data_2kjo_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 2kjo _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 ' 16' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 17' ' ' LEU . . . . . . . . 0 N--CA 1.451 -0.403 0 N-CA-C 112.042 0.386 . . . . 0.0 112.042 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.422 ' C ' ' O ' ' A' ' 16' ' ' ALA . 0.0 OUTLIER -33.19 -51.28 0.32 Allowed 'General case' 0 C--N 1.323 -0.547 0 CA-C-N 115.658 -0.701 . . . . 0.0 111.022 -178.512 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 74.2 m-70 -61.77 -60.42 3.68 Favored 'General case' 0 C--N 1.309 -1.186 0 CA-C-N 114.791 -1.095 . . . . 0.0 110.679 -179.691 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.473 ' HG ' ' N ' ' A' ' 20' ' ' ALA . 0.1 OUTLIER -54.76 -37.75 66.37 Favored 'General case' 0 C--N 1.315 -0.913 0 CA-C-N 114.344 -1.298 . . . . 0.0 109.24 -179.374 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.473 ' N ' ' HG ' ' A' ' 19' ' ' LEU . . . -62.57 -54.94 32.23 Favored 'General case' 0 C--N 1.314 -0.973 0 CA-C-N 114.357 -1.292 . . . . 0.0 109.407 179.26 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.3 mt -56.41 -50.37 71.81 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 115.265 -0.88 . . . . 0.0 109.152 178.889 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.62 -43.79 72.54 Favored 'General case' 0 C--N 1.322 -0.594 0 CA-C-N 114.892 -1.049 . . . . 0.0 110.87 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.534 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.603 -179.903 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.554 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.223 -0.296 0 N-CA-C 113.145 0.795 . . . . 0.0 113.145 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.46 ' CD1' ' N ' ' A' ' 18' ' ' HIS . 2.7 pp -40.59 -51.89 2.92 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 121.677 0.751 . . . . 0.0 111.23 -178.283 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.632 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 4.8 p80 -70.39 -43.94 69.04 Favored 'General case' 0 C--N 1.306 -1.319 0 CA-C-N 114.902 -1.045 . . . . 0.0 109.53 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.632 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -56.78 -30.19 63.4 Favored 'General case' 0 C--N 1.314 -0.948 0 CA-C-N 114.452 -1.249 . . . . 0.0 108.044 178.331 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.554 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.55 -56.7 15.47 Favored 'General case' 0 C--N 1.323 -0.556 0 CA-C-N 115.054 -0.976 . . . . 0.0 108.927 178.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.7 mt -56.68 -47.14 80.52 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 115.389 -0.823 . . . . 0.0 109.16 178.591 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.82 -34.56 73.23 Favored 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 115.096 -0.956 . . . . 0.0 109.753 179.07 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 19' ' ' LEU . 6.0 tt . . . . . 0 C--N 1.32 -0.716 0 CA-C-N 115.493 -0.776 . . . . 0.0 109.617 179.713 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.507 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.369 0 N-CA-C 112.528 0.566 . . . . 0.0 112.528 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.525 ' CD1' ' N ' ' A' ' 18' ' ' HIS . 3.8 pp -43.6 -51.79 6.71 Favored 'General case' 0 C--N 1.321 -0.664 0 CA-C-O 121.518 0.675 . . . . 0.0 112.138 -177.711 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.68 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 4.3 p80 -62.31 -45.72 91.99 Favored 'General case' 0 C--N 1.303 -1.429 0 CA-C-N 115.259 -0.882 . . . . 0.0 110.498 -179.35 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.68 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.6 OUTLIER -65.69 -32.02 73.35 Favored 'General case' 0 C--N 1.312 -1.044 0 CA-C-N 114.821 -1.081 . . . . 0.0 108.686 179.336 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.507 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -59.26 -50.85 72.42 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 115.024 -0.989 . . . . 0.0 109.787 179.705 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 52.2 tp -58.45 -52.76 64.28 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-N 115.349 -0.841 . . . . 0.0 109.145 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.12 -41.39 71.64 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.302 -0.863 . . . . 0.0 110.221 179.74 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.419 ' HB2' ' O ' ' A' ' 19' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.323 -0.552 0 CA-C-N 115.569 -0.741 . . . . 0.0 109.563 179.662 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.511 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.451 -0.418 0 CA-C-O 120.769 0.318 . . . . 0.0 110.899 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.599 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.4 OUTLIER -38.18 -46.46 1.06 Allowed 'General case' 0 C--N 1.322 -0.602 0 CA-C-O 121.528 0.68 . . . . 0.0 111.051 -179.037 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.658 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 8.8 p80 -73.58 -49.25 27.23 Favored 'General case' 0 C--N 1.31 -1.132 0 CA-C-N 114.797 -1.092 . . . . 0.0 109.991 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.658 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 1.5 tm? -57.24 -29.08 63.48 Favored 'General case' 0 C--N 1.318 -0.801 0 CA-C-N 114.849 -1.069 . . . . 0.0 108.345 179.352 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.511 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -71.33 -48.74 48.49 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 114.768 -1.105 . . . . 0.0 109.492 179.163 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 42.9 mt -51.08 -52.9 38.94 Favored 'General case' 0 C--N 1.32 -0.689 0 N-CA-C 108.692 -0.855 . . . . 0.0 108.692 178.78 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.2 -28.87 63.23 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 114.526 -1.215 . . . . 0.0 110.405 179.487 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.9 tt . . . . . 0 C--N 1.32 -0.682 0 CA-C-O 121.486 0.66 . . . . 0.0 109.731 -179.814 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.62 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.367 0 CA-C-O 120.789 0.328 . . . . 0.0 110.951 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.417 ' CD2' ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -36.55 -52.79 0.87 Allowed 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 121.654 0.74 . . . . 0.0 110.772 -179.129 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.613 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 12.1 p80 -72.69 -46.82 51.82 Favored 'General case' 0 C--N 1.306 -1.323 0 CA-C-N 115.095 -0.957 . . . . 0.0 109.865 179.498 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.613 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 2.6 tt -55.13 -29.17 57.14 Favored 'General case' 0 C--N 1.315 -0.909 0 CA-C-N 114.961 -1.018 . . . . 0.0 108.4 178.693 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.62 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.06 -50.73 70.81 Favored 'General case' 0 CA--C 1.51 -0.587 0 N-CA-C 108.211 -1.033 . . . . 0.0 108.211 178.894 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 11.0 mp -63.91 -38.5 91.33 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-N 114.942 -1.026 . . . . 0.0 108.47 178.212 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.12 -49.76 73.15 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.898 -1.046 . . . . 0.0 110.665 179.438 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.3 mp . . . . . 0 C--N 1.324 -0.51 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.275 -179.904 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.557 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.447 -0.598 0 CA-C-O 120.762 0.315 . . . . 0.0 110.623 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.523 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.4 OUTLIER -33.77 -45.75 0.19 Allowed 'General case' 0 C--N 1.327 -0.395 0 CA-C-O 121.502 0.668 . . . . 0.0 111.34 -179.097 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.612 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 13.6 p80 -82.53 -48.84 10.56 Favored 'General case' 0 C--N 1.305 -1.332 0 CA-C-N 114.963 -1.017 . . . . 0.0 110.847 -179.231 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.612 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 6.2 tt -57.61 -28.99 64.15 Favored 'General case' 0 C--N 1.317 -0.817 0 CA-C-N 114.892 -1.049 . . . . 0.0 108.865 179.357 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.557 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -75.05 -59.0 2.94 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.603 -1.18 . . . . 0.0 109.777 179.52 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -50.11 -39.83 44.03 Favored 'General case' 0 C--N 1.321 -0.631 0 CA-C-N 115.674 -0.694 . . . . 0.0 109.54 179.508 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.36 -49.56 75.77 Favored 'General case' 0 C--N 1.318 -0.789 0 CA-C-N 115.027 -0.988 . . . . 0.0 111.003 -179.772 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 55.0 mt . . . . . 0 C--N 1.32 -0.699 0 CA-C-N 115.872 -0.604 . . . . 0.0 111.295 -179.362 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.573 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.224 -0.277 0 N-CA-C 112.673 0.62 . . . . 0.0 112.673 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.503 ' CD1' ' N ' ' A' ' 18' ' ' HIS . 3.8 pp -41.53 -50.62 4.0 Favored 'General case' 0 C--N 1.322 -0.591 0 CA-C-O 121.551 0.691 . . . . 0.0 111.002 -178.425 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.708 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 4.7 p80 -60.89 -51.13 70.6 Favored 'General case' 0 C--N 1.309 -1.185 0 CA-C-N 114.873 -1.058 . . . . 0.0 110.029 179.719 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.708 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 34.6 tp -60.72 -32.51 71.77 Favored 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 114.622 -1.172 . . . . 0.0 108.634 178.683 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.573 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.15 -46.46 83.95 Favored 'General case' 0 C--N 1.319 -0.751 0 CA-C-N 114.797 -1.092 . . . . 0.0 109.229 179.242 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.58 -47.71 80.38 Favored 'General case' 0 C--N 1.318 -0.77 0 CA-C-N 114.965 -1.016 . . . . 0.0 108.891 178.663 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.45 -43.05 93.23 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.104 -0.953 . . . . 0.0 109.684 179.159 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.9 tp . . . . . 0 C--N 1.326 -0.449 0 CA-C-N 115.621 -0.718 . . . . 0.0 109.608 179.557 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.586 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.222 -0.353 0 N-CA-C 112.315 0.487 . . . . 0.0 112.315 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.512 HD13 ' CG ' ' A' ' 18' ' ' HIS . 1.7 pp -32.07 -48.5 0.17 Allowed 'General case' 0 CA--C 1.512 -0.518 0 CA-C-O 121.269 0.557 . . . . 0.0 110.989 -177.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.519 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 3.4 m-70 -59.49 -63.59 1.25 Allowed 'General case' 0 C--N 1.31 -1.13 0 CA-C-N 115.123 -0.944 . . . . 0.0 110.047 179.373 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.3 tm? -60.03 -26.84 66.42 Favored 'General case' 0 C--N 1.321 -0.654 0 CA-C-N 114.205 -1.362 . . . . 0.0 109.402 -179.569 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.586 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -66.38 -58.24 5.71 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.015 -0.993 . . . . 0.0 109.806 179.372 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.9 tp -56.34 -45.51 80.36 Favored 'General case' 0 C--N 1.319 -0.755 0 CA-C-N 115.142 -0.936 . . . . 0.0 109.666 179.685 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.74 -30.23 60.87 Favored 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.13 -0.941 . . . . 0.0 111.452 -179.538 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.323 -0.544 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.863 -179.249 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.476 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.367 0 CA-C-O 120.467 0.175 . . . . 