C-N 113.921 -1.491 . . . . 0.0 108.496 178.702 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.415 ' O ' ' N ' ' A' ' 25' ' ' LYS . 9.1 mp -52.28 -43.46 64.44 Favored 'General case' 0 C--N 1.315 -0.903 0 CA-C-N 114.695 -1.139 . . . . 0.0 108.772 178.484 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.479 ' HB3' ' O ' ' A' ' 19' ' ' LEU . . . -52.28 -41.07 62.56 Favored 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 115.013 -0.994 . . . . 0.0 110.902 179.815 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 5.1 mp -61.13 -48.91 79.46 Favored 'General case' 0 C--N 1.325 -0.499 0 CA-C-O 121.615 0.722 . . . . 0.0 109.247 179.751 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -86.36 -88.69 0.12 Allowed 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 114.824 -1.08 . . . . 0.0 110.023 179.18 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.593 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -132.6 135.61 46.01 Favored 'General case' 0 C--N 1.322 -0.595 0 CA-C-N 115.734 -0.666 . . . . 0.0 109.467 178.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.793 0 CA-C-O 118.145 -0.931 . . . . 0.0 109.637 179.755 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.0 mttp . . . . . 0 N--CA 1.49 1.536 0 N-CA-C 108.509 -0.923 . . . . 0.0 108.509 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.36 -166.4 1.58 Allowed 'General case' 0 C--N 1.326 -0.428 0 N-CA-C 109.465 -0.569 . . . . 0.0 109.465 179.387 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -99.21 -169.01 1.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 109.061 -0.718 . . . . 0.0 109.061 178.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 10.2 mp -85.96 171.42 11.46 Favored 'General case' 0 C--N 1.323 -0.568 0 N-CA-C 109.26 -0.645 . . . . 0.0 109.26 179.054 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.42 ' O ' ' N ' ' A' ' 7' ' ' LEU . 0.7 OUTLIER -58.81 142.25 50.85 Favored 'General case' 0 C--N 1.326 -0.451 0 N-CA-C 107.954 -1.128 . . . . 0.0 107.954 178.604 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.493 ' O ' ' HB2' ' A' ' 7' ' ' LEU . . . 55.84 -94.0 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.349 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 -177.853 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.542 HD12 ' HG ' ' A' ' 9' ' ' LEU . 0.1 OUTLIER 165.0 140.21 0.01 OUTLIER 'General case' 0 N--CA 1.466 0.339 0 O-C-N 123.522 0.514 . . . . 0.0 110.087 177.902 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.52 ' H ' HD13 ' A' ' 7' ' ' LEU . . . -49.29 -26.03 2.76 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-O 121.093 0.473 . . . . 0.0 109.829 179.129 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.542 ' HG ' HD12 ' A' ' 7' ' ' LEU . 7.8 mt -81.77 -50.64 9.01 Favored 'General case' 0 C--N 1.32 -0.698 0 CA-C-N 115.41 -0.813 . . . . 0.0 110.282 179.609 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.587 ' O ' ' N ' ' A' ' 14' ' ' HIS . 2.0 m-70 -33.98 -40.85 0.09 Allowed 'General case' 0 CA--C 1.507 -0.685 0 CA-C-N 114.858 -1.064 . . . . 0.0 108.266 179.845 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.514 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 2.1 m-70 -36.87 -48.47 0.75 Allowed 'General case' 0 C--N 1.315 -0.931 0 CA-C-N 113.141 -1.845 . . . . 0.0 110.217 177.773 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.541 ' N ' ' O ' ' A' ' 9' ' ' LEU . 4.3 mm? -83.41 -45.8 13.26 Favored 'General case' 0 C--N 1.311 -1.101 0 CA-C-N 113.718 -1.583 . . . . 0.0 109.052 -179.79 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.575 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -50.34 -29.42 9.84 Favored 'General case' 0 C--N 1.319 -0.718 0 N-CA-C 108.394 -0.965 . . . . 0.0 108.394 178.652 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.687 ' CD2' HD13 ' A' ' 15' ' ' LEU . 5.1 t60 -69.63 -54.95 11.5 Favored 'General case' 0 C--N 1.322 -0.62 0 CA-C-N 114.449 -1.251 . . . . 0.0 109.009 179.035 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.687 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.26 -35.83 70.23 Favored 'General case' 0 CA--C 1.498 -1.029 0 N-CA-C 106.443 -1.688 . . . . 0.0 106.443 177.09 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.458 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -66.43 -31.27 71.93 Favored 'General case' 0 C--N 1.311 -1.074 0 CA-C-N 113.022 -1.899 . . . . 0.0 110.104 179.862 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.725 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -59.21 -51.74 68.67 Favored 'General case' 0 CA--C 1.51 -0.596 0 CA-C-N 115.523 -0.762 . . . . 0.0 110.294 -179.557 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.626 ' CE1' HD22 ' A' ' 19' ' ' LEU . 26.0 p80 -74.84 -41.31 60.12 Favored 'General case' 0 CA--C 1.498 -1.052 0 C-N-CA 118.751 -1.18 . . . . 0.0 108.443 179.591 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.626 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -49.08 -32.89 10.51 Favored 'General case' 0 C--N 1.318 -0.801 0 N-CA-C 106.787 -1.56 . . . . 0.0 106.787 176.966 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.725 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -61.57 -59.65 4.9 Favored 'General case' 0 C--N 1.321 -0.643 0 CA-C-N 113.721 -1.581 . . . . 0.0 108.855 178.909 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 10.1 mp -48.86 -45.87 41.52 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-N 115.225 -0.898 . . . . 0.0 108.8 178.7 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.48 -41.0 98.49 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.233 -0.894 . . . . 0.0 109.059 178.635 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.432 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -61.34 -45.87 92.62 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-N 115.446 -0.797 . . . . 0.0 109.209 178.957 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.487 ' O ' ' HB2' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -56.65 -33.62 66.53 Favored 'General case' 0 C--N 1.323 -0.564 0 CA-C-N 115.186 -0.915 . . . . 0.0 109.351 179.514 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.487 ' HB2' ' O ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER 167.98 136.98 0.02 OUTLIER 'General case' 0 C--O 1.234 0.248 0 CA-C-N 115.168 -0.924 . . . . 0.0 109.957 179.318 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.476 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.216 -0.685 0 CA-C-O 118.009 -0.996 . . . . 0.0 109.645 179.273 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.465 0 N-CA-C 109.649 -0.5 . . . . 0.0 109.649 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.0 tmtp? -143.08 132.92 24.0 Favored 'General case' 0 C--N 1.324 -0.504 0 N-CA-C 109.46 -0.57 . . . . 0.0 109.46 179.907 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -83.55 149.58 26.5 Favored 'General case' 0 C--N 1.33 -0.265 0 N-CA-C 109.946 -0.391 . . . . 0.0 109.946 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -99.75 -69.88 0.75 Allowed 'General case' 0 C--N 1.33 -0.243 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 179.22 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -102.53 112.46 25.21 Favored 'General case' 0 C--O 1.234 0.254 0 N-CA-C 109.187 -0.671 . . . . 0.0 109.187 178.853 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -137.12 -150.8 0.37 Allowed 'General case' 0 C--N 1.324 -0.501 0 CA-C-O 120.753 0.311 . . . . 0.0 110.407 -179.413 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.552 ' HB3' ' CD2' ' A' ' 10' ' ' HIS . 2.0 mm? -76.69 105.57 7.83 Favored 'General case' 0 C--N 1.327 -0.388 0 N-CA-C 109.426 -0.583 . . . . 0.0 109.426 179.397 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.528 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -109.52 -20.48 12.86 Favored 'General case' 0 N--CA 1.468 0.435 0 CA-C-O 121.107 0.479 . . . . 0.0 111.367 -178.891 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.423 ' C ' ' N ' ' A' ' 11' ' ' HIS . 8.7 mp -84.33 -56.97 3.36 Favored 'General case' 0 C--N 1.313 -1.003 0 CA-C-N 115.616 -0.72 . . . . 0.0 111.281 -179.239 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.552 ' CD2' ' HB3' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -44.67 -31.72 1.26 Allowed 'General case' 0 C--N 1.319 -0.756 0 CA-C-O 122.533 1.158 . . . . 0.0 108.281 -179.924 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.533 ' O ' HD22 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -44.46 -32.75 1.47 Allowed 'General case' 0 N--CA 1.44 -0.974 0 CA-C-N 113.204 -1.817 . . . . 0.0 109.243 177.659 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.402 ' N ' ' O ' ' A' ' 9' ' ' LEU . 7.1 mp -83.59 -43.11 16.01 Favored 'General case' 0 CA--C 1.505 -0.772 0 CA-C-N 114.239 -1.346 . . . . 0.0 108.089 179.268 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.474 ' N ' ' O ' ' A' ' 10' ' ' HIS . . . -54.74 -30.88 57.52 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-N 114.316 -1.311 . . . . 0.0 107.615 177.666 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.645 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -67.38 -51.34 53.21 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 114.507 -1.224 . . . . 0.0 109.174 178.69 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.645 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.0 -33.45 70.73 Favored 'General case' 0 CA--C 1.496 -1.133 0 N-CA-C 106.53 -1.656 . . . . 0.0 106.53 177.844 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.47 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -70.45 -29.16 65.66 Favored 'General case' 0 C--N 1.302 -1.466 0 CA-C-N 113.137 -1.847 . . . . 0.0 109.496 179.399 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.757 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -60.24 -51.46 69.47 Favored 'General case' 0 C--N 1.322 -0.63 0 CA-C-N 115.248 -0.887 . . . . 0.0 110.981 -179.458 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.617 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 31.5 p80 -73.2 -41.97 63.2 Favored 'General case' 0 CA--C 1.498 -1.049 0 C-N-CA 119.467 -0.893 . . . . 0.0 108.692 179.795 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.516 HD13 ' HA ' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -50.17 -32.8 17.13 Favored 'General case' 0 C--N 1.315 -0.925 0 N-CA-C 107.164 -1.421 . . . . 0.0 107.164 177.09 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.704 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -63.01 -59.95 4.12 Favored 'General case' 0 CA--C 1.509 -0.612 0 CA-C-N 114.092 -1.413 . . . . 