0.0 110.909 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.508 ' HG ' ' CD2' ' A' ' 18' ' ' HIS . 1.3 pp -36.34 -44.43 0.42 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 121.61 0.719 . . . . 0.0 110.005 -179.358 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.508 ' CD2' ' HG ' ' A' ' 17' ' ' LEU . 17.0 m-70 -61.03 -62.79 1.6 Allowed 'General case' 0 C--N 1.314 -0.978 0 CA-C-N 114.684 -1.144 . . . . 0.0 109.884 178.923 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.45 -30.28 64.9 Favored 'General case' 0 C--N 1.32 -0.708 0 CA-C-N 114.301 -1.318 . . . . 0.0 109.218 179.668 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.67 -62.16 1.75 Allowed 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 114.969 -1.014 . . . . 0.0 109.975 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.8 mp -50.82 -52.54 40.22 Favored 'General case' 0 C--N 1.318 -0.787 0 CA-C-N 115.508 -0.769 . . . . 0.0 111.037 179.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.86 -41.49 45.52 Favored 'General case' 0 C--N 1.32 -0.701 0 CA-C-N 115.227 -0.897 . . . . 0.0 111.718 -178.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.444 ' N ' HD13 ' A' ' 23' ' ' LEU . 10.1 mp . . . . . 0 C--N 1.317 -0.833 0 CA-C-O 121.182 0.515 . . . . 0.0 111.204 -178.561 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.607 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.22 -0.457 0 N-CA-C 112.166 0.432 . . . . 0.0 112.166 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.443 ' HG ' ' H ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -39.42 -64.38 0.47 Allowed 'General case' 0 C--N 1.317 -0.816 0 CA-C-O 121.843 0.83 . . . . 0.0 111.966 -178.218 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.638 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 4.6 p80 -54.04 -45.73 71.72 Favored 'General case' 0 C--N 1.304 -1.411 0 CA-C-N 114.176 -1.375 . . . . 0.0 111.092 -178.572 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.638 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 35.0 tp -70.27 -30.66 67.74 Favored 'General case' 0 C--N 1.316 -0.887 0 CA-C-N 114.979 -1.01 . . . . 0.0 108.837 179.873 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -58.18 -55.84 29.76 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-N 114.957 -1.02 . . . . 0.0 109.097 179.822 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 22.7 mt -56.36 -52.96 62.63 Favored 'General case' 0 C--N 1.321 -0.657 0 N-CA-C 109.037 -0.727 . . . . 0.0 109.037 178.579 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.46 -49.56 72.16 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.001 -1.0 . . . . 0.0 110.674 -179.827 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.41 ' N ' ' O ' ' A' ' 19' ' ' LEU . 8.4 tt . . . . . 0 C--N 1.321 -0.657 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.292 -179.751 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.423 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.437 -1.078 0 N-CA-C 112.105 0.409 . . . . 0.0 112.105 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.533 ' HG ' ' H ' ' A' ' 18' ' ' HIS . 3.0 pp -39.5 -47.4 1.86 Allowed 'General case' 0 CA--C 1.511 -0.539 0 CA-C-N 115.893 -0.594 . . . . 0.0 111.036 -178.291 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.533 ' H ' ' HG ' ' A' ' 17' ' ' LEU . 15.6 m-70 -58.41 -59.19 5.74 Favored 'General case' 0 C--N 1.314 -0.971 0 CA-C-O 121.871 0.843 . . . . 0.0 109.303 179.161 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -55.23 -29.51 58.15 Favored 'General case' 0 C--N 1.318 -0.789 0 CA-C-N 114.072 -1.422 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.423 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -69.52 -62.15 1.5 Allowed 'General case' 0 C--N 1.32 -0.714 0 CA-C-N 115.261 -0.882 . . . . 0.0 109.942 179.735 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.6 mp -60.08 -48.14 82.98 Favored 'General case' 0 C--N 1.319 -0.761 0 CA-C-N 115.637 -0.71 . . . . 0.0 109.834 179.623 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.52 -37.23 70.16 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 115.053 -0.976 . . . . 0.0 110.94 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 46.9 tp . . . . . 0 C--N 1.326 -0.456 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 -179.993 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.491 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 CA--C 1.513 -0.448 0 N-CA-C 109.995 -0.372 . . . . 0.0 109.995 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.479 ' C ' ' O ' ' A' ' 16' ' ' ALA . 0.3 OUTLIER -32.63 -47.76 0.17 Allowed 'General case' 0 C--N 1.322 -0.593 0 CA-C-O 121.739 0.78 . . . . 0.0 109.374 179.814 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.44 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 10.5 m-70 -73.21 -57.32 4.1 Favored 'General case' 0 C--N 1.315 -0.912 0 CA-C-N 114.643 -1.162 . . . . 0.0 110.541 179.572 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.1 tp -50.71 -31.99 18.15 Favored 'General case' 0 C--N 1.317 -0.848 0 CA-C-N 114.798 -1.092 . . . . 0.0 109.283 -179.712 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.491 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.91 -57.39 4.01 Favored 'General case' 0 C--N 1.316 -0.852 0 CA-C-N 114.981 -1.009 . . . . 0.0 109.524 179.543 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 23.6 tp -56.74 -46.01 81.62 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-N 115.355 -0.839 . . . . 0.0 109.185 179.032 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.05 -33.91 65.42 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.167 -0.924 . . . . 0.0 109.957 179.556 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.6 mt . . . . . 0 C--N 1.315 -0.913 0 CA-C-O 121.677 0.751 . . . . 0.0 109.722 179.184 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.469 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.44 -0.929 0 CA-C-O 121.204 0.526 . . . . 0.0 110.622 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 12.4 tp -40.72 -53.62 2.77 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-N 115.152 -0.931 . . . . 0.0 110.013 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.506 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 19.9 m-70 -61.6 -51.47 68.4 Favored 'General case' 0 C--N 1.313 -1.017 0 CA-C-N 114.636 -1.165 . . . . 0.0 109.663 179.778 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.78 -33.91 57.38 Favored 'General case' 0 C--N 1.315 -0.911 0 CA-C-N 113.709 -1.587 . . . . 0.0 108.872 179.81 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -72.83 -48.28 39.16 Favored 'General case' 0 C--N 1.32 -0.709 0 CA-C-N 114.643 -1.162 . . . . 0.0 109.527 179.395 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.5 mp -55.26 -57.02 13.53 Favored 'General case' 0 C--N 1.318 -0.774 0 CA-C-N 115.139 -0.937 . . . . 0.0 109.324 178.865 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.83 -40.52 66.49 Favored 'General case' 0 C--N 1.321 -0.636 0 CA-C-N 115.417 -0.811 . . . . 0.0 110.027 179.76 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 55.3 tp . . . . . 0 C--N 1.322 -0.602 0 CA-C-N 115.538 -0.756 . . . . 0.0 109.787 179.643 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.334 0 CA-C-O 120.818 0.342 . . . . 0.0 111.811 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.518 ' HG ' ' H ' ' A' ' 18' ' ' HIS . 1.7 pp -42.9 -48.04 5.75 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-O 121.514 0.673 . . . . 0.0 111.474 -178.582 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.707 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 2.5 p80 -65.18 -47.55 76.58 Favored 'General case' 0 C--N 1.309 -1.189 0 CA-C-N 115.083 -0.962 . . . . 0.0 109.955 -179.791 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.707 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 2.2 tp -56.33 -36.07 68.31 Favored 'General case' 0 C--N 1.315 -0.894 0 N-CA-C 107.543 -1.28 . . . . 0.0 107.543 177.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -62.25 -50.09 73.1 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 113.607 -1.633 . . . . 0.0 108.287 178.726 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.2 tt -59.98 -49.71 76.62 Favored 'General case' 0 C--N 1.321 -0.64 0 N-CA-C 108.181 -1.044 . . . . 0.0 108.181 178.109 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.87 -40.17 60.18 Favored 'General case' 0 C--N 1.324 -0.505 0 CA-C-N 115.169 -0.923 . . . . 0.0 109.593 178.827 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 12.1 tp . . . . . 0 C--N 1.327 -0.404 0 N-CA-C 108.949 -0.76 . . . . 0.0 108.949 178.968 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.52 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.223 -0.292 0 N-CA-C 112.596 0.591 . . . . 0.0 112.596 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.538 ' HG ' ' H ' ' A' ' 18' ' ' HIS . 3.5 pp -37.11 -49.44 0.88 Allowed 'General case' 0 C--N 1.323 -0.546 0 CA-C-O 121.501 0.667 . . . . 0.0 111.892 -177.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.651 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 6.1 p80 -71.96 -48.04 48.0 Favored 'General case' 0 C--N 1.307 -1.269 0 CA-C-N 114.914 -1.039 . . . . 0.0 109.729 -179.712 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.651 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 2.1 tt -56.98 -31.36 64.97 Favored 'General case' 0 C--N 1.313 -0.989 0 CA-C-N 114.322 -1.308 . . . . 0.0 108.42 179.083 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.52 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.68 -44.67 95.65 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 114.844 -1.071 . . . . 0.0 108.718 178.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.7 mp -67.45 -47.39 70.29 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 115.189 -0.914 . . . . 0.0 108.634 178.229 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.84 -42.77 85.09 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 115.273 -0.876 . . . . 0.0 110.371 179.407 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 CA-C-N 115.875 -0.602 . . . . 0.0 109.818 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.606 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.221 -0.431 0 N-CA-C 109.713 -0.477 . . . . 0.0 109.713 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.614 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -40.87 -45.96 2.63 Favored 'General case' 0 CA--C 1.517 -0.316 0 CA-C-O 121.578 0.704 . . . . 0.0 109.352 179.838 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.614 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 14.3 m-70 -62.98 -56.93 12.83 Favored 'General case' 0 C--N 1.314 -0.958 0 CA-C-N 114.91 -1.041 . . . . 0.0 108.902 178.252 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 23' ' ' LEU . 0.3 OUTLIER -53.86 -30.44 45.62 Favored 'General case' 0 C--N 1.317 -0.845 0 CA-C-N 114.295 -1.32 . . . . 0.0 108.765 178.944 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -65.1 -53.55 43.64 Favored 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 115.053 -0.976 . . . . 0.0 108.876 178.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 9.5 mp -60.92 -36.81 80.26 Favored 'General case' 0 C--N 1.32 -0.701 0 N-CA-C 108.476 -0.935 . . . . 0.0 108.476 178.343 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.23 -38.02 86.92 Favored 'General case' 0 C--N 1.317 -0.807 0 CA-C-N 114.929 -1.032 . . . . 0.0 109.54 178.887 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.444 ' N ' ' O ' ' A' ' 19' ' ' LEU . 12.8 tp . . . . . 0 C--N 1.326 -0.418 0 CA-C-N 115.349 -0.842 . . . . 0.0 110.408 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.591 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.447 -0.622 0 CA-C-O 120.353 0.12 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.462 ' C ' ' O ' ' A' ' 16' ' ' ALA . 0.8 OUTLIER -31.88 -51.48 0.23 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-O 121.653 0.74 . . . . 0.0 110.327 -179.366 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.547 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 8.7 m-70 -68.66 -57.21 6.03 Favored 'General case' 0 C--N 1.311 -1.106 0 CA-C-N 114.448 -1.251 . . . . 0.0 110.378 179.795 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 14.4 tp -53.68 -28.98 36.57 Favored 'General case' 0 C--N 1.315 -0.898 0 CA-C-N 114.539 -1.209 . . . . 