0.0 108.482 178.653 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.4 ' H ' ' HG ' ' A' ' 21' ' ' LEU . 64.1 mt -48.8 -47.62 42.01 Favored 'General case' 0 C--N 1.322 -0.61 0 CA-C-N 114.713 -1.13 . . . . 0.0 108.686 178.329 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.55 -53.3 48.11 Favored 'General case' 0 C--N 1.324 -0.519 0 CA-C-N 114.61 -1.177 . . . . 0.0 109.06 179.091 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 23' ' ' LEU . 1.3 mm? -61.68 -48.03 82.65 Favored 'General case' 0 C--N 1.321 -0.673 0 CA-C-N 115.474 -0.785 . . . . 0.0 109.862 179.19 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.491 ' NZ ' ' OXT' ' A' ' 26' ' ' ALA . 0.5 OUTLIER -59.06 -28.39 66.42 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.358 -0.837 . . . . 0.0 110.484 -179.744 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp 59.93 -103.32 0.16 Allowed 'General case' 0 C--N 1.324 -0.506 0 CA-C-N 115.962 -0.563 . . . . 0.0 111.206 -179.866 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.491 ' OXT' ' NZ ' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.866 0 CA-C-O 118.114 -0.946 . . . . 0.0 110.688 -179.717 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 30.6 mttm . . . . . 0 N--CA 1.482 1.128 0 N-CA-C 108.459 -0.941 . . . . 0.0 108.459 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 16.2 mtmm 62.08 171.01 0.13 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.581 179.867 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -78.28 94.68 4.85 Favored 'General case' 0 C--O 1.236 0.374 0 N-CA-C 108.936 -0.765 . . . . 0.0 108.936 179.05 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 68.4 mt -63.51 -159.71 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 116.108 -0.496 . . . . 0.0 109.89 -179.419 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 70.55 167.01 0.3 Allowed 'General case' 0 C--N 1.322 -0.599 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 -179.353 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -143.52 -156.58 0.7 Allowed 'General case' 0 C--N 1.323 -0.559 0 N-CA-C 110.172 -0.307 . . . . 0.0 110.172 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.454 ' HA ' HD23 ' A' ' 7' ' ' LEU . 0.5 OUTLIER -77.86 136.66 38.1 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 109.476 -0.564 . . . . 0.0 109.476 179.326 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.533 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . 179.05 -31.08 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.323 0.582 . . . . 0.0 110.655 -179.923 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.1 tt -76.38 -62.44 1.62 Allowed 'General case' 0 C--N 1.312 -1.041 0 CA-C-N 115.377 -0.828 . . . . 0.0 110.247 179.515 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.442 ' O ' ' N ' ' A' ' 14' ' ' HIS . 72.0 m-70 -52.9 -38.66 61.98 Favored 'General case' 0 CA--C 1.505 -0.779 0 N-CA-C 107.188 -1.412 . . . . 0.0 107.188 179.109 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.533 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.8 OUTLIER -40.65 -41.84 1.59 Allowed 'General case' 0 C--N 1.314 -0.947 0 CA-C-N 112.925 -1.943 . . . . 0.0 109.699 177.658 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 16' ' ' ALA . 21.8 mt -78.81 -48.41 14.82 Favored 'General case' 0 C--N 1.319 -0.759 0 CA-C-N 114.577 -1.192 . . . . 0.0 108.949 179.828 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.494 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -50.45 -32.31 17.55 Favored 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.787 -1.097 . . . . 0.0 108.245 178.315 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.618 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.1 OUTLIER -69.02 -51.63 37.15 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 114.22 -1.354 . . . . 0.0 109.219 179.12 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.618 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.87 -35.66 71.29 Favored 'General case' 0 CA--C 1.5 -0.974 0 N-CA-C 106.245 -1.761 . . . . 0.0 106.245 177.244 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.494 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -67.11 -33.16 74.88 Favored 'General case' 0 C--N 1.311 -1.083 0 CA-C-N 113.092 -1.867 . . . . 0.0 109.924 -179.794 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.524 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -58.58 -50.64 73.07 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.483 -0.78 . . . . 0.0 110.564 -179.621 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.671 ' CE1' HD22 ' A' ' 19' ' ' LEU . 17.5 p80 -76.2 -41.17 50.33 Favored 'General case' 0 CA--C 1.497 -1.064 0 C-N-CA 118.74 -1.184 . . . . 0.0 109.093 179.769 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.671 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.8 OUTLIER -50.56 -32.77 19.5 Favored 'General case' 0 C--N 1.315 -0.933 0 N-CA-C 107.305 -1.369 . . . . 0.0 107.305 176.539 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.524 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -69.44 -60.0 2.62 Favored 'General case' 0 C--N 1.322 -0.593 0 CA-C-N 113.959 -1.473 . . . . 0.0 109.147 179.599 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.455 HD13 ' HA ' ' A' ' 21' ' ' LEU . 4.0 mm? -48.85 -43.21 38.55 Favored 'General case' 0 C--N 1.321 -0.663 0 CA-C-N 114.817 -1.083 . . . . 0.0 109.094 179.089 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -50.84 -48.44 59.93 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.203 -0.908 . . . . 0.0 109.284 179.125 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -68.26 -50.75 51.71 Favored 'General case' 0 C--N 1.322 -0.623 0 CA-C-N 115.065 -0.971 . . . . 0.0 108.784 178.807 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.421 ' NZ ' ' O ' ' A' ' 26' ' ' ALA . 0.2 OUTLIER -52.23 -36.39 52.18 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 114.775 -1.102 . . . . 0.0 109.958 179.717 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 21' ' ' LEU . 0.1 OUTLIER 49.67 -93.14 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 CA-C-N 115.614 -0.721 . . . . 0.0 110.796 179.582 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.421 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.857 0 CA-C-O 118.251 -0.881 . . . . 0.0 110.074 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 26.7 tttp . . . . . 0 N--CA 1.49 1.526 0 N-CA-C 109.542 -0.54 . . . . 0.0 109.542 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.76 139.11 33.78 Favored 'General case' 0 C--N 1.328 -0.335 0 N-CA-C 110.124 -0.324 . . . . 0.0 110.124 -179.438 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 63.35 120.98 0.02 OUTLIER 'General case' 0 N--CA 1.464 0.26 0 O-C-N 123.745 0.653 . . . . 0.0 110.724 179.863 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.445 ' C ' HD12 ' A' ' 4' ' ' LEU . 3.5 pp -65.33 -178.26 0.48 Allowed 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 109.734 -0.469 . . . . 0.0 109.734 179.524 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.927 HD23 HD12 ' A' ' 9' ' ' LEU . 2.4 tp -92.84 123.14 35.9 Favored 'General case' 0 C--N 1.32 -0.689 0 C-N-CA 120.043 -0.663 . . . . 0.0 111.39 -179.627 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -133.86 -70.12 0.53 Allowed 'General case' 0 C--N 1.325 -0.496 0 CA-C-N 114.899 -1.046 . . . . 0.0 108.596 178.836 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.661 ' C ' ' H ' ' A' ' 9' ' ' LEU . 2.8 pp -75.77 179.41 5.47 Favored 'General case' 0 C--N 1.327 -0.388 0 N-CA-C 107.866 -1.161 . . . . 0.0 107.866 177.753 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.549 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . 69.98 -30.58 0.2 Allowed 'General case' 0 C--N 1.323 -0.548 0 CA-C-O 121.496 0.665 . . . . 0.0 109.593 -178.563 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.927 HD12 HD23 ' A' ' 5' ' ' LEU . 1.6 tt -92.84 -60.89 1.7 Allowed 'General case' 0 C--N 1.314 -0.973 0 CA-C-N 114.706 -1.133 . . . . 0.0 108.274 178.396 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.515 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.9 m-70 -55.78 -35.33 66.15 Favored 'General case' 0 CA--C 1.505 -0.778 0 N-CA-C 106.238 -1.764 . . . . 0.0 106.238 177.66 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.549 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 1.1 m170 -43.71 -39.27 3.57 Favored 'General case' 0 N--CA 1.442 -0.869 0 CA-C-N 112.651 -2.068 . . . . 0.0 110.183 177.87 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 13.0 mt -80.86 -46.29 15.51 Favored 'General case' 0 C--N 1.316 -0.889 0 CA-C-N 114.781 -1.1 . . . . 0.0 108.643 179.759 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.551 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -53.16 -33.27 51.81 Favored 'General case' 0 C--N 1.316 -0.862 0 CA-C-N 114.507 -1.224 . . . . 0.0 107.946 178.481 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.574 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -66.15 -51.1 61.08 Favored 'General case' 0 C--N 1.321 -0.658 0 CA-C-N 114.24 -1.345 . . . . 0.0 109.395 178.9 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.615 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -58.05 -36.03 72.19 Favored 'General case' 0 CA--C 1.492 -1.282 0 N-CA-C 106.504 -1.665 . . . . 0.0 106.504 177.775 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.551 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -67.47 -30.8 70.6 Favored 'General case' 0 C--N 1.311 -1.066 0 CA-C-N 112.714 -2.039 . . . . 0.0 109.594 179.744 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.634 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.2 -49.47 77.51 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.754 -179.583 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.728 ' CE1' HD13 ' A' ' 19' ' ' LEU . 19.6 p80 -76.08 -42.18 48.2 Favored 'General case' 0 CA--C 1.499 -1.013 0 C-N-CA 119.07 -1.052 . . . . 0.0 108.774 179.096 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.728 HD13 ' CE1' ' A' ' 18' ' ' HIS . 1.0 OUTLIER -51.33 -32.04 23.99 Favored 'General case' 0 C--N 1.311 -1.094 0 N-CA-C 107.071 -1.455 . . . . 0.0 107.071 176.211 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.532 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -73.61 -60.2 2.36 Favored 'General case' 0 CA--C 1.509 -0.612 0 CA-C-N 113.82 -1.537 . . . . 0.0 109.521 179.161 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.565 ' O ' ' N ' ' A' ' 25' ' ' LYS . 1.7 mm? -51.31 -43.52 61.7 Favored 'General case' 0 C--N 1.32 -0.685 0 CA-C-N 115.057 -0.974 . . . . 0.0 109.467 179.243 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.7 -40.03 78.56 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-N 115.399 -0.819 . . . . 0.0 109.773 179.375 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 28.4 mt -74.4 -55.69 5.7 Favored 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 115.265 -0.88 . . . . 0.0 109.26 179.013 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.53 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.0 OUTLIER -56.24 -38.0 70.51 Favored 'General case' 0 C--N 1.318 -0.765 0 CA-C-N 114.997 -1.001 . . . . 0.0 109.85 179.527 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.565 ' N ' ' O ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER 87.76 108.24 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 CA-C-N 115.109 -0.951 . . . . 0.0 109.154 -178.574 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.505 ' HB2' HD12 ' A' ' 21' ' ' LEU . . . . . . . . 0 C--O 1.21 -0.98 0 CA-C-O 118.591 -0.719 . . . . 0.0 109.443 -179.802 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.487 1.417 0 N-CA-C 108.912 -0.773 . . . . 0.0 108.912 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.19 134.38 34.32 Favored 'General case' 0 C--O 1.237 0.423 0 CA-C-N 116.281 -0.418 . . . . 0.0 110.353 -179.56 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -84.62 147.21 27.09 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 116.167 -0.47 . . . . 0.0 109.756 179.522 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.48 ' O ' ' N ' ' A' ' 6' ' ' ALA . 88.2 mt -67.21 -81.6 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 109.49 -0.559 . . . . 0.0 109.49 179.617 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.478 ' O ' ' N ' ' A' ' 7' ' ' LEU . 7.3 mp 28.33 -89.08 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 115.425 -0.807 . . . . 0.0 112.063 179.229 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.48 ' N ' ' O ' ' A' ' 4' ' ' LEU . . . 66.17 -53.69 0.4 Allowed 'General case' 0 C--O 1.234 0.284 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.483 -179.507 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.478 ' N ' ' O ' ' A' ' 5' ' ' LEU . 4.3 mm? -70.79 64.12 0.3 Allowed 'General case' 0 C--N 1.325 -0.458 0 CA-C-O 121.466 0.651 . . . . 0.0 109.774 179.632 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.485 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -115.99 -22.76 8.85 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 114.945 -1.025 . . . . 0.0 109.782 -179.87 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.538 ' O ' ' N ' ' A' ' 12' ' ' LEU . 4.7 mt -92.24 -52.88 4.47 Favored 'General case' 0 C--N 1.32 -0.696 0 CA-C-N 115.105 -0.952 . . . . 0.0 110.238 -179.522 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.474 ' O ' ' N ' ' A' ' 14' ' ' HIS . 8.4 m-70 -41.39 -33.72 0.44 Allowed 'General case' 0 C--N 1.321 -0.649 0 N-CA-C 107.324 -1.361 . . . . 0.0 107.324 178.472 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.485 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -40.33 -45.32 2.11 Favored 'General case' 0 C--N 1.317 -0.834 0 CA-C-N 113.18 -1.827 . . . . 0.0 109.396 177.269 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.538 ' N ' ' O ' ' A' ' 9' ' ' LEU . 18.5 mt -67.51 -49.3 64.06 Favored 'General case' 0 C--N 1.313 -0.98 0 CA-C-N 113.795 -1.548 . . . . 0.0 108.292 179.574 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.475 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -55.65 -30.38 60.89 Favored 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.211 -1.359 . . . . 0.0 108.875 178.442 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.725 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -71.87 -48.28 46.96 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-N 114.911 -1.04 . . . . 0.0 109.512 179.636 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.725 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -58.71 -33.14 69.86 Favored 'General case' 0 CA--C 1.498 -1.041 0 N-CA-C 106.33 -1.73 . . . . 0.0 106.33 176.821 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.475 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -71.71 -31.31 66.6 Favored 'General case' 0 C--N 1.306 -1.3 0 CA-C-N 112.885 -1.962 . . . . 0.0 109.503 179.554 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.741 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -58.85 -50.2 74.87 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 115.679 -0.691 . . . . 0.0 110.825 -179.755 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.638 ' CE1' ' CD2' ' A' ' 19' ' ' LEU . 22.3 p80 -73.52 -43.02 61.0 Favored 'General case' 0 CA--C 1.501 -0.915 0 C-N-CA 118.885 -1.126 . . . . 0.0 108.656 179.643 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.638 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.4 OUTLIER -49.97 -31.4 12.53 Favored 'General case' 0 C--N 1.314 -0.941 0 N-CA-C 107.257 -1.386 . . . . 0.0 107.257 176.54 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.741 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -65.7 -61.02 2.32 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 113.819 -1.537 . . . . 0.0 108.257 178.881 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.481 ' HA ' HD13 ' A' ' 21' ' ' LEU . 4.2 mm? -51.8 -43.16 62.96 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-N 115.058 -0.974 . . . . 0.0 108.396 178.61 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.5 -42.46 82.8 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 114.736 -1.12 . . . . 0.0 108.674 178.48 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 12.0 tp -67.88 -51.17 51.22 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 108.571 -0.9 . . . . 0.0 108.571 178.474 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.32 -43.53 64.61 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.102 -0.954 . . . . 0.0 108.606 178.59 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.7 tttm 43.36 -152.94 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 114.542 -1.208 . . . . 0.0 112.104 178.284 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.215 -0.74 0 CA-C-N 115.509 -0.769 . . . . 0.0 109.086 -179.916 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 9.3 pttp . . . . . 0 N--CA 1.487 1.387 0 N-CA-C 108.922 -0.769 . . . . 0.0 108.922 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.6 tmtm? 57.01 -139.45 0.9 Allowed 'General case' 0 CA--C 1.53 0.208 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 -179.334 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -100.8 96.1 7.08 Favored 'General case' 0 C--N 1.325 -0.468 0 C-N-CA 120.925 -0.31 . . . . 0.0 110.242 179.665 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.777 HD13 ' N ' ' A' ' 5' ' ' LEU . 2.6 tm? -58.3 135.95 57.26 Favored 'General case' 0 C--O 1.236 0.354 0 N-CA-C 108.013 -1.106 . . . . 0.0 108.013 178.926 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.777 ' N ' HD13 ' A' ' 4' ' ' LEU . 3.5 tp 65.64 -61.52 0.25 Allowed 'General case' 0 N--CA 1.464 0.238 0 N-CA-C 108.839 -0.8 . . . . 0.0 108.839 -178.501 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.566 ' N ' ' O ' ' A' ' 4' ' ' LEU . . . 56.19 -65.91 0.02 OUTLIER 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.518 -0.765 . . . . 0.0 112.913 178.085 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.801 ' C ' HD12 ' A' ' 7' ' ' LEU . 3.1 pp -56.53 165.79 1.05 Allowed 'General case' 0 C--N 1.322 -0.602 0 CA-C-O 121.758 0.79 . . . . 0.0 112.581 -177.319 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.41 ' HB2' ' O ' ' A' ' 7' ' ' LEU . . . 170.9 -45.31 0.01 OUTLIER 'General case' 0 CA--C 1.517 -0.323 0 CA-C-N 114.381 -1.281 . . . . 0.0 108.651 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.545 ' O ' ' N ' ' A' ' 12' ' ' LEU . 1.6 mp -91.34 -48.72 6.75 Favored 'General case' 0 C--N 1.319 -0.727 0 CA-C-N 114.734 -1.121 . . . . 0.0 109.672 178.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.509 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 2.3 m-70 -38.44 -35.36 0.17 Allowed 'General case' 0 CA--C 1.508 -0.661 0 CA-C-O 122.344 1.069 . . . . 0.0 108.181 179.247 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.636 ' CD2' HD13 ' A' ' 7' ' ' LEU . 5.1 m-70 -39.27 -47.02 1.63 Allowed 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 113.195 -1.82 . . . . 0.0 109.111 177.112 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.545 ' N ' ' O ' ' A' ' 9' ' ' LEU . 2.0 mt -76.33 -47.47 23.41 Favored 'General case' 0 C--N 1.311 -1.067 0 CA-C-N 113.663 -1.608 . . . . 0.0 108.577 178.905 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.574 ' HA ' ' HB3' ' A' ' 16' ' ' ALA . . . -47.44 -33.31 5.95 Favored 'General case' 0 C--N 1.321 -0.64 0 CA-C-N 114.864 -1.062 . . . . 0.0 108.98 178.442 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.508 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -65.29 -55.58 17.52 Favored 'General case' 0 C--N 1.323 -0.579 0 CA-C-N 115.271 -0.877 . . . . 0.0 109.116 178.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.633 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.5 OUTLIER -60.08 -32.65 71.15 Favored 'General case' 0 CA--C 1.499 -1.01 0 N-CA-C 107.045 -1.465 . . . . 0.0 107.045 177.02 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.574 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -71.29 -27.25 63.29 Favored 'General case' 0 C--N 1.299 -1.588 0 CA-C-N 113.427 -1.715 . . . . 0.0 109.596 179.565 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.667 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.2 OUTLIER -60.54 -49.25 78.28 Favored 'General case' 0 C--N 1.324 -0.524 0 CA-C-N 115.323 -0.853 . . . . 0.0 111.555 -179.182 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.663 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 14.7 p80 -74.64 -43.01 57.47 Favored 'General case' 0 CA--C 1.503 -0.833 0 C-N-CA 119.01 -1.076 . . . . 0.0 109.211 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.558 ' HG ' ' CE1' ' A' ' 18' ' ' HIS . 72.1 mt -58.74 -28.5 65.92 Favored 'General case' 0 C--N 1.312 -1.045 0 N-CA-C 107.382 -1.34 . . . . 0.0 107.382 177.008 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.545 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -68.6 -59.14 3.35 Favored 'General case' 0 CA--C 1.508 -0.641 0 CA-C-N 114.0 -1.454 . . . . 0.0 109.001 179.449 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.557 ' O ' ' N ' ' A' ' 25' ' ' LYS . 18.3 tp -48.59 -50.14 33.74 Favored 'General case' 0 C--N 1.318 -0.764 0 CA-C-N 115.024 -0.989 . . . . 