0.0 109.131 179.872 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.591 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -70.62 -50.08 40.75 Favored 'General case' 0 C--N 1.32 -0.701 0 CA-C-N 114.867 -1.061 . . . . 0.0 108.513 179.256 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.6 tt -57.66 -42.78 84.18 Favored 'General case' 0 C--N 1.318 -0.785 0 CA-C-N 115.286 -0.87 . . . . 0.0 108.654 178.593 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.63 -35.9 81.06 Favored 'General case' 0 C--N 1.324 -0.513 0 CA-C-N 114.994 -1.003 . . . . 0.0 110.449 179.637 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 9.5 mt . . . . . 0 C--N 1.323 -0.571 0 CA-C-N 115.647 -0.706 . . . . 0.0 109.983 -179.86 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.46 0.062 0 CA-C-O 120.754 0.311 . . . . 0.0 111.511 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.441 ' CD2' ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -35.98 -44.63 0.38 Allowed 'General case' 0 C--N 1.323 -0.576 0 CA-C-O 121.486 0.66 . . . . 0.0 110.679 -179.144 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.659 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 5.4 p80 -71.58 -54.33 10.82 Favored 'General case' 0 C--N 1.309 -1.167 0 CA-C-N 115.198 -0.91 . . . . 0.0 110.188 179.855 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.659 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -56.24 -29.92 61.68 Favored 'General case' 0 C--N 1.317 -0.827 0 CA-C-N 115.345 -0.843 . . . . 0.0 108.859 178.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.524 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.8 -62.22 1.7 Allowed 'General case' 0 C--N 1.322 -0.588 0 CA-C-N 114.692 -1.14 . . . . 0.0 109.173 179.132 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -55.73 -36.61 67.45 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.6 -0.727 . . . . 0.0 109.301 179.167 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.46 -47.2 82.46 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-N 115.089 -0.96 . . . . 0.0 109.997 179.394 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.9 mm? . . . . . 0 C--N 1.322 -0.616 0 CA-C-N 115.409 -0.814 . . . . 0.0 110.064 179.835 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.45 -0.447 0 N-CA-C 108.643 -0.873 . . . . 0.0 108.643 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.582 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -39.58 -44.85 1.52 Allowed 'General case' 0 CA--C 1.513 -0.46 0 CA-C-N 115.237 -0.892 . . . . 0.0 109.764 179.475 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.582 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 17.7 m-70 -64.12 -58.13 7.55 Favored 'General case' 0 C--N 1.313 -0.987 0 CA-C-N 115.238 -0.892 . . . . 0.0 109.196 178.879 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.55 -32.98 30.28 Favored 'General case' 0 C--N 1.316 -0.867 0 CA-C-N 114.545 -1.207 . . . . 0.0 108.447 179.133 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -74.65 -50.19 18.63 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 114.714 -1.13 . . . . 0.0 108.934 178.911 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.442 ' N ' ' O ' ' A' ' 17' ' ' LEU . 4.9 tt -55.36 -42.03 73.34 Favored 'General case' 0 C--N 1.32 -0.695 0 CA-C-N 115.266 -0.879 . . . . 0.0 109.024 178.727 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.25 -46.68 72.67 Favored 'General case' 0 C--N 1.322 -0.625 0 CA-C-N 115.742 -0.663 . . . . 0.0 109.567 179.007 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 52.3 mt . . . . . 0 C--N 1.321 -0.643 0 CA-C-N 115.543 -0.753 . . . . 0.0 109.912 179.291 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.514 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.449 -0.514 0 CA-C-O 120.459 0.171 . . . . 0.0 110.912 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' LEU . . . . . 0.591 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -30.2 -45.17 0.06 Allowed 'General case' 0 CA--C 1.514 -0.426 0 O-C-N 124.013 0.82 . . . . 0.0 110.539 -179.001 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' HIS . . . . . 0.591 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 7.3 m-70 -71.36 -61.79 1.64 Allowed 'General case' 0 C--N 1.311 -1.084 0 CA-C-N 114.739 -1.119 . . . . 0.0 110.052 179.32 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.6 tt -53.29 -28.21 26.91 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 114.675 -1.148 . . . . 0.0 109.452 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.514 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.49 -50.79 19.71 Favored 'General case' 0 C--N 1.32 -0.691 0 CA-C-N 114.855 -1.066 . . . . 0.0 108.791 179.408 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.8 mt -56.73 -53.78 53.83 Favored 'General case' 0 C--N 1.322 -0.59 0 N-CA-C 108.565 -0.902 . . . . 0.0 108.565 178.815 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.35 -29.93 61.99 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 114.7 -1.137 . . . . 0.0 110.243 178.94 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.323 -0.554 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 179.707 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.8 mttm . . . . . 0 N--CA 1.488 1.448 0 N-CA-C 108.792 -0.818 . . . . 0.0 108.792 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.5 mmtp -146.72 98.43 3.06 Favored 'General case' 0 C--N 1.326 -0.429 0 N-CA-C 109.758 -0.46 . . . . 0.0 109.758 179.557 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -72.5 60.18 0.46 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.124 -179.793 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 22.1 mt -48.46 -57.33 6.27 Favored 'General case' 0 CA--C 1.511 -0.537 0 CA-C-O 121.624 0.726 . . . . 0.0 109.628 179.854 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.499 ' CD1' ' H ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -43.18 -48.29 6.44 Favored 'General case' 0 C--N 1.314 -0.964 0 CA-C-N 114.224 -1.353 . . . . 0.0 109.998 179.93 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 10' ' ' HIS . . . -70.9 -43.91 67.33 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-N 114.974 -1.012 . . . . 0.0 109.925 179.451 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.424 ' HG ' ' N ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -56.83 -43.91 81.53 Favored 'General case' 0 C--N 1.321 -0.663 0 CA-C-N 115.587 -0.733 . . . . 0.0 109.517 179.338 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.424 ' N ' ' HG ' ' A' ' 7' ' ' LEU . . . -65.49 -55.05 20.01 Favored 'General case' 0 C--N 1.319 -0.72 0 CA-C-N 115.095 -0.957 . . . . 0.0 110.598 179.636 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 mm? -62.72 -61.25 2.55 Favored 'General case' 0 C--N 1.317 -0.823 0 CA-C-N 114.621 -1.172 . . . . 0.0 111.556 -179.592 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.501 ' O ' ' N ' ' A' ' 12' ' ' LEU . 46.0 t60 -49.75 -71.35 0.07 Allowed 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.977 -1.01 . . . . 0.0 112.029 -178.396 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 97.9 m-70 -65.03 63.12 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.585 0 CA-C-N 115.958 -0.564 . . . . 0.0 111.552 -178.466 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.501 ' N ' ' O ' ' A' ' 10' ' ' HIS . 3.7 mt -94.64 -61.21 1.54 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.646 -0.706 . . . . 0.0 109.217 178.652 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.07 141.62 31.6 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 115.316 -0.856 . . . . 0.0 108.982 178.416 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.457 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER 166.97 -42.18 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 123.369 0.418 . . . . 0.0 111.441 -179.83 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.496 ' CD1' ' H ' ' A' ' 15' ' ' LEU . 2.0 mp -69.7 -22.36 63.41 Favored 'General case' 0 C--N 1.314 -0.945 0 CA-C-O 121.343 0.592 . . . . 0.0 110.36 -178.874 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 17' ' ' LEU . . . -67.33 -63.91 0.96 Allowed 'General case' 0 C--N 1.319 -0.748 0 CA-C-N 115.099 -0.955 . . . . 0.0 112.042 -178.564 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.44 ' HG ' ' O ' ' A' ' 14' ' ' HIS . 0.0 OUTLIER -33.19 -51.28 0.32 Allowed 'General case' 0 C--N 1.323 -0.547 0 CA-C-N 115.658 -0.701 . . . . 0.0 111.022 -178.512 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.457 ' CD2' ' O ' ' A' ' 14' ' ' HIS . 74.2 m-70 -61.77 -60.42 3.68 Favored 'General case' 0 C--N 1.309 -1.186 0 CA-C-N 114.791 -1.095 . . . . 0.0 110.679 -179.691 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.473 ' HG ' ' N ' ' A' ' 20' ' ' ALA . 0.1 OUTLIER -54.76 -37.75 66.37 Favored 'General case' 0 C--N 1.315 -0.913 0 CA-C-N 114.344 -1.298 . . . . 0.0 109.24 -179.374 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.473 ' N ' ' HG ' ' A' ' 19' ' ' LEU . . . -62.57 -54.94 32.23 Favored 'General case' 0 C--N 1.314 -0.973 0 CA-C-N 114.357 -1.292 . . . . 0.0 109.407 179.26 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.502 ' O ' ' N ' ' A' ' 25' ' ' LYS . 12.3 mt -56.41 -50.37 71.81 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 115.265 -0.88 . . . . 0.0 109.152 178.889 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.62 -43.79 72.54 Favored 'General case' 0 C--N 1.322 -0.594 0 CA-C-N 114.892 -1.049 . . . . 0.0 110.87 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.27 -55.75 7.43 Favored 'General case' 0 C--N 1.324 -0.534 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.603 -179.903 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -60.89 -36.66 79.8 Favored 'General case' 0 C--N 1.323 -0.583 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.221 -179.87 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.502 ' N ' ' O ' ' A' ' 21' ' ' LEU . 5.6 tptm 56.75 -161.18 0.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.114 -179.63 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.776 0 CA-C-O 118.393 -0.813 . . . . 0.0 109.771 179.612 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 46.3 mttp . . . . . 0 N--CA 1.491 1.591 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER -55.21 146.16 19.57 Favored 'General case' 0 C--O 1.236 0.35 0 N-CA-C 109.042 -0.725 . . . . 0.0 109.042 178.72 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -66.68 53.09 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 CA-C-O 120.784 0.325 . . . . 0.0 111.078 -179.115 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 2' ' ' LYS . 4.6 mp -55.57 -64.99 0.67 Allowed 'General case' 0 CA--C 1.513 -0.462 0 CA-C-O 121.427 0.632 . . . . 0.0 109.564 179.445 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 16.0 mt -48.41 -55.93 9.51 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-N 114.463 -1.244 . . . . 0.0 109.422 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -48.65 -46.15 39.59 Favored 'General case' 0 C--N 1.321 -0.649 0 CA-C-N 114.365 -1.288 . . . . 0.0 110.272 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.3 mp -66.27 -61.51 1.98 Allowed 'General case' 0 C--N 1.318 -0.803 0 CA-C-N 115.41 -0.814 . . . . 0.0 109.367 179.195 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -45.56 -53.27 9.31 Favored 'General case' 0 C--N 1.318 -0.762 0 CA-C-N 114.548 -1.206 . . . . 0.0 110.072 179.667 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.4 mt -49.37 -68.21 0.2 Allowed 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 114.477 -1.238 . . . . 0.0 110.46 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -58.55 -45.82 88.16 Favored 'General case' 0 C--N 1.317 -0.839 0 CA-C-N 114.992 -1.003 . . . . 0.0 111.276 -179.053 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 35.8 m-70 -68.16 50.53 0.06 Allowed 'General case' 0 C--N 1.322 -0.618 0 CA-C-N 116.213 -0.448 . . . . 0.0 112.024 -178.454 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 23.8 mt -54.51 -44.33 72.63 Favored 'General case' 0 C--N 1.327 -0.406 0 N-CA-C 108.659 -0.867 . . . . 0.0 108.659 178.418 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.614 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . 58.9 -171.14 0.12 Allowed 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 114.286 -1.325 . . . . 0.0 111.107 179.275 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.446 ' HA ' ' CD2' ' A' ' 17' ' ' LEU . 2.3 m-70 70.77 -29.74 0.19 Allowed 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.423 -179.184 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.614 ' H ' ' C ' ' A' ' 13' ' ' ALA . 5.8 mt -82.51 -8.34 59.62 Favored 'General case' 0 C--N 1.315 -0.903 0 CA-C-N 115.188 -0.914 . . . . 0.0 110.785 -179.915 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.554 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -104.92 -38.19 6.72 Favored 'General case' 0 C--N 1.322 -0.608 0 N-CA-C 113.145 0.795 . . . . 0.0 113.145 -178.148 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.46 ' CD1' ' N ' ' A' ' 18' ' ' HIS . 2.7 pp -40.59 -51.89 2.92 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 121.677 0.751 . . . . 0.0 111.23 -178.283 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.632 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 4.8 p80 -70.39 -43.94 69.04 Favored 'General case' 0 C--N 1.306 -1.319 0 CA-C-N 114.902 -1.045 . . . . 0.0 109.53 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.632 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -56.78 -30.19 63.4 Favored 'General case' 0 C--N 1.314 -0.948 0 CA-C-N 114.452 -1.249 . . . . 0.0 108.044 178.331 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.554 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.55 -56.7 15.47 Favored 'General case' 0 C--N 1.323 -0.556 0 CA-C-N 115.054 -0.976 . . . . 0.0 108.927 178.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.7 mt -56.68 -47.14 80.52 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 115.389 -0.823 . . . . 0.0 109.16 178.591 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.82 -34.56 73.23 Favored 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 115.096 -0.956 . . . . 0.0 109.753 179.07 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 19' ' ' LEU . 6.0 tt -79.15 -27.95 42.79 Favored 'General case' 0 C--N 1.32 -0.716 0 CA-C-N 115.493 -0.776 . . . . 0.0 109.617 179.713 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.527 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -78.68 -33.17 47.19 Favored 'General case' 0 C--N 1.323 -0.551 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.752 -179.827 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 53.9 -122.42 1.99 Allowed 'General case' 0 C--N 1.322 -0.618 0 N-CA-C 109.873 -0.417 . . . . 0.0 109.873 -179.172 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.44 ' C ' ' HZ3' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.215 -0.736 0 CA-C-O 118.099 -0.953 . . . . 0.0 110.612 179.692 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 16.6 mmtm . . . . . 0 N--CA 1.488 1.433 0 N-CA-C 108.931 -0.766 . . . . 0.0 108.931 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.3 mmtp -139.97 -120.79 0.12 Allowed 'General case' 0 C--N 1.33 -0.244 0 N-CA-C 109.818 -0.438 . . . . 0.0 109.818 179.855 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -44.59 -24.88 0.22 Allowed 'General case' 0 N--CA 1.467 0.383 0 O-C-N 123.276 0.36 . . . . 0.0 111.208 179.927 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -42.45 -41.76 3.03 Favored 'General case' 0 C--N 1.324 -0.502 0 CA-C-O 121.384 0.612 . . . . 0.0 109.472 179.41 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 41.5 tp -45.08 -50.26 11.11 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 115.021 -0.99 . . . . 0.0 109.735 179.519 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.6 -43.18 99.45 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 115.612 -0.722 . . . . 0.0 109.977 179.662 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 15.7 tp -61.2 -44.54 97.11 Favored 'General case' 0 C--N 1.321 -0.659 0 CA-C-N 115.218 -0.901 . . . . 0.0 109.44 179.5 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.91 -51.77 24.06 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-N 115.019 -0.991 . . . . 0.0 110.713 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 39.5 tp -43.93 -72.47 0.06 Allowed 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 114.213 -1.358 . . . . 0.0 112.821 -178.801 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.477 ' O ' ' N ' ' A' ' 12' ' ' LEU . 20.3 t60 -80.38 -72.54 0.41 Allowed 'General case' 0 C--N 1.323 -0.587 0 N-CA-C 113.653 0.983 . . . . 0.0 113.653 -176.767 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 52.9 m-70 -49.9 83.63 0.0 OUTLIER 'General case' 0 C--N 1.319 -0.725 0 N-CA-C 112.664 0.616 . . . . 0.0 112.664 -176.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.477 ' N ' ' O ' ' A' ' 10' ' ' HIS . 28.2 mt -87.16 -47.39 8.91 Favored 'General case' 0 CA--C 1.518 -0.262 0 CA-C-O 121.3 0.571 . . . . 0.0 110.201 179.035 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -40.93 140.95 0.66 Allowed 'General case' 0 C--N 1.321 -0.648 0 CA-C-N 114.641 -1.163 . . . . 0.0 112.01 -178.59 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 23.9 m-70 -66.55 -52.39 46.18 Favored 'General case' 0 C--N 1.323 -0.565 0 CA-C-N 114.939 -1.028 . . . . 0.0 111.434 179.874 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.595 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 13.2 mt -72.62 -4.17 29.26 Favored 'General case' 0 C--N 1.316 -0.848 0 CA-C-N 115.2 -0.909 . . . . 0.0 110.948 -178.825 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.507 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -106.4 -52.51 2.78 Favored 'General case' 0 C--N 1.314 -0.946 0 CA-C-N 115.574 -0.739 . . . . 0.0 112.528 -178.752 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.525 ' CD1' ' N ' ' A' ' 18' ' ' HIS . 3.8 pp -43.6 -51.79 6.71 Favored 'General case' 0 C--N 1.321 -0.664 0 CA-C-O 121.518 0.675 . . . . 0.0 112.138 -177.711 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.68 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 4.3 p80 -62.31 -45.72 91.99 Favored 'General case' 0 C--N 1.303 -1.429 0 CA-C-N 115.259 -0.882 . . . . 0.0 110.498 -179.35 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.68 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.6 OUTLIER -65.69 -32.02 73.35 Favored 'General case' 0 C--N 1.312 -1.044 0 CA-C-N 114.821 -1.081 . . . . 0.0 108.686 179.336 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.507 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -59.26 -50.85 72.42 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 115.024 -0.989 . . . . 0.0 109.787 179.705 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 52.2 tp -58.45 -52.76 64.28 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-N 115.349 -0.841 . . . . 0.0 109.145 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.12 -41.39 71.64 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.302 -0.863 . . . . 0.0 110.221 179.74 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.419 ' HB2' ' O ' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -61.27 -55.48 31.43 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.569 -0.741 . . . . 0.0 109.563 179.662 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.22 -55.57 30.64 Favored 'General case' 0 C--N 1.321 -0.669 0 CA-C-N 115.668 -0.696 . . . . 0.0 109.803 179.503 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.553 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . 0.1 OUTLIER 178.45 128.22 0.06 Allowed 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.475 -0.784 . . . . 0.0 110.038 179.574 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.786 0 CA-C-O 118.085 -0.96 . . . . 0.0 110.187 179.384 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 30.5 mmtp . . . . . 0 N--CA 1.484 1.274 0 N-CA-C 108.815 -0.809 . . . . 0.0 108.815 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 20.3 mtpp -91.92 -41.05 10.81 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-O 120.892 0.377 . . . . 0.0 110.047 179.641 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -71.1 70.53 0.54 Allowed 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.813 -179.238 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 21.0 mt -113.86 -83.92 0.6 Allowed 'General case' 0 C--N 1.328 -0.363 0 CA-C-O 121.224 0.535 . . . . 0.0 110.507 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -50.72 -48.97 58.73 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.371 -0.831 . . . . 0.0 110.678 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -47.46 -43.98 24.62 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-N 115.31 -0.859 . . . . 0.0 110.399 -179.61 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.42 ' O ' ' N ' ' A' ' 11' ' ' HIS . 8.4 mp -65.28 -62.13 1.72 Allowed 'General case' 0 C--N 1.32 -0.68 0 CA-C-N 115.391 -0.822 . . . . 0.0 109.401 179.262 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -43.8 -53.08 6.23 Favored 'General case' 0 C--N 1.321 -0.668 0 CA-C-N 114.739 -1.119 . . . . 0.0 109.182 179.337 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.456 ' O ' ' HB2' ' A' ' 12' ' ' LEU . 14.6 tp -58.02 -64.43 0.91 Allowed 'General case' 0 C--N 1.318 -0.765 0 CA-C-N 114.22 -1.354 . . . . 0.0 110.109 179.251 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.402 ' HA ' ' CB ' ' A' ' 20' ' ' ALA . 71.2 t60 -49.36 -33.39 13.42 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 115.382 -0.826 . . . . 0.0 110.63 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.42 ' N ' ' O ' ' A' ' 7' ' ' LEU . 88.2 m-70 -95.18 14.29 22.61 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 116.056 -0.52 . . . . 0.0 112.15 -179.28 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.456 ' HB2' ' O ' ' A' ' 9' ' ' LEU . 4.8 mt -67.34 -60.67 2.39 Favored 'General case' 0 N--CA 1.465 0.31 0 N-CA-C 108.914 -0.773 . . . . 0.0 108.914 178.707 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -160.49 158.01 28.57 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.021 -0.99 . . . . 0.0 109.618 179.215 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -54.37 -31.98 55.97 Favored 'General case' 0 C--N 1.322 -0.603 0 CA-C-O 121.286 0.565 . . . . 0.0 109.968 179.505 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.48 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 17.7 mt -66.32 -9.52 33.79 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 114.942 -1.026 . . . . 0.0 109.127 179.201 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.511 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -114.62 -39.68 3.73 Favored 'General case' 0 C--N 1.321 -0.651 0 CA-C-N 114.896 -1.047 . . . . 0.0 110.899 -179.058 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.599 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.4 OUTLIER -38.18 -46.46 1.06 Allowed 'General case' 0 C--N 1.322 -0.602 0 CA-C-O 121.528 0.68 . . . . 0.0 111.051 -179.037 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.658 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 8.8 p80 -73.58 -49.25 27.23 Favored 'General case' 0 C--N 1.31 -1.132 0 CA-C-N 114.797 -1.092 . . . . 0.0 109.991 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.658 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 1.5 tm? -57.24 -29.08 63.48 Favored 'General case' 0 C--N 1.318 -0.801 0 CA-C-N 114.849 -1.069 . . . . 0.0 108.345 179.352 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.511 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -71.33 -48.74 48.49 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 114.768 -1.105 . . . . 0.0 109.492 179.163 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 42.9 mt -51.08 -52.9 38.94 Favored 'General case' 0 C--N 1.32 -0.689 0 N-CA-C 108.692 -0.855 . . . . 0.0 108.692 178.78 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.2 -28.87 63.23 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 114.526 -1.215 . . . . 0.0 110.405 179.487 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.9 tt -82.31 -47.65 12.12 Favored 'General case' 0 C--N 1.32 -0.682 0 CA-C-O 121.486 0.66 . . . . 0.0 109.731 -179.814 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -64.38 -47.12 80.44 Favored 'General case' 0 C--N 1.322 -0.621 0 CA-C-N 114.913 -1.04 . . . . 0.0 109.946 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.52 ' HZ2' ' C ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -73.1 143.15 47.48 Favored 'General case' 0 C--N 1.318 -0.784 0 CA-C-N 115.661 -0.7 . . . . 0.0 110.617 179.945 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.52 ' C ' ' HZ2' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.816 0 CA-C-O 118.58 -0.724 . . . . 0.0 109.059 179.103 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.487 1.415 0 N-CA-C 108.619 -0.882 . . . . 