0.0 109.1 179.068 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.77 -34.78 67.93 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 115.012 -0.995 . . . . 0.0 110.057 179.148 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.426 ' HA ' HD22 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -58.54 -47.62 83.58 Favored 'General case' 0 C--N 1.322 -0.605 0 CA-C-N 115.786 -0.643 . . . . 0.0 109.608 179.473 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.52 -63.62 1.27 Allowed 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.127 179.149 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.557 ' N ' ' O ' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -98.4 90.65 4.86 Favored 'General case' 0 C--N 1.324 -0.525 0 CA-C-N 115.68 -0.691 . . . . 0.0 109.803 179.174 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.213 -0.822 0 CA-C-O 118.012 -0.994 . . . . 0.0 109.999 -179.9 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.488 1.446 0 N-CA-C 108.581 -0.896 . . . . 0.0 108.581 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.464 ' NZ ' ' O ' ' A' ' 3' ' ' ALA . 0.0 OUTLIER 64.62 -77.12 0.04 OUTLIER 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 116.325 -0.398 . . . . 0.0 110.383 -179.844 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.464 ' O ' ' NZ ' ' A' ' 2' ' ' LYS . . . 53.25 -165.17 0.08 Allowed 'General case' 0 C--N 1.321 -0.659 0 CA-C-N 116.444 -0.343 . . . . 0.0 110.239 -179.746 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.845 ' N ' HD13 ' A' ' 4' ' ' LEU . 0.0 OUTLIER -108.34 2.34 22.47 Favored 'General case' 0 C--N 1.328 -0.349 0 C-N-CA 120.834 -0.347 . . . . 0.0 110.604 179.913 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.447 ' N ' HD22 ' A' ' 4' ' ' LEU . 0.3 OUTLIER -92.58 163.92 13.62 Favored 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.281 179.894 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -146.79 168.7 20.75 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.893 -0.594 . . . . 0.0 109.683 179.323 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.56 ' HB3' ' HB2' ' A' ' 10' ' ' HIS . 3.5 mm? -77.44 73.47 4.01 Favored 'General case' 0 C--N 1.326 -0.45 0 C-N-CA 120.532 -0.467 . . . . 0.0 110.402 -179.768 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.54 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -49.67 -20.12 0.74 Allowed 'General case' 0 CA--C 1.518 -0.284 0 CA-C-N 115.727 -0.669 . . . . 0.0 110.643 179.664 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.9 mp -79.35 -65.7 0.97 Allowed 'General case' 0 C--N 1.312 -1.023 0 CA-C-N 115.213 -0.903 . . . . 0.0 110.474 179.686 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.56 ' HB2' ' HB3' ' A' ' 7' ' ' LEU . 10.3 m170 -45.17 -34.56 2.77 Favored 'General case' 0 CA--C 1.502 -0.885 0 N-CA-C 108.167 -1.049 . . . . 0.0 108.167 179.697 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.54 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -40.63 -43.14 1.85 Allowed 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 113.413 -1.722 . . . . 0.0 109.28 177.711 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.412 ' N ' HD12 ' A' ' 12' ' ' LEU . 6.3 mp -78.27 -47.23 18.32 Favored 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 114.326 -1.306 . . . . 0.0 108.939 179.188 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.52 ' HA ' ' HB3' ' A' ' 16' ' ' ALA . . . -50.68 -30.34 13.41 Favored 'General case' 0 C--N 1.321 -0.654 0 N-CA-C 108.57 -0.9 . . . . 0.0 108.57 178.391 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.73 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -67.22 -55.43 14.06 Favored 'General case' 0 CA--C 1.509 -0.614 0 CA-C-N 114.695 -1.139 . . . . 0.0 109.18 179.08 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.73 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -59.39 -34.16 72.1 Favored 'General case' 0 CA--C 1.5 -0.965 0 N-CA-C 107.056 -1.461 . . . . 0.0 107.056 177.332 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.52 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -70.54 -27.24 64.0 Favored 'General case' 0 C--N 1.306 -1.314 0 CA-C-N 113.209 -1.814 . . . . 0.0 109.961 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.698 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -63.73 -50.51 68.83 Favored 'General case' 0 C--N 1.318 -0.768 0 CA-C-N 115.122 -0.944 . . . . 0.0 111.135 -179.073 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.72 ' CE1' HD22 ' A' ' 19' ' ' LEU . 13.6 p80 -75.55 -38.34 59.32 Favored 'General case' 0 C--N 1.316 -0.861 0 C-N-CA 119.271 -0.972 . . . . 0.0 108.894 179.473 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.72 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.9 OUTLIER -50.51 -31.54 15.75 Favored 'General case' 0 C--N 1.318 -0.786 0 N-CA-C 106.899 -1.519 . . . . 0.0 106.899 176.569 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.666 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -66.95 -56.87 8.31 Favored 'General case' 0 C--N 1.324 -0.53 0 CA-C-N 113.588 -1.642 . . . . 0.0 109.183 179.35 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 83.8 mt -52.94 -49.7 65.51 Favored 'General case' 0 C--N 1.317 -0.837 0 CA-C-N 114.912 -1.04 . . . . 0.0 109.033 178.869 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.99 -32.42 33.72 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 114.757 -1.111 . . . . 0.0 109.814 179.409 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 20.1 tp -77.89 -47.24 19.19 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.323 -0.853 . . . . 0.0 109.237 179.083 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.96 -47.92 70.84 Favored 'General case' 0 C--N 1.317 -0.846 0 CA-C-N 114.581 -1.19 . . . . 0.0 111.219 -179.723 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.561 ' HZ3' ' C ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -117.73 136.75 53.16 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 116.266 -0.425 . . . . 0.0 110.45 -179.53 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.464 ' OXT' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.861 0 CA-C-O 118.152 -0.927 . . . . 0.0 109.509 179.215 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.7 tttm . . . . . 0 N--CA 1.49 1.526 0 N-CA-C 109.065 -0.717 . . . . 0.0 109.065 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.55 159.79 26.59 Favored 'General case' 0 C--O 1.234 0.283 0 N-CA-C 110.147 -0.316 . . . . 0.0 110.147 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -84.49 147.13 27.23 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-N 116.365 -0.38 . . . . 0.0 110.384 -179.898 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.656 ' HB3' HD23 ' A' ' 7' ' ' LEU . 0.8 OUTLIER -165.47 -164.07 0.72 Allowed 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.238 -0.437 . . . . 0.0 109.937 179.539 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.52 ' O ' ' N ' ' A' ' 7' ' ' LEU . 20.6 mt -77.88 -150.82 0.04 OUTLIER 'General case' 0 C--N 1.327 -0.37 0 CA-C-O 120.879 0.371 . . . . 0.0 110.328 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.583 ' HB3' ' CD2' ' A' ' 10' ' ' HIS . . . -64.7 62.3 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.302 -0.408 . . . . 0.0 110.859 -179.777 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.656 HD23 ' HB3' ' A' ' 4' ' ' LEU . 0.3 OUTLIER -62.46 151.86 36.07 Favored 'General case' 0 C--N 1.328 -0.335 0 N-CA-C 109.593 -0.521 . . . . 0.0 109.593 179.561 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.506 ' HB3' ' O ' ' A' ' 7' ' ' LEU . . . 72.69 -25.23 0.19 Allowed 'General case' 0 CA--C 1.516 -0.341 0 CA-C-O 121.421 0.629 . . . . 0.0 110.083 -179.394 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.585 ' H ' ' C ' ' A' ' 7' ' ' LEU . 5.5 mp -89.44 -61.68 1.64 Allowed 'General case' 0 C--N 1.312 -1.048 0 CA-C-N 115.174 -0.921 . . . . 0.0 108.867 178.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.583 ' CD2' ' HB3' ' A' ' 6' ' ' ALA . 8.0 m170 -45.34 -36.19 4.02 Favored 'General case' 0 CA--C 1.506 -0.718 0 N-CA-C 107.319 -1.363 . . . . 0.0 107.319 178.065 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.452 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.8 OUTLIER -41.06 -41.75 1.78 Allowed 'General case' 0 C--N 1.313 -1.003 0 CA-C-N 112.934 -1.939 . . . . 0.0 110.382 178.126 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 65.8 mt -78.57 -46.91 18.31 Favored 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 114.616 -1.175 . . . . 0.0 108.826 179.787 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.53 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -53.93 -29.74 43.53 Favored 'General case' 0 C--N 1.316 -0.849 0 CA-C-N 114.428 -1.26 . . . . 0.0 108.519 178.803 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.511 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 2.5 t60 -67.98 -50.24 56.86 Favored 'General case' 0 C--N 1.319 -0.744 0 CA-C-N 114.232 -1.349 . . . . 0.0 109.245 178.732 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.588 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -58.12 -35.54 71.63 Favored 'General case' 0 CA--C 1.498 -1.041 0 N-CA-C 106.373 -1.714 . . . . 0.0 106.373 177.074 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.53 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -67.85 -29.45 68.6 Favored 'General case' 0 C--N 1.307 -1.255 0 CA-C-N 112.906 -1.952 . . . . 0.0 109.701 179.88 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.713 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.1 OUTLIER -61.03 -51.04 70.9 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.377 -0.829 . . . . 0.0 110.887 -179.709 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.745 ' CE1' HD13 ' A' ' 19' ' ' LEU . 16.8 p80 -73.59 -41.63 62.6 Favored 'General case' 0 CA--C 1.496 -1.121 0 C-N-CA 119.14 -1.024 . . . . 0.0 109.191 179.664 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.745 HD13 ' CE1' ' A' ' 18' ' ' HIS . 0.9 OUTLIER -50.4 -32.33 17.32 Favored 'General case' 0 C--N 1.31 -1.132 0 N-CA-C 107.06 -1.459 . . . . 0.0 107.06 175.919 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.713 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -67.84 -60.55 2.43 Favored 'General case' 0 CA--C 1.508 -0.66 0 CA-C-N 113.567 -1.651 . . . . 0.0 108.651 178.485 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 95.3 mt -49.06 -48.27 44.19 Favored 'General case' 0 C--N 1.318 -0.788 0 CA-C-N 114.802 -1.09 . . . . 0.0 109.204 178.562 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.92 -34.08 40.0 Favored 'General case' 0 C--N 1.321 -0.633 0 CA-C-N 114.721 -1.127 . . . . 0.0 109.84 179.46 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -84.48 -52.9 5.8 Favored 'General case' 0 C--N 1.326 -0.43 0 CA-C-N 115.556 -0.747 . . . . 0.0 109.115 178.881 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.523 ' NZ ' ' O ' ' A' ' 25' ' ' LYS . 0.1 OUTLIER -50.31 -51.97 40.7 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 115.34 -0.846 . . . . 0.0 109.154 178.796 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.523 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER 56.51 110.05 0.01 OUTLIER 'General case' 0 C--N 1.321 -0.673 0 CA-C-N 114.446 -1.252 . . . . 0.0 112.011 179.143 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.489 ' C ' ' HZ2' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.215 -0.76 0 CA-C-O 118.417 -0.802 . . . . 0.0 111.279 179.197 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.485 1.321 0 N-CA-C 109.157 -0.683 . . . . 0.0 109.157 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.5 mtpp -171.26 147.03 2.44 Favored 'General case' 0 C--N 1.327 -0.407 0 N-CA-C 109.405 -0.591 . . . . 0.0 109.405 179.715 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -81.53 50.57 1.5 Allowed 'General case' 0 C--N 1.323 -0.563 0 CA-C-O 120.808 0.337 . . . . 0.0 110.363 179.666 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.423 HD12 ' N ' ' A' ' 4' ' ' LEU . 0.1 OUTLIER -70.23 -169.01 0.26 Allowed 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.259 -0.428 . . . . 0.0 110.132 179.78 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 16.3 mt 65.28 179.12 0.19 Allowed 'General case' 0 C--N 1.33 -0.261 0 N-CA-C 109.724 -0.472 . . . . 0.0 109.724 -179.164 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . 59.48 -165.11 0.2 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.279 179.911 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.469 ' HB3' ' H ' ' A' ' 10' ' ' HIS . 0.9 OUTLIER -107.04 97.88 7.61 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 116.406 -0.361 . . . . 0.0 110.17 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.491 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -48.34 -20.16 0.37 Allowed 'General case' 0 N--CA 1.466 0.367 0 CA-C-O 121.827 0.822 . . . . 0.0 109.882 179.49 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.433 ' O ' ' N ' ' A' ' 12' ' ' LEU . 3.7 mp -80.09 -64.75 1.12 Allowed 'General case' 0 C--N 1.312 -1.058 0 CA-C-N 114.373 -1.285 . . . . 0.0 109.459 178.918 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.54 ' O ' ' N ' ' A' ' 14' ' ' HIS . 11.0 m170 -45.57 -37.06 5.12 Favored 'General case' 0 CA--C 1.506 -0.738 0 N-CA-C 107.437 -1.32 . . . . 0.0 107.437 178.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.491 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -41.36 -40.52 1.72 Allowed 'General case' 0 C--N 1.319 -0.757 0 CA-C-N 113.306 -1.77 . . . . 0.0 109.759 177.728 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.433 ' N ' ' O ' ' A' ' 9' ' ' LEU . 3.4 mm? -83.02 -44.73 14.89 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 114.725 -1.125 . . . . 0.0 109.204 179.385 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.488 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -53.49 -30.33 40.63 Favored 'General case' 0 C--N 1.321 -0.655 0 N-CA-C 108.243 -1.021 . . . . 0.0 108.243 178.667 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.57 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.1 OUTLIER -73.03 -49.57 28.0 Favored 'General case' 0 CA--C 1.509 -0.601 0 CA-C-N 114.111 -1.404 . . . . 0.0 109.25 179.013 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.57 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -57.48 -35.04 69.68 Favored 'General case' 0 CA--C 1.495 -1.143 0 N-CA-C 106.171 -1.789 . . . . 0.0 106.171 177.245 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.488 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -68.46 -32.82 73.1 Favored 'General case' 0 C--N 1.311 -1.107 0 CA-C-N 112.697 -2.047 . . . . 0.0 109.674 179.484 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.482 ' HB3' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -57.66 -49.44 76.47 Favored 'General case' 0 C--N 1.322 -0.622 0 CA-C-N 115.981 -0.554 . . . . 0.0 110.457 -179.771 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.596 ' CE1' HD22 ' A' ' 19' ' ' LEU . 25.4 p80 -75.52 -45.05 40.38 Favored 'General case' 0 CA--C 1.499 -1.004 0 C-N-CA 118.833 -1.147 . . . . 0.0 108.732 179.191 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.596 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.3 OUTLIER -49.37 -32.57 11.7 Favored 'General case' 0 C--N 1.314 -0.965 0 N-CA-C 107.581 -1.266 . . . . 0.0 107.581 176.842 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.458 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -73.28 -60.98 1.99 Allowed 'General case' 0 C--N 1.319 -0.75 0 CA-C-N 113.806 -1.543 . . . . 0.0 109.179 179.631 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.405 ' HA ' HD22 ' A' ' 21' ' ' LEU . 1.9 mm? -49.58 -43.12 46.04 Favored 'General case' 0 C--N 1.314 -0.954 0 CA-C-N 115.472 -0.785 . . . . 0.0 109.001 179.032 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.465 ' HA ' ' O ' ' A' ' 25' ' ' LYS . . . -56.2 -40.97 74.85 Favored 'General case' 0 C--N 1.324 -0.535 0 CA-C-N 114.73 -1.123 . . . . 0.0 110.218 179.164 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -57.03 -41.09 77.95 Favored 'General case' 0 C--N 1.321 -0.645 0 CA-C-N 115.571 -0.74 . . . . 0.0 110.023 179.57 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 10.7 mtmt -84.97 -42.71 14.67 Favored 'General case' 0 C--N 1.317 -0.816 0 CA-C-N 114.68 -1.146 . . . . 0.0 111.16 -179.333 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.465 ' O ' ' HA ' ' A' ' 22' ' ' ALA . 0.6 OUTLIER -130.09 120.84 25.28 Favored 'General case' 0 C--N 1.322 -0.598 0 CA-C-N 116.368 -0.378 . . . . 0.0 111.464 -179.073 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.216 -0.704 0 CA-C-O 118.297 -0.858 . . . . 0.0 110.09 179.463 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.401 ' O ' ' HG ' ' A' ' 4' ' ' LEU . 5.3 mmtp . . . . . 0 N--CA 1.486 1.367 0 N-CA-C 108.613 -0.884 . . . . 0.0 108.613 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.403 ' C ' ' H ' ' A' ' 4' ' ' LEU . 0.0 OUTLIER 58.42 177.8 0.06 Allowed 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 121.104 0.478 . . . . 0.0 111.215 179.657 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -70.47 43.24 0.06 Allowed 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.454 -179.629 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.47 ' C ' HD12 ' A' ' 4' ' ' LEU . 4.0 pp -141.26 -168.55 2.65 Favored 'General case' 0 C--N 1.325 -0.5 0 N-CA-C 109.846 -0.427 . . . . 0.0 109.846 179.079 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.442 ' N ' HD12 ' A' ' 4' ' ' LEU . 1.8 tt -148.84 151.57 34.96 Favored 'General case' 0 C--N 1.326 -0.438 0 N-CA-C 109.751 -0.463 . . . . 0.0 109.751 -179.922 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -69.56 64.24 0.18 Allowed 'General case' 0 C--N 1.327 -0.396 0 CA-C-O 120.879 0.371 . . . . 0.0 110.194 179.8 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.534 HD21 ' HB2' ' A' ' 10' ' ' HIS . 1.7 pt? -79.99 -178.49 6.51 Favored 'General case' 0 C--N 1.326 -0.435 0 CA-C-N 115.958 -0.565 . . . . 0.0 110.642 -179.547 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.491 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -110.08 -10.49 14.68 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-O 121.483 0.659 . . . . 0.0 111.0 -179.467 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.509 ' HB2' HD12 ' A' ' 7' ' ' LEU . 0.5 OUTLIER -67.21 -69.96 0.28 Allowed 'General case' 0 C--N 1.306 -1.306 0 CA-C-N 115.226 -0.897 . . . . 0.0 110.763 -178.978 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.534 ' HB2' HD21 ' A' ' 7' ' ' LEU . 37.6 m-70 -45.7 -43.11 12.46 Favored 'General case' 0 CA--C 1.506 -0.725 0 N-CA-C 107.61 -1.256 . . . . 0.0 107.61 179.014 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.55 ' O ' HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -41.71 -45.96 3.64 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 113.094 -1.866 . . . . 0.0 109.81 178.031 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.517 ' O ' ' N ' ' A' ' 16' ' ' ALA . 0.4 OUTLIER -80.5 -45.97 16.61 Favored 'General case' 0 C--N 1.314 -0.951 0 CA-C-N 114.283 -1.326 . . . . 0.0 109.794 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.551 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -51.6 -40.03 59.08 Favored 'General case' 0 C--N 1.318 -0.775 0 CA-C-N 115.424 -0.807 . . . . 0.0 110.245 179.547 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.62 ' CD2' HD13 ' A' ' 15' ' ' LEU . 0.0 OUTLIER -76.25 -41.5 48.87 Favored 'General case' 0 C--N 1.32 -0.705 0 CA-C-N 115.872 -0.604 . . . . 0.0 109.669 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.62 HD13 ' CD2' ' A' ' 14' ' ' HIS . 0.2 OUTLIER -58.06 -36.97 73.55 Favored 'General case' 0 CA--C 1.503 -0.849 0 N-CA-C 105.763 -1.94 . . . . 0.0 105.763 176.178 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.556 ' O ' ' HB2' ' A' ' 20' ' ' ALA . . . -63.77 -29.36 70.58 Favored 'General case' 0 C--N 1.315 -0.935 0 CA-C-N 112.561 -2.109 . . . . 0.0 109.634 -179.911 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.64 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.13 -47.3 86.87 Favored 'General case' 0 C--N 1.318 -0.77 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.281 -179.785 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.64 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 26.4 p80 -80.97 -46.44 15.1 Favored 'General case' 0 CA--C 1.498 -1.042 0 C-N-CA 119.124 -1.031 . . . . 0.0 109.346 179.133 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.634 ' HG ' ' CE1' ' A' ' 18' ' ' HIS . 65.7 mt -49.62 -32.84 13.84 Favored 'General case' 0 C--N 1.313 -0.993 0 N-CA-C 107.395 -1.335 . . . . 0.0 107.395 177.287 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.556 ' HB2' ' O ' ' A' ' 16' ' ' ALA . . . -61.66 -60.96 2.89 Favored 'General case' 0 CA--C 1.51 -0.582 0 CA-C-N 113.92 -1.491 . . . . 0.0 109.109 179.497 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 21.9 mt -47.79 -49.76 27.86 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 115.429 -0.805 . . . . 0.0 109.487 179.183 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.49 -43.18 62.13 Favored 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 114.831 -1.077 . . . . 