0.0 108.619 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -52.72 139.77 25.48 Favored 'General case' 0 C--O 1.235 0.34 0 CA-C-N 116.097 -0.501 . . . . 0.0 111.16 -179.363 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -80.09 2.27 24.66 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.129 179.247 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 21.0 tp -42.46 -41.18 2.84 Favored 'General case' 0 CA--C 1.518 -0.267 0 CA-C-N 115.607 -0.724 . . . . 0.0 109.784 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.467 ' N ' ' CD1' ' A' ' 5' ' ' LEU . 7.6 mp -47.54 -57.38 5.48 Favored 'General case' 0 C--N 1.315 -0.909 0 CA-C-N 114.92 -1.036 . . . . 0.0 109.472 179.626 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.58 -40.45 71.99 Favored 'General case' 0 C--N 1.322 -0.628 0 CA-C-N 114.459 -1.246 . . . . 0.0 110.541 179.871 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 28.9 tp -67.25 -44.63 78.93 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.264 179.87 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.4 -54.21 15.55 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.142 -0.936 . . . . 0.0 110.567 -179.898 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.3 mt -52.85 -69.27 0.12 Allowed 'General case' 0 C--N 1.319 -0.742 0 CA-C-N 114.967 -1.015 . . . . 0.0 111.512 -179.127 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.654 ' CG ' ' H ' ' A' ' 11' ' ' HIS . 69.6 t60 -85.7 -179.14 6.8 Favored 'General case' 0 C--N 1.318 -0.769 0 CA-C-N 115.363 -0.835 . . . . 0.0 111.387 -178.308 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.654 ' H ' ' CG ' ' A' ' 10' ' ' HIS . 41.0 m-70 75.4 -9.0 1.47 Allowed 'General case' 0 C--O 1.234 0.277 0 CA-C-N 115.519 -0.764 . . . . 0.0 111.993 179.135 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.519 ' CD1' ' N ' ' A' ' 13' ' ' ALA . 1.2 pp -52.09 -49.72 63.02 Favored 'General case' 0 C--N 1.326 -0.447 0 C-N-CA 120.23 -0.588 . . . . 0.0 110.344 -179.787 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.612 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . 51.46 178.38 0.02 OUTLIER 'General case' 0 C--N 1.321 -0.651 0 CA-C-N 115.292 -0.867 . . . . 0.0 110.607 -179.747 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 18.9 m80 70.73 -48.01 0.65 Allowed 'General case' 0 CA--C 1.507 -0.707 0 CA-C-O 122.589 1.185 . . . . 0.0 109.148 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.612 ' H ' ' C ' ' A' ' 13' ' ' ALA . 58.3 mt -73.97 -12.38 60.62 Favored 'General case' 0 C--N 1.3 -1.578 0 CA-C-N 113.102 -1.863 . . . . 0.0 108.951 178.753 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.62 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -97.73 -37.33 9.92 Favored 'General case' 0 C--N 1.32 -0.68 0 CA-C-N 114.942 -1.026 . . . . 0.0 110.951 -179.63 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.417 ' CD2' ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -36.55 -52.79 0.87 Allowed 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 121.654 0.74 . . . . 0.0 110.772 -179.129 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.613 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 12.1 p80 -72.69 -46.82 51.82 Favored 'General case' 0 C--N 1.306 -1.323 0 CA-C-N 115.095 -0.957 . . . . 0.0 109.865 179.498 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.613 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 2.6 tt -55.13 -29.17 57.14 Favored 'General case' 0 C--N 1.315 -0.909 0 CA-C-N 114.961 -1.018 . . . . 0.0 108.4 178.693 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.62 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.06 -50.73 70.81 Favored 'General case' 0 CA--C 1.51 -0.587 0 N-CA-C 108.211 -1.033 . . . . 0.0 108.211 178.894 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 25' ' ' LYS . 11.0 mp -63.91 -38.5 91.33 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-N 114.942 -1.026 . . . . 0.0 108.47 178.212 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -63.12 -49.76 73.15 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.898 -1.046 . . . . 0.0 110.665 179.438 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.3 mp -61.81 -59.83 4.55 Favored 'General case' 0 C--N 1.324 -0.51 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.275 -179.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.427 ' O ' ' CB ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.62 -23.86 67.4 Favored 'General case' 0 C--N 1.317 -0.838 0 CA-C-N 115.156 -0.929 . . . . 0.0 109.961 179.788 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.476 ' N ' ' O ' ' A' ' 21' ' ' LEU . 8.9 tmtm? 82.37 133.05 0.05 Allowed 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 115.04 -0.982 . . . . 0.0 109.371 -179.387 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.216 -0.681 0 CA-C-O 117.896 -1.05 . . . . 0.0 109.903 -179.734 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 12.5 mmtm . . . . . 0 N--CA 1.49 1.54 0 N-CA-C 108.582 -0.896 . . . . 0.0 108.582 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.596 ' CG ' ' N ' ' A' ' 3' ' ' ALA . 10.9 tttp 62.12 163.72 0.09 Allowed 'General case' 0 N--CA 1.464 0.238 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.323 -179.422 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . 0.596 ' N ' ' CG ' ' A' ' 2' ' ' LYS . . . -67.09 95.0 0.37 Allowed 'General case' 0 N--CA 1.45 -0.458 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 178.005 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 53.9 tp -149.94 -64.0 0.21 Allowed 'General case' 0 C--N 1.326 -0.424 0 CA-C-O 121.234 0.54 . . . . 0.0 109.865 -178.652 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -45.89 -43.57 13.78 Favored 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 115.481 -0.782 . . . . 0.0 109.774 179.726 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.95 -46.31 78.6 Favored 'General case' 0 C--N 1.318 -0.78 0 CA-C-N 115.575 -0.739 . . . . 0.0 109.673 179.264 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 mt -67.71 -44.83 76.74 Favored 'General case' 0 C--N 1.324 -0.533 0 N-CA-C 108.846 -0.798 . . . . 0.0 108.846 179.081 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -56.18 -52.69 63.47 Favored 'General case' 0 C--N 1.321 -0.669 0 CA-C-N 114.55 -1.205 . . . . 0.0 109.572 179.202 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 70.3 tp -51.54 -61.11 2.45 Favored 'General case' 0 C--N 1.314 -0.966 0 CA-C-N 114.508 -1.223 . . . . 0.0 110.866 -179.619 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.3 m170 -136.03 92.89 2.85 Favored 'General case' 0 C--N 1.323 -0.576 0 CA-C-O 121.848 0.832 . . . . 0.0 112.541 -179.785 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.486 ' O ' ' NE2' ' A' ' 14' ' ' HIS . 5.4 p80 -94.73 22.79 5.97 Favored 'General case' 0 C--N 1.32 -0.682 0 CA-C-N 113.97 -1.468 . . . . 0.0 109.608 178.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 2.1 mt -71.9 -71.42 0.28 Allowed 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.969 0.414 . . . . 0.0 111.383 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.556 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . -94.42 -34.26 12.81 Favored 'General case' 0 C--N 1.319 -0.753 0 CA-C-N 115.59 -0.732 . . . . 0.0 111.699 -178.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.487 ' HB2' ' O ' ' A' ' 13' ' ' ALA . 20.5 m-70 75.12 -44.65 0.54 Allowed 'General case' 0 N--CA 1.469 0.481 0 CA-C-O 122.139 0.971 . . . . 0.0 108.824 -178.408 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.556 ' H ' ' C ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER -68.26 -25.74 65.33 Favored 'General case' 0 C--N 1.308 -1.224 0 CA-C-N 113.705 -1.589 . . . . 0.0 108.662 179.011 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.557 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -98.16 -35.5 10.36 Favored 'General case' 0 C--N 1.309 -1.194 0 CA-C-N 114.021 -1.445 . . . . 0.0 110.623 -179.916 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.523 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.4 OUTLIER -33.77 -45.75 0.19 Allowed 'General case' 0 C--N 1.327 -0.395 0 CA-C-O 121.502 0.668 . . . . 0.0 111.34 -179.097 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.612 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 13.6 p80 -82.53 -48.84 10.56 Favored 'General case' 0 C--N 1.305 -1.332 0 CA-C-N 114.963 -1.017 . . . . 0.0 110.847 -179.231 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.612 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 6.2 tt -57.61 -28.99 64.15 Favored 'General case' 0 C--N 1.317 -0.817 0 CA-C-N 114.892 -1.049 . . . . 0.0 108.865 179.357 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.557 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -75.05 -59.0 2.94 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.603 -1.18 . . . . 0.0 109.777 179.52 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -50.11 -39.83 44.03 Favored 'General case' 0 C--N 1.321 -0.631 0 CA-C-N 115.674 -0.694 . . . . 0.0 109.54 179.508 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.36 -49.56 75.77 Favored 'General case' 0 C--N 1.318 -0.789 0 CA-C-N 115.027 -0.988 . . . . 0.0 111.003 -179.772 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 55.0 mt -83.38 -46.9 12.02 Favored 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 115.872 -0.604 . . . . 0.0 111.295 -179.362 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.405 ' N ' ' O ' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -59.65 -51.58 69.19 Favored 'General case' 0 C--N 1.315 -0.896 0 CA-C-N 115.283 -0.871 . . . . 0.0 111.701 -178.701 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 tmtt? -84.53 167.6 16.19 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 121.011 0.434 . . . . 0.0 110.921 -179.097 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.211 -0.937 0 CA-C-O 118.444 -0.789 . . . . 0.0 109.79 179.833 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 23.2 mmtp . . . . . 0 N--CA 1.489 1.51 0 N-CA-C 108.976 -0.75 . . . . 0.0 108.976 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.428 ' C ' ' H ' ' A' ' 4' ' ' LEU . 7.3 mtpp -74.75 165.66 24.86 Favored 'General case' 0 C--O 1.236 0.386 0 N-CA-C 109.802 -0.444 . . . . 0.0 109.802 179.301 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -69.99 49.11 0.1 Allowed 'General case' 0 C--N 1.323 -0.558 0 N-CA-C 109.776 -0.453 . . . . 0.0 109.776 178.876 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.428 ' H ' ' C ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -77.85 -64.54 1.13 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 121.325 0.583 . . . . 0.0 110.246 -179.541 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 26.1 tp -42.09 -43.65 3.34 Favored 'General case' 0 C--N 1.322 -0.623 0 CA-C-N 115.114 -0.948 . . . . 0.0 109.674 179.814 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.53 ' O ' ' HB2' ' A' ' 10' ' ' HIS . . . -48.14 -51.3 25.45 Favored 'General case' 0 C--N 1.318 -0.772 0 CA-C-N 114.915 -1.039 . . . . 0.0 109.927 179.409 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 mt -59.85 -46.75 88.31 Favored 'General case' 0 C--N 1.324 -0.53 0 CA-C-O 121.613 0.72 . . . . 0.0 109.674 179.528 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -44.64 -54.54 6.05 Favored 'General case' 0 C--N 1.317 -0.847 0 CA-C-N 114.707 -1.133 . . . . 0.0 110.493 -179.733 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -85.73 -3.92 59.02 Favored 'General case' 0 C--N 1.314 -0.939 0 CA-C-N 114.776 -1.102 . . . . 0.0 111.374 -179.194 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.689 ' CD2' ' H ' ' A' ' 11' ' ' HIS . 28.7 t60 -80.48 -136.44 0.03 OUTLIER 'General case' 0 N--CA 1.465 0.296 0 CA-C-O 120.914 0.388 . . . . 0.0 110.577 -179.892 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.689 ' H ' ' CD2' ' A' ' 10' ' ' HIS . 96.5 m-70 54.14 41.82 31.84 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.6 -0.727 . . . . 0.0 111.667 179.235 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 14' ' ' HIS . 10.9 mp -72.96 -35.27 66.91 Favored 'General case' 0 CA--C 1.513 -0.444 0 N-CA-C 108.692 -0.855 . . . . 0.0 108.692 178.165 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.553 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . 28.46 -90.45 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 114.645 -1.161 . . . . 0.0 111.779 179.495 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.456 ' N ' ' O ' ' A' ' 12' ' ' LEU . 33.1 m-70 -41.03 -40.07 1.36 Allowed 'General case' 0 C--N 1.323 -0.576 0 CA-C-O 121.418 0.627 . . . . 0.0 111.008 -179.876 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.587 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 4.5 mt -93.37 -4.17 51.98 Favored 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.974 -1.012 . . . . 0.0 111.515 -178.51 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.573 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -118.35 -46.14 2.6 Favored 'General case' 0 C--N 1.318 -0.784 0 N-CA-C 112.673 0.62 . . . . 0.0 112.673 -179.011 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.553 ' N ' ' O ' ' A' ' 13' ' ' ALA . 3.8 pp -41.53 -50.62 4.0 Favored 'General case' 0 C--N 1.322 -0.591 0 CA-C-O 121.551 0.691 . . . . 0.0 111.002 -178.425 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.708 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 4.7 p80 -60.89 -51.13 70.6 Favored 'General case' 0 C--N 1.309 -1.185 0 CA-C-N 114.873 -1.058 . . . . 0.0 110.029 179.719 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.708 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 34.6 tp -60.72 -32.51 71.77 Favored 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 114.622 -1.172 . . . . 0.0 108.634 178.683 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.573 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.15 -46.46 83.95 Favored 'General case' 0 C--N 1.319 -0.751 0 CA-C-N 114.797 -1.092 . . . . 0.0 109.229 179.242 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.58 -47.71 80.38 Favored 'General case' 0 C--N 1.318 -0.77 0 CA-C-N 114.965 -1.016 . . . . 0.0 108.891 178.663 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.45 -43.05 93.23 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.104 -0.953 . . . . 0.0 109.684 179.159 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.9 tp -60.99 -47.52 86.06 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.621 -0.718 . . . . 0.0 109.608 179.557 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.608 ' O ' ' CB ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -63.55 -49.13 74.66 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 115.322 -0.854 . . . . 0.0 109.331 179.321 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.608 ' CB ' ' O ' ' A' ' 24' ' ' LYS . 0.0 OUTLIER 122.27 141.7 0.0 OUTLIER 'General case' 0 N--CA 1.469 0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.721 179.576 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.462 ' N ' ' HG2' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.795 0 CA-C-O 118.067 -0.968 . . . . 0.0 109.985 179.607 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.487 1.396 0 N-CA-C 109.428 -0.582 . . . . 0.0 109.428 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.74 118.98 22.75 Favored 'General case' 0 C--O 1.236 0.38 0 C-N-CA 120.713 -0.395 . . . . 0.0 110.122 179.76 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -163.12 94.99 0.84 Allowed 'General case' 0 C--N 1.33 -0.248 0 C-N-CA 121.141 -0.224 . . . . 0.0 110.869 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.408 ' O ' ' HB3' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -107.86 -75.76 0.63 Allowed 'General case' 0 C--N 1.328 -0.366 0 N-CA-C 109.177 -0.675 . . . . 0.0 109.177 179.315 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 40.0 tp -50.98 -51.33 53.8 Favored 'General case' 0 C--N 1.317 -0.816 0 N-CA-C 108.998 -0.741 . . . . 0.0 108.998 178.66 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 11' ' ' HIS . . . -57.28 -40.8 78.49 Favored 'General case' 0 C--N 1.323 -0.554 0 CA-C-N 115.07 -0.968 . . . . 0.0 110.054 179.522 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.519 ' HA ' ' HA ' ' A' ' 11' ' ' HIS . 13.0 tp -57.23 -46.36 83.03 Favored 'General case' 0 C--N 1.327 -0.381 0 N-CA-C 108.654 -0.869 . . . . 0.0 108.654 179.157 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.24 -53.47 57.9 Favored 'General case' 0 C--N 1.315 -0.897 0 CA-C-N 115.263 -0.88 . . . . 0.0 109.016 178.516 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.2 mp -56.23 -74.35 0.05 OUTLIER 'General case' 0 C--N 1.318 -0.795 0 CA-C-N 114.421 -1.263 . . . . 0.0 111.475 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 10.1 t-160 -160.47 33.32 0.16 Allowed 'General case' 0 N--CA 1.469 0.484 0 N-CA-C 112.035 0.383 . . . . 0.0 112.035 -178.656 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.519 ' HA ' ' HA ' ' A' ' 7' ' ' LEU . 4.3 m170 69.25 -88.19 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 CA-C-N 116.441 -0.345 . . . . 0.0 111.283 179.501 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 58.3 mt -152.09 -50.93 0.11 Allowed 'General case' 0 C--N 1.326 -0.418 0 CA-C-O 121.674 0.75 . . . . 0.0 109.673 -179.565 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.402 ' O ' ' N ' ' A' ' 16' ' ' ALA . . . 48.23 -109.21 0.29 Allowed 'General case' 0 C--N 1.318 -0.786 0 CA-C-N 114.701 -1.136 . . . . 0.0 110.637 -179.443 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.651 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -54.84 -22.91 16.05 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.723 -0.217 . . . . 0.0 111.104 -179.709 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 7.5 mt -93.2 -8.93 40.99 Favored 'General case' 0 C--N 1.316 -0.869 0 N-CA-C 109.395 -0.594 . . . . 0.0 109.395 179.332 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.586 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -92.16 -52.73 4.56 Favored 'General case' 0 C--N 1.321 -0.658 0 CA-C-N 115.427 -0.806 . . . . 0.0 112.315 -179.048 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.512 HD13 ' CG ' ' A' ' 18' ' ' HIS . 1.7 pp -32.07 -48.5 0.17 Allowed 'General case' 0 CA--C 1.512 -0.518 0 CA-C-O 121.269 0.557 . . . . 0.0 110.989 -177.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.651 ' NE2' ' O ' ' A' ' 14' ' ' HIS . 3.4 m-70 -59.49 -63.59 1.25 Allowed 'General case' 0 C--N 1.31 -1.13 0 CA-C-N 115.123 -0.944 . . . . 0.0 110.047 179.373 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.3 tm? -60.03 -26.84 66.42 Favored 'General case' 0 C--N 1.321 -0.654 0 CA-C-N 114.205 -1.362 . . . . 0.0 109.402 -179.569 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.586 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -66.38 -58.24 5.71 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.015 -0.993 . . . . 0.0 109.806 179.372 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.9 tp -56.34 -45.51 80.36 Favored 'General case' 0 C--N 1.319 -0.755 0 CA-C-N 115.142 -0.936 . . . . 0.0 109.666 179.685 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.74 -30.23 60.87 Favored 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.13 -0.941 . . . . 0.0 111.452 -179.538 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -98.18 -44.69 6.49 Favored 'General case' 0 C--N 1.323 -0.544 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.863 -179.249 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 13.8 mtpp -63.36 -61.92 2.02 Favored 'General case' 0 C--N 1.317 -0.826 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.479 -179.585 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.415 ' HZ3' ' HG2' ' A' ' 25' ' ' LYS . 2.1 ttpp -98.59 -167.25 1.47 Allowed 'General case' 0 C--N 1.317 -0.837 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.514 -179.482 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.217 -0.628 0 CA-C-O 117.857 -1.068 . . . . 0.0 109.518 -179.77 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.5 tttm . . . . . 0 N--CA 1.485 1.31 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.483 ' C ' ' H ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER -119.27 -54.65 2.19 Favored 'General case' 0 C--N 1.33 -0.275 0 N-CA-C 109.869 -0.419 . . . . 0.0 109.869 179.607 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -69.13 49.27 0.08 Allowed 'General case' 0 C--N 1.326 -0.45 0 CA-C-O 121.025 0.441 . . . . 0.0 109.942 179.049 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.483 ' H ' ' C ' ' A' ' 2' ' ' LYS . 7.4 tt -87.76 -70.32 0.64 Allowed 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.32 -179.532 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.526 ' H ' ' CD2' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -46.88 -45.62 20.56 Favored 'General case' 0 C--N 1.323 -0.554 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.047 -179.869 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -54.9 -43.45 73.25 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 115.152 -0.931 . . . . 0.0 109.766 179.353 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.55 ' O ' ' N ' ' A' ' 11' ' ' HIS . 1.7 tt -55.36 -62.93 1.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 CA-C-N 115.184 -0.916 . . . . 0.0 108.735 179.141 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.13 -53.8 38.38 Favored 'General case' 0 C--N 1.318 -0.768 0 CA-C-N 114.85 -1.068 . . . . 0.0 109.205 178.306 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 38.7 tp -41.69 -65.84 0.41 Allowed 'General case' 0 C--N 1.32 -0.675 0 CA-C-N 114.428 -1.26 . . . . 0.0 110.754 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.586 ' O ' ' N ' ' A' ' 12' ' ' LEU . 0.2 OUTLIER -159.2 42.96 0.23 Allowed 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 115.975 -0.557 . . . . 0.0 111.081 -179.86 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.55 ' N ' ' O ' ' A' ' 7' ' ' LEU . 0.7 OUTLIER 52.44 -78.06 0.01 OUTLIER 'General case' 0 N--CA 1.467 0.408 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.854 179.513 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.586 ' N ' ' O ' ' A' ' 10' ' ' HIS . 1.7 mt -78.64 -30.55 46.47 Favored 'General case' 0 C--N 1.322 -0.616 0 N-CA-C 108.376 -0.972 . . . . 0.0 108.376 178.396 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.578 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . 61.99 -43.77 0.16 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 114.601 -1.181 . . . . 0.0 111.862 179.477 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.535 ' H ' ' C ' ' A' ' 12' ' ' LEU . 0.0 OUTLIER 77.27 -30.88 0.17 Allowed 'General case' 0 C--N 1.323 -0.551 0 N-CA-C 108.464 -0.939 . . . . 0.0 108.464 -177.844 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.578 ' H ' ' C ' ' A' ' 13' ' ' ALA . 11.4 mt -77.32 -7.84 56.68 Favored 'General case' 0 C--N 1.318 -0.803 0 N-CA-C 107.138 -1.43 . . . . 0.0 107.138 176.186 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.476 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -87.12 -46.3 9.9 Favored 'General case' 0 C--N 1.322 -0.606 0 CA-C-N 114.265 -1.334 . . . . 0.0 110.909 -179.556 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.508 ' HG ' ' CD2' ' A' ' 18' ' ' HIS . 1.3 pp -36.34 -44.43 0.42 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 121.61 0.719 . . . . 0.0 110.005 -179.358 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.508 ' CD2' ' HG ' ' A' ' 17' ' ' LEU . 17.0 m-70 -61.03 -62.79 1.6 Allowed 'General case' 0 C--N 1.314 -0.978 0 CA-C-N 114.684 -1.144 . . . . 0.0 109.884 178.923 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.45 -30.28 64.9 Favored 'General case' 0 C--N 1.32 -0.708 0 CA-C-N 114.301 -1.318 . . . . 0.0 109.218 179.668 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.476 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.67 -62.16 1.75 Allowed 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 114.969 -1.014 . . . . 0.0 109.975 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.8 mp -50.82 -52.54 40.22 Favored 'General case' 0 C--N 1.318 -0.787 0 CA-C-N 115.508 -0.769 . . . . 0.0 111.037 179.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.86 -41.49 45.52 Favored 'General case' 0 C--N 1.32 -0.701 0 CA-C-N 115.227 -0.897 . . . . 0.0 111.718 -178.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.444 ' N ' HD13 ' A' ' 23' ' ' LEU . 10.1 mp -90.83 -46.17 8.37 Favored 'General case' 0 C--N 1.317 -0.833 0 CA-C-O 121.182 0.515 . . . . 0.0 111.204 -178.561 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.81 -47.89 83.06 Favored 'General case' 0 C--N 1.317 -0.808 0 CA-C-N 115.558 -0.746 . . . . 0.0 111.409 -178.796 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.5 tmtm? -54.0 131.65 40.9 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-O 121.216 0.531 . . . . 0.0 110.766 -179.031 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.774 0 CA-C-O 117.587 -1.197 . . . . 