0.0 110.212 179.426 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 18.6 mt -76.39 -50.49 14.06 Favored 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 115.749 -0.66 . . . . 0.0 109.272 179.221 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.2 tmmm? -48.22 -51.19 26.49 Favored 'General case' 0 C--N 1.32 -0.693 0 CA-C-N 114.889 -1.051 . . . . 0.0 110.05 179.845 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -134.07 98.41 4.13 Favored 'General case' 0 C--N 1.319 -0.723 0 CA-C-N 115.365 -0.834 . . . . 0.0 110.791 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.216 -0.701 0 CA-C-O 118.178 -0.915 . . . . 0.0 110.281 179.295 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 21.1 mttp . . . . . 0 N--CA 1.483 1.2 0 N-CA-C 108.673 -0.862 . . . . 0.0 108.673 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.439 ' CD ' ' H ' ' A' ' 3' ' ' ALA . 0.1 OUTLIER -173.77 -169.4 0.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 109.378 -0.601 . . . . 0.0 109.378 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.439 ' H ' ' CD ' ' A' ' 2' ' ' LYS . . . -65.87 137.06 56.94 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-N 116.298 -0.41 . . . . 0.0 109.917 179.578 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.9 tp 63.52 -148.09 0.32 Allowed 'General case' 0 C--N 1.33 -0.266 0 N-CA-C 110.068 -0.345 . . . . 0.0 110.068 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 13.1 tp -171.28 135.44 0.96 Allowed 'General case' 0 C--N 1.329 -0.294 0 N-CA-C 109.685 -0.487 . . . . 0.0 109.685 179.875 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.12 94.3 0.02 OUTLIER 'General case' 0 C--O 1.234 0.249 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.469 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.558 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 1.5 mp -107.99 174.5 5.85 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 116.384 -0.371 . . . . 0.0 110.102 179.77 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.558 ' HB3' ' O ' ' A' ' 7' ' ' LEU . . . 77.06 -26.69 0.18 Allowed 'General case' 0 CA--C 1.513 -0.455 0 CA-C-O 121.193 0.52 . . . . 0.0 110.458 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.499 ' H ' ' C ' ' A' ' 7' ' ' LEU . 4.6 mp -64.22 -73.04 0.13 Allowed 'General case' 0 C--N 1.313 -0.988 0 CA-C-N 115.343 -0.844 . . . . 0.0 110.348 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.475 ' CG ' ' N ' ' A' ' 11' ' ' HIS . 2.5 p80 -62.98 -35.79 81.36 Favored 'General case' 0 C--N 1.314 -0.966 0 N-CA-C 107.255 -1.387 . . . . 0.0 107.255 178.904 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.543 ' HB2' ' CA ' ' A' ' 8' ' ' ALA . 0.7 OUTLIER -51.6 -29.16 16.43 Favored 'General case' 0 C--N 1.306 -1.297 0 CA-C-N 112.714 -2.039 . . . . 0.0 108.665 177.389 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.42 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.6 tp -78.15 -43.62 28.24 Favored 'General case' 0 CA--C 1.5 -0.965 0 CA-C-N 114.891 -1.05 . . . . 0.0 108.42 179.737 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.475 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -54.73 -31.21 57.98 Favored 'General case' 0 C--N 1.311 -1.082 0 CA-C-N 113.909 -1.496 . . . . 0.0 108.554 179.03 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.608 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.4 OUTLIER -68.61 -51.91 37.24 Favored 'General case' 0 C--N 1.321 -0.63 0 CA-C-N 114.491 -1.231 . . . . 0.0 109.384 178.878 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.608 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -57.75 -38.03 74.67 Favored 'General case' 0 CA--C 1.498 -1.05 0 N-CA-C 106.369 -1.715 . . . . 0.0 106.369 177.108 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.486 ' HA ' ' HB2' ' A' ' 19' ' ' LEU . . . -63.92 -29.47 70.64 Favored 'General case' 0 C--N 1.313 -1.014 0 CA-C-N 112.922 -1.945 . . . . 0.0 109.977 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.663 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -61.52 -51.88 66.8 Favored 'General case' 0 C--N 1.321 -0.634 0 CA-C-N 115.369 -0.832 . . . . 0.0 110.828 -179.782 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.741 ' CE1' HD22 ' A' ' 19' ' ' LEU . 15.6 p80 -77.82 -38.47 46.32 Favored 'General case' 0 CA--C 1.499 -1.01 0 C-N-CA 119.255 -0.978 . . . . 0.0 109.004 179.523 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.741 HD22 ' CE1' ' A' ' 18' ' ' HIS . 1.0 OUTLIER -49.77 -32.3 13.51 Favored 'General case' 0 C--N 1.315 -0.9 0 N-CA-C 106.86 -1.533 . . . . 0.0 106.86 176.738 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.564 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -67.49 -59.66 3.19 Favored 'General case' 0 CA--C 1.513 -0.474 0 CA-C-N 114.062 -1.426 . . . . 0.0 108.955 178.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 70.8 mt -48.38 -49.48 34.5 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 114.766 -1.106 . . . . 0.0 108.622 178.665 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.15 -42.26 76.7 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 114.728 -1.123 . . . . 0.0 109.653 178.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.57 -49.73 75.49 Favored 'General case' 0 C--N 1.324 -0.529 0 CA-C-N 115.304 -0.862 . . . . 0.0 108.89 178.684 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.56 -33.35 73.71 Favored 'General case' 0 C--N 1.321 -0.642 0 CA-C-N 115.165 -0.925 . . . . 0.0 109.766 179.111 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.489 ' NZ ' ' OXT' ' A' ' 26' ' ' ALA . 0.3 OUTLIER 62.44 143.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 115.304 -0.862 . . . . 0.0 111.333 179.763 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.489 ' OXT' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.212 -0.888 0 CA-C-O 118.217 -0.896 . . . . 0.0 110.222 179.679 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.3 mttm . . . . . 0 N--CA 1.487 1.414 0 N-CA-C 108.454 -0.943 . . . . 0.0 108.454 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 66.03 99.27 0.04 OUTLIER 'General case' 0 C--O 1.234 0.25 0 N-CA-C 109.55 -0.537 . . . . 0.0 109.55 -179.226 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -74.42 -84.08 0.05 OUTLIER 'General case' 0 C--O 1.238 0.464 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.027 -179.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.558 ' C ' HD12 ' A' ' 4' ' ' LEU . 4.3 pp -65.68 -177.8 0.49 Allowed 'General case' 0 C--O 1.234 0.261 0 CA-C-N 115.882 -0.599 . . . . 0.0 111.083 -179.648 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.673 HD13 ' C ' ' A' ' 5' ' ' LEU . 3.3 tm? -130.86 -61.54 0.94 Allowed 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 115.589 -0.732 . . . . 0.0 109.628 179.786 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -120.28 149.64 41.97 Favored 'General case' 0 C--O 1.235 0.316 0 CA-C-N 116.157 -0.474 . . . . 0.0 109.848 179.39 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 8.0 mt -61.69 162.97 7.78 Favored 'General case' 0 C--N 1.327 -0.411 0 N-CA-C 109.991 -0.374 . . . . 0.0 109.991 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.411 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -136.34 -49.58 0.67 Allowed 'General case' 0 C--N 1.324 -0.515 0 C-N-CA 120.668 -0.413 . . . . 0.0 111.718 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.709 ' H ' HD22 ' A' ' 9' ' ' LEU . 0.7 OUTLIER -87.79 -49.57 7.03 Favored 'General case' 0 C--N 1.316 -0.891 0 CA-C-O 121.22 0.533 . . . . 0.0 110.503 -179.448 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.596 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 6.2 m-70 -38.87 -35.81 0.23 Allowed 'General case' 0 CA--C 1.509 -0.617 0 CA-C-N 115.01 -0.995 . . . . 0.0 108.457 179.744 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.444 ' N ' ' C ' ' A' ' 9' ' ' LEU . 3.7 m-70 -37.74 -47.29 0.98 Allowed 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 113.21 -1.814 . . . . 0.0 109.76 177.552 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.44 HD23 ' HA ' ' A' ' 12' ' ' LEU . 55.5 mt -84.71 -46.76 11.13 Favored 'General case' 0 CA--C 1.496 -1.122 0 CA-C-N 113.569 -1.651 . . . . 0.0 108.974 -179.929 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.596 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -45.73 -30.84 1.73 Allowed 'General case' 0 C--N 1.314 -0.963 0 N-CA-C 108.462 -0.94 . . . . 0.0 108.462 178.922 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.611 ' CD2' HD13 ' A' ' 15' ' ' LEU . 9.5 t60 -71.18 -56.17 6.63 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 114.199 -1.364 . . . . 0.0 109.098 178.627 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.646 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -56.1 -37.57 69.56 Favored 'General case' 0 CA--C 1.501 -0.936 0 N-CA-C 106.89 -1.522 . . . . 0.0 106.89 177.376 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.443 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -60.98 -31.28 70.88 Favored 'General case' 0 C--N 1.309 -1.159 0 CA-C-N 113.026 -1.897 . . . . 0.0 110.077 -179.433 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.681 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -60.23 -51.95 67.4 Favored 'General case' 0 C--N 1.321 -0.649 0 CA-C-N 115.302 -0.863 . . . . 0.0 110.501 -179.822 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.681 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 26.9 p80 -76.93 -41.06 44.93 Favored 'General case' 0 CA--C 1.497 -1.077 0 C-N-CA 119.236 -0.986 . . . . 0.0 108.582 179.271 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.566 HD22 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.57 -33.34 9.53 Favored 'General case' 0 C--N 1.319 -0.752 0 N-CA-C 106.945 -1.502 . . . . 0.0 106.945 176.944 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.632 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -61.17 -59.92 4.57 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 114.189 -1.369 . . . . 0.0 109.023 179.042 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.6 mp -56.94 -44.9 82.98 Favored 'General case' 0 C--N 1.316 -0.854 0 CA-C-N 114.783 -1.099 . . . . 0.0 109.003 178.678 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.445 ' HA ' ' O ' ' A' ' 25' ' ' LYS . . . -58.1 -36.77 73.35 Favored 'General case' 0 C--N 1.324 -0.511 0 CA-C-N 115.0 -1.0 . . . . 0.0 109.933 179.126 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.475 HD22 ' HA ' ' A' ' 23' ' ' LEU . 0.2 OUTLIER -55.46 -44.36 76.33 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 115.586 -0.734 . . . . 0.0 109.413 179.582 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.35 -50.82 6.31 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.555 -0.748 . . . . 0.0 111.006 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.445 ' O ' ' HA ' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -101.95 108.99 20.62 Favored 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 116.056 -0.52 . . . . 0.0 111.106 -178.758 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.215 -0.758 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.162 179.126 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp . . . . . 0 N--CA 1.489 1.509 0 N-CA-C 109.102 -0.703 . . . . 0.0 109.102 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.469 ' NZ ' ' O ' ' A' ' 3' ' ' ALA . 2.5 pttp 179.58 -165.42 0.06 Allowed 'General case' 0 C--N 1.329 -0.325 0 N-CA-C 109.149 -0.686 . . . . 0.0 109.149 -179.892 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.469 ' O ' ' NZ ' ' A' ' 2' ' ' LYS . . . -74.06 177.99 5.32 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 109.363 -0.606 . . . . 0.0 109.363 178.796 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -69.58 -165.77 0.09 Allowed 'General case' 0 C--N 1.324 -0.506 0 C-N-CA 120.435 -0.506 . . . . 0.0 109.844 179.53 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.481 HD13 ' HA ' ' A' ' 5' ' ' LEU . 4.3 mm? -52.88 150.61 5.25 Favored 'General case' 0 C--N 1.327 -0.41 0 CA-C-N 116.319 -0.401 . . . . 0.0 110.405 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -139.8 132.91 29.62 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 115.791 -0.641 . . . . 0.0 109.633 179.822 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 12.5 mt -71.34 165.92 22.72 Favored 'General case' 0 C--N 1.327 -0.394 0 C-N-CA 120.612 -0.435 . . . . 0.0 110.399 -179.806 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . 176.62 -29.13 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.226 179.343 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.733 HD12 ' N ' ' A' ' 9' ' ' LEU . 5.0 mp -87.82 -59.03 2.36 Favored 'General case' 0 C--N 1.317 -0.847 0 CA-C-N 115.381 -0.827 . . . . 0.0 109.87 179.747 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.62 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 39.5 m170 -38.38 -42.35 0.72 Allowed 'General case' 0 CA--C 1.504 -0.815 0 CA-C-N 114.565 -1.198 . . . . 0.0 108.142 179.438 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 6.7 m170 -38.6 -47.73 1.36 Allowed 'General case' 0 C--N 1.307 -1.258 0 CA-C-N 112.535 -2.121 . . . . 0.0 110.306 178.046 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.541 HD13 HD22 ' A' ' 15' ' ' LEU . 4.4 mm? -84.63 -41.73 16.08 Favored 'General case' 0 C--N 1.307 -1.25 0 CA-C-N 113.694 -1.594 . . . . 0.0 109.02 179.798 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.62 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -52.62 -30.26 30.45 Favored 'General case' 0 C--N 1.318 -0.774 0 N-CA-C 108.054 -1.091 . . . . 0.0 108.054 178.616 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.59 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -67.64 -54.4 19.99 Favored 'General case' 0 C--N 1.322 -0.626 0 CA-C-N 114.246 -1.343 . . . . 0.0 109.112 178.853 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.59 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -56.86 -34.33 67.7 Favored 'General case' 0 C--N 1.313 -0.98 0 N-CA-C 106.351 -1.722 . . . . 0.0 106.351 177.25 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.503 ' HB3' ' O ' ' A' ' 13' ' ' ALA . . . -69.16 -29.89 67.99 Favored 'General case' 0 C--N 1.308 -1.203 0 CA-C-N 112.931 -1.94 . . . . 0.0 110.105 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.718 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -59.11 -49.79 76.53 Favored 'General case' 0 C--N 1.322 -0.602 0 CA-C-N 115.483 -0.781 . . . . 0.0 110.613 -179.418 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.599 ' N ' HD23 ' A' ' 17' ' ' LEU . 29.6 p80 -73.83 -44.04 56.86 Favored 'General case' 0 CA--C 1.495 -1.135 0 C-N-CA 118.846 -1.142 . . . . 0.0 108.91 179.908 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.542 ' CD2' ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -48.82 -33.22 10.08 Favored 'General case' 0 C--N 1.31 -1.122 0 N-CA-C 107.318 -1.364 . . . . 0.0 107.318 176.714 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.718 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -60.82 -56.63 18.96 Favored 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 114.005 -1.452 . . . . 0.0 109.648 179.623 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 61.9 mt -46.23 -49.45 17.16 Favored 'General case' 0 C--N 1.321 -0.662 0 CA-C-N 114.777 -1.101 . . . . 0.0 108.872 179.265 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.8 -44.52 86.36 Favored 'General case' 0 C--N 1.322 -0.609 0 CA-C-N 114.761 -1.109 . . . . 0.0 109.359 178.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.442 HD22 ' HA ' ' A' ' 23' ' ' LEU . 0.2 OUTLIER -58.76 -46.54 87.24 Favored 'General case' 0 C--N 1.324 -0.537 0 CA-C-N 115.326 -0.852 . . . . 0.0 109.007 179.021 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.99 -53.98 51.49 Favored 'General case' 0 C--N 1.323 -0.558 0 CA-C-N 115.204 -0.907 . . . . 0.0 109.127 179.009 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.475 ' HD3' ' H ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -178.7 -96.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 114.983 -1.008 . . . . 0.0 110.477 179.257 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.475 ' H ' ' HD3' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.21 -0.994 0 CA-C-O 118.093 -0.956 . . . . 0.0 109.65 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.386 0 N-CA-C 108.637 -0.875 . . . . 0.0 108.637 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.527 ' CD ' ' H ' ' A' ' 3' ' ' ALA . 0.0 OUTLIER -177.69 -156.11 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.301 -0.409 . . . . 0.0 110.26 179.92 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.527 ' H ' ' CD ' ' A' ' 2' ' ' LYS . . . -121.93 136.31 54.92 Favored 'General case' 0 C--N 1.328 -0.348 0 N-CA-C 109.357 -0.608 . . . . 0.0 109.357 179.24 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 17.2 tp -72.38 137.92 46.88 Favored 'General case' 0 C--N 1.323 -0.576 0 CA-C-N 116.342 -0.39 . . . . 0.0 110.196 -179.708 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -80.41 132.47 35.75 Favored 'General case' 0 C--N 1.329 -0.306 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 179.212 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . 46.18 -109.62 0.22 Allowed 'General case' 0 C--N 1.329 -0.31 0 N-CA-C 109.828 -0.434 . . . . 0.0 109.828 -179.356 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.527 HD13 ' HB2' ' A' ' 10' ' ' HIS . 50.8 mt -142.31 170.74 15.13 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.022 0.439 . . . . 0.0 110.367 179.209 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.415 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -141.17 -30.52 0.62 Allowed 'General case' 0 N--CA 1.466 0.326 0 CA-C-N 115.98 -0.554 . . . . 0.0 111.299 -179.914 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.653 HD13 ' C ' ' A' ' 9' ' ' LEU . 3.4 tm? -88.8 -58.27 2.61 Favored 'General case' 0 C--N 1.316 -0.87 0 CA-C-N 115.972 -0.558 . . . . 0.0 109.562 179.71 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.527 ' HB2' HD13 ' A' ' 7' ' ' LEU . 6.4 m-70 -47.71 -32.59 5.95 Favored 'General case' 0 CA--C 1.51 -0.585 0 N-CA-C 107.159 -1.423 . . . . 0.0 107.159 178.449 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.415 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -44.29 -40.95 5.61 Favored 'General case' 0 C--N 1.315 -0.931 0 CA-C-N 113.205 -1.816 . . . . 0.0 109.806 177.945 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.496 HD13 ' HA ' ' A' ' 12' ' ' LEU . 4.4 mm? -78.29 -44.82 24.31 Favored 'General case' 0 C--N 1.318 -0.777 0 CA-C-N 114.943 -1.026 . . . . 0.0 108.791 179.467 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.505 ' O ' ' HB3' ' A' ' 16' ' ' ALA . . . -54.26 -29.86 48.37 Favored 'General case' 0 C--N 1.32 -0.703 0 CA-C-N 114.738 -1.119 . . . . 0.0 108.277 178.306 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.584 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -68.21 -50.12 56.26 Favored 'General case' 0 C--N 1.32 -0.695 0 CA-C-N 114.925 -1.034 . . . . 0.0 109.403 179.099 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.584 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -57.67 -34.28 69.22 Favored 'General case' 0 CA--C 1.495 -1.17 0 N-CA-C 106.291 -1.744 . . . . 0.0 106.291 177.382 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.521 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -70.83 -30.77 67.29 Favored 'General case' 0 C--N 1.303 -1.416 0 CA-C-N 113.032 -1.895 . . . . 0.0 109.474 179.364 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.664 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -56.29 -47.78 77.96 Favored 'General case' 0 C--N 1.32 -0.708 0 CA-C-N 115.44 -0.8 . . . . 0.0 111.09 -179.5 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.664 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 26.2 p80 -79.25 -46.44 17.82 Favored 'General case' 0 CA--C 1.499 -1.003 0 C-N-CA 119.108 -1.037 . . . . 0.0 108.653 179.48 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.515 ' HB2' ' O ' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -48.88 -34.85 13.45 Favored 'General case' 0 C--N 1.315 -0.914 0 N-CA-C 107.077 -1.453 . . . . 0.0 107.077 176.763 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.521 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -68.09 -57.51 5.98 Favored 'General case' 0 CA--C 1.509 -0.608 0 CA-C-N 114.11 -1.405 . . . . 0.0 108.773 179.001 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -48.88 -47.06 43.36 Favored 'General case' 0 C--N 1.319 -0.726 0 CA-C-N 114.723 -1.126 . . . . 0.0 108.465 178.686 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.519 ' O ' ' N ' ' A' ' 26' ' ' ALA . . . -60.42 -49.9 75.73 Favored 'General case' 0 C--N 1.324 -0.527 0 CA-C-N 114.931 -1.031 . . . . 0.0 109.129 178.515 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -49.86 -36.73 28.03 Favored 'General case' 0 C--N 1.322 -0.595 0 CA-C-N 115.189 -0.914 . . . . 0.0 110.007 178.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -86.04 -42.08 14.26 Favored 'General case' 0 C--N 1.315 -0.935 0 CA-C-N 115.01 -0.996 . . . . 0.0 111.745 -178.685 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 4.9 tmmm? -84.48 -40.86 17.19 Favored 'General case' 0 C--N 1.316 -0.881 0 N-CA-C 113.137 0.791 . . . . 