0.0 108.891 179.105 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.396 0 N-CA-C 108.528 -0.915 . . . . 0.0 108.528 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.6 mmtm -108.08 -43.51 4.39 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.393 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 53.7 34.16 18.29 Favored 'General case' 0 N--CA 1.466 0.333 0 N-CA-C 109.229 -0.656 . . . . 0.0 109.229 -179.142 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 3.9 mt -53.3 -63.72 1.05 Allowed 'General case' 0 CA--C 1.51 -0.581 0 CA-C-N 115.144 -0.934 . . . . 0.0 110.146 -179.866 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.515 ' H ' ' CD2' ' A' ' 5' ' ' LEU . 0.3 OUTLIER -46.72 -44.86 19.18 Favored 'General case' 0 C--N 1.315 -0.903 0 CA-C-N 114.523 -1.217 . . . . 0.0 109.593 -179.805 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -64.4 -46.89 81.3 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.103 -0.953 . . . . 0.0 109.612 179.394 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 8.0 tt -59.75 -59.9 4.7 Favored 'General case' 0 C--N 1.322 -0.601 0 CA-C-N 115.429 -0.805 . . . . 0.0 109.045 179.095 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -45.0 -50.69 10.51 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 114.863 -1.062 . . . . 0.0 109.317 178.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 7.7 tt -57.02 -57.88 10.63 Favored 'General case' 0 C--N 1.312 -1.061 0 CA-C-N 114.21 -1.359 . . . . 0.0 109.238 179.174 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 44.7 t60 -53.05 -48.67 67.46 Favored 'General case' 0 C--N 1.32 -0.689 0 CA-C-N 114.981 -1.009 . . . . 0.0 110.3 179.562 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.49 ' CE1' ' HB2' ' A' ' 15' ' ' LEU . 0.5 OUTLIER -177.6 -129.07 0.01 OUTLIER 'General case' 0 C--N 1.322 -0.593 0 CA-C-N 115.417 -0.81 . . . . 0.0 109.52 179.605 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.464 ' N ' ' CG ' ' A' ' 11' ' ' HIS . 0.3 OUTLIER -167.34 -77.17 0.02 OUTLIER 'General case' 0 C--N 1.331 -0.223 0 C-N-CA 120.088 -0.645 . . . . 0.0 111.594 179.899 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.56 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . -72.77 -171.84 0.91 Allowed 'General case' 0 C--N 1.316 -0.854 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.715 -178.309 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.452 ' HB2' ' O ' ' A' ' 13' ' ' ALA . 29.6 m170 71.26 -44.4 0.59 Allowed 'General case' 0 CA--C 1.501 -0.911 0 CA-C-N 114.836 -1.075 . . . . 0.0 110.379 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.56 ' H ' ' C ' ' A' ' 13' ' ' ALA . 5.4 mt -105.31 -5.08 20.83 Favored 'General case' 0 C--N 1.302 -1.47 0 CA-C-N 114.367 -1.288 . . . . 0.0 110.311 -179.352 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.607 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -93.02 -61.34 1.6 Allowed 'General case' 0 C--N 1.313 -1.013 0 CA-C-N 115.272 -0.876 . . . . 0.0 112.166 -179.017 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.448 ' CD2' ' H ' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -39.42 -64.38 0.47 Allowed 'General case' 0 C--N 1.317 -0.816 0 CA-C-O 121.843 0.83 . . . . 0.0 111.966 -178.218 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.638 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 4.6 p80 -54.04 -45.73 71.72 Favored 'General case' 0 C--N 1.304 -1.411 0 CA-C-N 114.176 -1.375 . . . . 0.0 111.092 -178.572 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.638 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 35.0 tp -70.27 -30.66 67.74 Favored 'General case' 0 C--N 1.316 -0.887 0 CA-C-N 114.979 -1.01 . . . . 0.0 108.837 179.873 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -58.18 -55.84 29.76 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-N 114.957 -1.02 . . . . 0.0 109.097 179.822 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 22.7 mt -56.36 -52.96 62.63 Favored 'General case' 0 C--N 1.321 -0.657 0 N-CA-C 109.037 -0.727 . . . . 0.0 109.037 178.579 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.46 -49.56 72.16 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.001 -1.0 . . . . 0.0 110.674 -179.827 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.41 ' N ' ' O ' ' A' ' 19' ' ' LEU . 8.4 tt -67.22 -49.32 64.96 Favored 'General case' 0 C--N 1.321 -0.657 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.292 -179.751 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.0 ttpp -57.36 -49.08 77.3 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-N 115.906 -0.588 . . . . 0.0 109.585 179.681 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.55 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . 0.3 OUTLIER -66.78 -52.69 41.09 Favored 'General case' 0 C--N 1.319 -0.73 0 CA-C-N 115.344 -0.844 . . . . 0.0 109.42 179.431 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.491 ' C ' ' HZ3' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.219 -0.551 0 CA-C-O 118.668 -0.682 . . . . 0.0 110.636 179.709 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.467 ' O ' ' N ' ' A' ' 3' ' ' ALA . 1.2 mttm . . . . . 0 N--CA 1.487 1.412 0 N-CA-C 108.487 -0.931 . . . . 0.0 108.487 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.413 ' O ' ' N ' ' A' ' 4' ' ' LEU . 1.5 mmtp 65.21 -53.47 0.34 Allowed 'General case' 0 N--CA 1.464 0.231 0 CA-C-N 116.583 -0.28 . . . . 0.0 110.694 -179.917 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . 0.467 ' N ' ' O ' ' A' ' 1' ' ' LYS . . . -66.37 52.0 0.04 OUTLIER 'General case' 0 C--O 1.233 0.191 0 CA-C-O 120.935 0.397 . . . . 0.0 110.69 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.413 ' N ' ' O ' ' A' ' 2' ' ' LYS . 6.4 mt -148.21 -84.67 0.1 Allowed 'General case' 0 C--N 1.327 -0.38 0 N-CA-C 109.005 -0.739 . . . . 0.0 109.005 179.564 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.517 ' H ' ' CD2' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -49.64 -48.78 49.04 Favored 'General case' 0 C--N 1.322 -0.615 0 CA-C-O 121.453 0.644 . . . . 0.0 109.454 178.891 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.83 -38.86 73.21 Favored 'General case' 0 C--N 1.323 -0.571 0 CA-C-N 115.171 -0.922 . . . . 0.0 109.796 179.392 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.2 tp -70.3 -41.24 73.6 Favored 'General case' 0 C--N 1.322 -0.596 0 N-CA-C 109.207 -0.664 . . . . 0.0 109.207 179.052 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.51 -61.75 1.92 Allowed 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 115.08 -0.964 . . . . 0.0 110.448 179.545 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.601 ' O ' ' CB ' ' A' ' 10' ' ' HIS . 5.7 tp -63.75 -34.85 78.81 Favored 'General case' 0 C--N 1.318 -0.775 0 CA-C-N 115.181 -0.918 . . . . 0.0 109.732 179.903 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.601 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 13.1 t-160 109.43 113.0 0.0 OUTLIER 'General case' 0 N--CA 1.468 0.455 0 O-C-N 124.409 1.068 . . . . 0.0 109.808 -179.563 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.58 47.8 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.697 -0.683 . . . . 0.0 110.132 179.901 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.505 ' H ' ' C ' ' A' ' 10' ' ' HIS . 1.3 tp -95.69 -36.75 11.09 Favored 'General case' 0 C--N 1.322 -0.605 0 CA-C-N 115.437 -0.801 . . . . 0.0 109.513 179.761 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -84.71 -173.8 4.92 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.12 -0.946 . . . . 0.0 111.098 -179.85 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.44 ' C ' ' N ' ' A' ' 16' ' ' ALA . 32.8 m170 -43.72 -34.66 1.58 Allowed 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.339 -0.846 . . . . 0.0 112.121 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mt -52.93 -15.75 0.85 Allowed 'General case' 0 C--N 1.316 -0.851 0 CA-C-O 121.566 0.698 . . . . 0.0 109.606 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.44 ' N ' ' C ' ' A' ' 14' ' ' HIS . . . -67.92 -64.1 0.93 Allowed 'General case' 0 N--CA 1.437 -1.078 0 CA-C-N 114.634 -1.166 . . . . 0.0 112.105 -179.264 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.533 ' HG ' ' H ' ' A' ' 18' ' ' HIS . 3.0 pp -39.5 -47.4 1.86 Allowed 'General case' 0 CA--C 1.511 -0.539 0 CA-C-N 115.893 -0.594 . . . . 0.0 111.036 -178.291 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.533 ' H ' ' HG ' ' A' ' 17' ' ' LEU . 15.6 m-70 -58.41 -59.19 5.74 Favored 'General case' 0 C--N 1.314 -0.971 0 CA-C-O 121.871 0.843 . . . . 0.0 109.303 179.161 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -55.23 -29.51 58.15 Favored 'General case' 0 C--N 1.318 -0.789 0 CA-C-N 114.072 -1.422 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.423 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -69.52 -62.15 1.5 Allowed 'General case' 0 C--N 1.32 -0.714 0 CA-C-N 115.261 -0.882 . . . . 0.0 109.942 179.735 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.6 mp -60.08 -48.14 82.98 Favored 'General case' 0 C--N 1.319 -0.761 0 CA-C-N 115.637 -0.71 . . . . 0.0 109.834 179.623 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.52 -37.23 70.16 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 115.053 -0.976 . . . . 0.0 110.94 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 46.9 tp -58.09 -49.4 77.07 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.527 ' C ' ' HG3' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.38 -61.39 2.26 Favored 'General case' 0 C--N 1.323 -0.548 0 N-CA-C 108.354 -0.98 . . . . 0.0 108.354 178.152 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.61 ' CD ' ' H ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -165.06 -83.87 0.02 OUTLIER 'General case' 0 C--N 1.322 -0.615 0 CA-C-N 114.476 -1.238 . . . . 0.0 109.607 179.43 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.61 ' H ' ' CD ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.787 0 CA-C-O 118.187 -0.911 . . . . 0.0 109.35 179.645 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.483 1.201 0 N-CA-C 109.655 -0.498 . . . . 0.0 109.655 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER 48.75 -98.09 0.05 OUTLIER 'General case' 0 C--N 1.327 -0.392 0 N-CA-C 112.642 0.608 . . . . 0.0 112.642 178.925 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -50.4 80.99 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.213 0 N-CA-C 113.208 0.818 . . . . 0.0 113.208 -177.752 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.478 ' O ' ' HB3' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -152.75 -90.41 0.05 Allowed 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.385 -0.969 . . . . 0.0 108.385 177.872 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.9 mp -57.57 -60.76 3.18 Favored 'General case' 0 C--N 1.314 -0.938 0 CA-C-O 121.901 0.858 . . . . 0.0 108.841 178.461 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.46 -29.19 58.24 Favored 'General case' 0 C--N 1.317 -0.808 0 CA-C-N 114.137 -1.392 . . . . 0.0 110.361 179.287 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.478 ' HB3' ' O ' ' A' ' 4' ' ' LEU . 27.9 tp -63.48 -58.14 7.98 Favored 'General case' 0 CA--C 1.513 -0.478 0 N-CA-C 108.963 -0.755 . . . . 0.0 108.963 179.657 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -53.74 -53.09 57.04 Favored 'General case' 0 C--N 1.319 -0.736 0 CA-C-N 115.229 -0.896 . . . . 0.0 108.89 178.695 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.459 ' O ' ' N ' ' A' ' 12' ' ' LEU . 2.0 tm? -53.58 -46.3 70.27 Favored 'General case' 0 C--N 1.318 -0.766 0 CA-C-N 114.401 -1.272 . . . . 0.0 110.266 179.644 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -35.87 3.67 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 115.98 -0.554 . . . . 0.0 110.822 -179.382 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.676 ' C ' ' H ' ' A' ' 13' ' ' ALA . 65.6 m-70 -70.18 -27.75 64.76 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 116.002 -0.545 . . . . 0.0 110.722 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.499 ' O ' ' C ' ' A' ' 13' ' ' ALA . 47.5 tp 70.97 -32.08 0.24 Allowed 'General case' 0 N--CA 1.471 0.617 0 CA-C-O 121.26 0.552 . . . . 0.0 109.626 -178.536 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.676 ' H ' ' C ' ' A' ' 11' ' ' HIS . . . 5.35 -102.73 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.557 0 CA-C-N 114.319 -1.31 . . . . 0.0 112.768 179.784 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.486 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.5 OUTLIER 71.39 -29.59 0.2 Allowed 'General case' 0 CA--C 1.512 -0.517 0 N-CA-C 109.499 -0.556 . . . . 