0.0 113.137 -177.838 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.519 ' N ' ' O ' ' A' ' 22' ' ' ALA . . . . . . . . 0 C--O 1.215 -0.761 0 CA-C-O 118.387 -0.816 . . . . 0.0 111.244 -178.659 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.8 mmmp? . . . . . 0 N--CA 1.483 1.177 0 N-CA-C 108.246 -1.02 . . . . 0.0 108.246 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 16.3 tttp -154.44 147.8 24.99 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-N 116.485 -0.325 . . . . 0.0 110.138 179.935 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -176.7 149.1 0.74 Allowed 'General case' 0 C--N 1.329 -0.323 0 N-CA-C 109.841 -0.429 . . . . 0.0 109.841 -179.885 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.952 ' H ' HD22 ' A' ' 4' ' ' LEU . 0.1 OUTLIER -91.88 -161.23 0.8 Allowed 'General case' 0 C--N 1.326 -0.45 0 N-CA-C 109.636 -0.505 . . . . 0.0 109.636 179.633 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -112.17 120.38 41.59 Favored 'General case' 0 C--N 1.323 -0.587 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.318 179.798 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -155.33 -174.09 4.83 Favored 'General case' 0 C--N 1.322 -0.624 0 N-CA-C 109.017 -0.734 . . . . 0.0 109.017 179.647 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -90.91 148.12 22.68 Favored 'General case' 0 C--N 1.326 -0.443 0 C-N-CA 120.792 -0.363 . . . . 0.0 110.269 179.886 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.472 ' O ' ' HB2' ' A' ' 11' ' ' HIS . . . -167.46 -30.76 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 121.229 0.537 . . . . 0.0 110.764 179.886 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.43 ' O ' ' N ' ' A' ' 12' ' ' LEU . 0.5 OUTLIER -78.89 -61.2 2.09 Favored 'General case' 0 C--N 1.316 -0.864 0 CA-C-N 115.308 -0.86 . . . . 0.0 110.393 179.86 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.528 ' HA ' ' HB3' ' A' ' 13' ' ' ALA . 2.7 m-70 -49.68 -36.31 24.57 Favored 'General case' 0 CA--C 1.506 -0.725 0 N-CA-C 107.648 -1.242 . . . . 0.0 107.648 179.698 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.472 ' HB2' ' O ' ' A' ' 8' ' ' ALA . 1.5 m-70 -43.65 -42.93 5.51 Favored 'General case' 0 C--N 1.315 -0.915 0 CA-C-N 113.153 -1.839 . . . . 0.0 108.983 177.48 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.43 ' N ' ' O ' ' A' ' 9' ' ' LEU . 46.1 mt -80.71 -48.49 12.49 Favored 'General case' 0 C--N 1.315 -0.895 0 CA-C-N 114.279 -1.328 . . . . 0.0 108.636 179.052 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.528 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -47.55 -31.1 4.07 Favored 'General case' 0 C--N 1.32 -0.704 0 CA-C-N 114.922 -1.036 . . . . 0.0 108.604 178.45 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.659 ' CD2' ' CD1' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -68.53 -56.4 8.47 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 114.708 -1.133 . . . . 0.0 109.251 178.783 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.659 ' CD1' ' CD2' ' A' ' 14' ' ' HIS . 0.3 OUTLIER -56.12 -36.52 68.31 Favored 'General case' 0 CA--C 1.496 -1.116 0 N-CA-C 106.575 -1.639 . . . . 0.0 106.575 177.531 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.461 ' HB3' ' HA ' ' A' ' 13' ' ' ALA . . . -66.51 -31.45 72.19 Favored 'General case' 0 C--N 1.307 -1.275 0 CA-C-N 112.714 -2.039 . . . . 0.0 110.313 -179.701 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.575 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -60.69 -47.15 87.56 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.669 -179.266 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.716 ' CE1' HD13 ' A' ' 19' ' ' LEU . 18.4 p80 -79.01 -43.43 24.34 Favored 'General case' 0 CA--C 1.499 -0.987 0 C-N-CA 118.799 -1.16 . . . . 0.0 109.231 179.305 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.716 HD13 ' CE1' ' A' ' 18' ' ' HIS . 1.6 mp -50.81 -31.19 16.29 Favored 'General case' 0 C--N 1.313 -1.016 0 N-CA-C 107.322 -1.362 . . . . 0.0 107.322 176.486 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.575 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -64.68 -58.89 5.05 Favored 'General case' 0 CA--C 1.509 -0.609 0 CA-C-N 114.123 -1.399 . . . . 0.0 109.748 179.715 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.411 ' HA ' ' HB3' ' A' ' 24' ' ' LYS . 0.5 OUTLIER -47.56 -47.91 28.03 Favored 'General case' 0 C--N 1.318 -0.785 0 CA-C-N 115.142 -0.935 . . . . 0.0 109.565 179.707 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -52.91 -46.17 67.91 Favored 'General case' 0 C--N 1.322 -0.619 0 CA-C-N 115.205 -0.907 . . . . 0.0 110.369 179.812 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 46.2 mt -75.09 -46.77 32.42 Favored 'General case' 0 C--N 1.322 -0.601 0 CA-C-O 121.591 0.71 . . . . 0.0 109.551 179.309 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.411 ' HB3' ' HA ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -51.42 -45.75 62.69 Favored 'General case' 0 C--N 1.318 -0.796 0 CA-C-N 114.48 -1.236 . . . . 0.0 109.228 179.343 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.503 ' HD2' ' C ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -90.57 80.01 6.07 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.573 -0.74 . . . . 0.0 109.36 179.18 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.789 0 CA-C-O 118.248 -0.882 . . . . 0.0 110.646 179.915 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 36.9 mttm . . . . . 0 N--CA 1.484 1.25 0 N-CA-C 108.65 -0.87 . . . . 0.0 108.65 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 13.5 mtmm -78.19 -166.11 0.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 116.118 -0.492 . . . . 0.0 109.972 179.787 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 45.88 39.83 5.93 Favored 'General case' 0 C--N 1.33 -0.249 0 N-CA-C 109.585 -0.524 . . . . 0.0 109.585 -179.41 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.436 HD21 HD12 ' A' ' 7' ' ' LEU . 0.5 OUTLIER -85.34 164.88 17.71 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.974 -178.923 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.441 ' C ' ' H ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER -119.09 -179.18 3.75 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.535 -0.757 . . . . 0.0 109.012 179.172 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -70.97 47.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.495 0 N-CA-C 109.889 -0.412 . . . . 0.0 109.889 179.271 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.441 ' H ' ' C ' ' A' ' 5' ' ' LEU . 94.8 mt -50.11 -88.07 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.639 -0.709 . . . . 0.0 111.169 -179.378 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.49 ' C ' ' HB2' ' A' ' 11' ' ' HIS . . . -39.85 -28.5 0.05 OUTLIER 'General case' 0 N--CA 1.467 0.378 0 CA-C-N 115.864 -0.607 . . . . 0.0 111.472 -179.238 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.6 mp -74.41 -67.6 0.61 Allowed 'General case' 0 C--N 1.308 -1.227 0 CA-C-N 115.466 -0.788 . . . . 0.0 109.661 179.22 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.589 ' O ' ' N ' ' A' ' 14' ' ' HIS . 27.4 m170 -52.33 -39.31 60.49 Favored 'General case' 0 C--N 1.317 -0.84 0 N-CA-C 107.666 -1.235 . . . . 0.0 107.666 179.119 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.49 ' HB2' ' C ' ' A' ' 8' ' ' ALA . 1.5 m-70 -45.6 -41.36 9.98 Favored 'General case' 0 C--N 1.311 -1.075 0 CA-C-N 113.135 -1.848 . . . . 0.0 109.597 178.046 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.432 ' O ' ' N ' ' A' ' 16' ' ' ALA . 2.0 mm? -82.17 -43.31 17.89 Favored 'General case' 0 CA--C 1.502 -0.891 0 CA-C-N 114.449 -1.251 . . . . 0.0 108.598 179.262 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.486 ' HB3' ' HA ' ' A' ' 10' ' ' HIS . . . -54.54 -30.01 52.59 Favored 'General case' 0 C--N 1.314 -0.935 0 CA-C-N 114.744 -1.116 . . . . 0.0 108.018 178.189 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.589 ' N ' ' O ' ' A' ' 10' ' ' HIS . 2.0 t60 -73.14 -51.96 15.97 Favored 'General case' 0 C--N 1.321 -0.653 0 CA-C-N 114.48 -1.236 . . . . 0.0 109.313 179.182 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.588 ' HA ' ' CD2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -57.21 -37.2 71.86 Favored 'General case' 0 CA--C 1.494 -1.207 0 N-CA-C 106.133 -1.802 . . . . 0.0 106.133 177.209 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.492 ' HA ' ' HB2' ' A' ' 19' ' ' LEU . . . -65.14 -31.91 73.33 Favored 'General case' 0 C--N 1.314 -0.968 0 CA-C-N 112.676 -2.056 . . . . 0.0 109.627 179.568 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.704 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -58.47 -47.87 82.62 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.704 -0.68 . . . . 0.0 110.686 -179.574 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.786 ' CE1' HD13 ' A' ' 19' ' ' LEU . 20.5 p80 -80.27 -42.85 22.38 Favored 'General case' 0 CA--C 1.499 -0.999 0 C-N-CA 119.183 -1.007 . . . . 0.0 108.637 178.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.786 HD13 ' CE1' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -49.06 -33.53 11.65 Favored 'General case' 0 C--N 1.316 -0.888 0 N-CA-C 107.248 -1.39 . . . . 0.0 107.248 176.416 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.464 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -65.67 -62.09 1.71 Allowed 'General case' 0 CA--C 1.506 -0.719 0 CA-C-N 114.108 -1.406 . . . . 0.0 108.926 179.084 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.426 ' HA ' HD23 ' A' ' 21' ' ' LEU . 74.6 mt -49.78 -49.74 47.37 Favored 'General case' 0 C--N 1.319 -0.752 0 CA-C-N 115.599 -0.728 . . . . 0.0 109.195 178.646 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.78 -37.45 51.48 Favored 'General case' 0 C--N 1.319 -0.73 0 CA-C-N 115.051 -0.977 . . . . 0.0 110.497 179.546 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -82.94 -53.9 5.49 Favored 'General case' 0 C--N 1.323 -0.565 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.481 179.306 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.47 -52.52 61.63 Favored 'General case' 0 C--N 1.318 -0.778 0 CA-C-N 115.252 -0.886 . . . . 0.0 110.558 179.863 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.547 ' HG3' ' H ' ' A' ' 26' ' ' ALA . 6.6 tptp -96.17 -114.48 0.13 Allowed 'General case' 0 C--N 1.319 -0.747 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.218 179.76 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.547 ' H ' ' HG3' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.838 0 CA-C-O 118.194 -0.908 . . . . 0.0 109.374 179.941 . . . . . . . . 1 1 . 1 stop_ save_