0.0 109.499 -178.186 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.63 ' H ' ' C ' ' A' ' 13' ' ' ALA . 7.7 tp -79.46 -28.35 41.57 Favored 'General case' 0 C--N 1.32 -0.702 0 N-CA-C 107.764 -1.199 . . . . 0.0 107.764 178.023 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.491 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -56.18 -58.51 7.64 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 114.238 -1.347 . . . . 0.0 109.995 179.938 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.479 ' C ' ' O ' ' A' ' 16' ' ' ALA . 0.3 OUTLIER -32.63 -47.76 0.17 Allowed 'General case' 0 C--N 1.322 -0.593 0 CA-C-O 121.739 0.78 . . . . 0.0 109.374 179.814 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.486 ' CD2' ' O ' ' A' ' 14' ' ' HIS . 10.5 m-70 -73.21 -57.32 4.1 Favored 'General case' 0 C--N 1.315 -0.912 0 CA-C-N 114.643 -1.162 . . . . 0.0 110.541 179.572 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.1 tp -50.71 -31.99 18.15 Favored 'General case' 0 C--N 1.317 -0.848 0 CA-C-N 114.798 -1.092 . . . . 0.0 109.283 -179.712 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.491 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.91 -57.39 4.01 Favored 'General case' 0 C--N 1.316 -0.852 0 CA-C-N 114.981 -1.009 . . . . 0.0 109.524 179.543 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 23.6 tp -56.74 -46.01 81.62 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-N 115.355 -0.839 . . . . 0.0 109.185 179.032 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . 0.56 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . -56.05 -33.91 65.42 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.167 -0.924 . . . . 0.0 109.957 179.556 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.6 mt -80.88 -52.75 7.12 Favored 'General case' 0 C--N 1.315 -0.913 0 CA-C-O 121.677 0.751 . . . . 0.0 109.722 179.184 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.51 ' O ' ' C ' ' A' ' 25' ' ' LYS . 1.1 tmtm? -60.79 -47.41 86.47 Favored 'General case' 0 C--N 1.317 -0.823 0 CA-C-N 114.377 -1.283 . . . . 0.0 112.247 -178.85 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.638 ' CG ' ' H ' ' A' ' 26' ' ' ALA . 2.0 pttp -25.78 -78.79 0.01 OUTLIER 'General case' 0 N--CA 1.47 0.553 0 N-CA-C 112.028 0.381 . . . . 0.0 112.028 -177.416 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.638 ' H ' ' CG ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.217 -0.657 0 CA-C-O 117.87 -1.062 . . . . 0.0 109.227 -179.91 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.437 0 N-CA-C 108.772 -0.825 . . . . 0.0 108.772 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -132.72 139.92 47.85 Favored 'General case' 0 C--N 1.326 -0.442 0 N-CA-C 109.244 -0.65 . . . . 0.0 109.244 179.392 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -71.43 54.24 0.21 Allowed 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 109.495 -0.557 . . . . 0.0 109.495 179.437 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.1 mt -62.85 -67.35 0.43 Allowed 'General case' 0 CA--C 1.513 -0.457 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.073 -179.549 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -43.32 -53.35 5.3 Favored 'General case' 0 C--N 1.317 -0.83 0 CA-C-N 114.641 -1.163 . . . . 0.0 108.862 179.335 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.425 ' O ' ' N ' ' A' ' 10' ' ' HIS . . . -54.14 -51.14 65.22 Favored 'General case' 0 C--N 1.313 -0.98 0 CA-C-N 113.886 -1.506 . . . . 0.0 109.807 179.072 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 12.5 tp -57.33 -51.83 67.82 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 115.411 -0.813 . . . . 0.0 109.617 179.452 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.92 -56.68 11.15 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 115.247 -0.888 . . . . 0.0 109.504 179.686 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.2 mp -60.8 -61.77 2.35 Favored 'General case' 0 C--N 1.315 -0.917 0 CA-C-N 114.621 -1.172 . . . . 0.0 110.098 179.516 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.425 ' N ' ' O ' ' A' ' 6' ' ' ALA . 62.9 t60 -33.0 -41.2 0.06 Allowed 'General case' 0 C--N 1.32 -0.685 0 CA-C-N 114.351 -1.295 . . . . 0.0 112.244 -179.205 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 40.3 m-70 -54.44 111.21 0.74 Allowed 'General case' 0 C--N 1.319 -0.72 0 C-N-CA 120.688 -0.405 . . . . 0.0 110.348 -179.343 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.438 ' O ' ' CB ' ' A' ' 13' ' ' ALA . 2.9 mt -52.53 -46.28 66.66 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.609 -179.583 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.438 ' CB ' ' O ' ' A' ' 12' ' ' LEU . . . 85.86 -102.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 114.904 -1.044 . . . . 0.0 110.462 -179.419 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 91.1 m-70 -140.42 -67.09 0.43 Allowed 'General case' 0 N--CA 1.465 0.292 0 C-N-CA 120.542 -0.463 . . . . 0.0 112.126 -179.248 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 83.6 mt -51.49 -30.21 19.24 Favored 'General case' 0 CA--C 1.508 -0.655 0 CA-C-O 121.829 0.823 . . . . 0.0 109.654 -179.115 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.469 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -55.08 -55.18 33.96 Favored 'General case' 0 C--N 1.312 -1.044 0 CA-C-N 114.261 -1.336 . . . . 0.0 110.622 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 12.4 tp -40.72 -53.62 2.77 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-N 115.152 -0.931 . . . . 0.0 110.013 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.506 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 19.9 m-70 -61.6 -51.47 68.4 Favored 'General case' 0 C--N 1.313 -1.017 0 CA-C-N 114.636 -1.165 . . . . 0.0 109.663 179.778 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.78 -33.91 57.38 Favored 'General case' 0 C--N 1.315 -0.911 0 CA-C-N 113.709 -1.587 . . . . 0.0 108.872 179.81 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -72.83 -48.28 39.16 Favored 'General case' 0 C--N 1.32 -0.709 0 CA-C-N 114.643 -1.162 . . . . 0.0 109.527 179.395 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.5 mp -55.26 -57.02 13.53 Favored 'General case' 0 C--N 1.318 -0.774 0 CA-C-N 115.139 -0.937 . . . . 0.0 109.324 178.865 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.83 -40.52 66.49 Favored 'General case' 0 C--N 1.321 -0.636 0 CA-C-N 115.417 -0.811 . . . . 0.0 110.027 179.76 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 55.3 tp -64.75 -55.12 21.82 Favored 'General case' 0 C--N 1.322 -0.602 0 CA-C-N 115.538 -0.756 . . . . 0.0 109.787 179.643 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 25' ' ' LYS . 16.6 mtpp -60.51 -45.66 92.99 Favored 'General case' 0 C--N 1.321 -0.669 0 CA-C-N 115.514 -0.766 . . . . 0.0 110.383 179.775 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -31.68 -86.4 0.0 OUTLIER 'General case' 0 N--CA 1.468 0.427 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.75 -179.177 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.768 0 CA-C-O 118.401 -0.809 . . . . 0.0 110.295 -179.672 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.8 mtmp? . . . . . 0 N--CA 1.489 1.475 0 N-CA-C 108.367 -0.975 . . . . 0.0 108.367 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.438 ' C ' ' H ' ' A' ' 4' ' ' LEU . 39.7 mmtm -101.89 141.85 34.09 Favored 'General case' 0 C--N 1.33 -0.272 0 N-CA-C 109.746 -0.465 . . . . 0.0 109.746 179.17 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . 0.465 ' O ' ' N ' ' A' ' 7' ' ' LEU . . . -68.56 44.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.956 -179.266 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.438 ' H ' ' C ' ' A' ' 2' ' ' LYS . 10.8 mt -63.07 -62.82 1.45 Allowed 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.375 0.607 . . . . 0.0 109.873 179.67 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -45.39 -47.83 13.55 Favored 'General case' 0 C--N 1.319 -0.727 0 CA-C-N 114.918 -1.037 . . . . 0.0 109.479 179.326 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -66.01 -44.42 84.82 Favored 'General case' 0 C--N 1.322 -0.588 0 CA-C-N 114.739 -1.119 . . . . 0.0 109.994 179.204 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.514 ' HA ' ' HB2' ' A' ' 11' ' ' HIS . 30.8 tp -53.04 -49.63 65.93 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-O 121.668 0.747 . . . . 0.0 109.228 179.253 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.69 -55.13 19.05 Favored 'General case' 0 C--N 1.318 -0.791 0 CA-C-N 114.629 -1.169 . . . . 0.0 110.353 179.556 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.401 ' HB3' ' CE1' ' A' ' 10' ' ' HIS . 0.4 OUTLIER -35.82 -76.64 0.02 OUTLIER 'General case' 0 C--N 1.318 -0.799 0 CA-C-N 114.808 -1.087 . . . . 0.0 112.169 -179.148 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.543 ' O ' ' C ' ' A' ' 11' ' ' HIS . 0.0 OUTLIER -127.8 -61.71 1.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 112.176 0.435 . . . . 0.0 112.176 -178.665 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.543 ' C ' ' O ' ' A' ' 10' ' ' HIS . 16.2 m-70 -5.11 106.88 0.01 OUTLIER 'General case' 0 N--CA 1.47 0.559 0 O-C-N 124.213 0.946 . . . . 0.0 112.558 -178.397 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.431 ' H ' ' CB ' ' A' ' 16' ' ' ALA . 0.1 OUTLIER -157.25 -61.53 0.09 Allowed 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.38 -0.827 . . . . 0.0 108.778 179.311 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.06 -155.59 0.51 Allowed 'General case' 0 C--N 1.32 -0.697 0 CA-C-N 115.332 -0.849 . . . . 0.0 110.159 178.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.462 ' HA ' ' CD2' ' A' ' 17' ' ' LEU . 2.4 m-70 -52.23 -29.5 23.08 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.93 0.395 . . . . 0.0 110.593 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.601 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 32.3 mt -74.28 -7.86 54.22 Favored 'General case' 0 C--N 1.322 -0.616 0 CA-C-N 115.525 -0.761 . . . . 0.0 110.156 -179.764 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.431 ' CB ' ' H ' ' A' ' 12' ' ' LEU . . . -112.47 -44.93 3.3 Favored 'General case' 0 C--N 1.32 -0.715 0 CA-C-N 115.763 -0.653 . . . . 0.0 111.811 -178.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.518 ' HG ' ' H ' ' A' ' 18' ' ' HIS . 1.7 pp -42.9 -48.04 5.75 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-O 121.514 0.673 . . . . 0.0 111.474 -178.582 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.707 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 2.5 p80 -65.18 -47.55 76.58 Favored 'General case' 0 C--N 1.309 -1.189 0 CA-C-N 115.083 -0.962 . . . . 0.0 109.955 -179.791 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.707 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 2.2 tp -56.33 -36.07 68.31 Favored 'General case' 0 C--N 1.315 -0.894 0 N-CA-C 107.543 -1.28 . . . . 0.0 107.543 177.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -62.25 -50.09 73.1 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 113.607 -1.633 . . . . 0.0 108.287 178.726 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.417 ' O ' ' N ' ' A' ' 25' ' ' LYS . 5.2 tt -59.98 -49.71 76.62 Favored 'General case' 0 C--N 1.321 -0.64 0 N-CA-C 108.181 -1.044 . . . . 0.0 108.181 178.109 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.87 -40.17 60.18 Favored 'General case' 0 C--N 1.324 -0.505 0 CA-C-N 115.169 -0.923 . . . . 0.0 109.593 178.827 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 12.1 tp -50.48 -51.0 51.04 Favored 'General case' 0 C--N 1.327 -0.404 0 N-CA-C 108.949 -0.76 . . . . 0.0 108.949 178.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.532 ' HE2' ' N ' ' A' ' 24' ' ' LYS . 1.0 OUTLIER -74.3 -33.67 63.28 Favored 'General case' 0 C--N 1.322 -0.62 0 CA-C-N 115.092 -0.958 . . . . 0.0 108.478 178.596 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 21' ' ' LEU . 7.1 ttpp 72.94 163.05 0.27 Allowed 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 114.334 -1.303 . . . . 0.0 111.776 179.249 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.217 -0.613 0 CA-C-N 115.178 -0.919 . . . . 0.0 109.355 179.585 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.9 pttp . . . . . 0 N--CA 1.486 1.369 0 N-CA-C 108.802 -0.814 . . . . 0.0 108.802 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp 50.47 23.72 1.37 Allowed 'General case' 0 N--CA 1.466 0.335 0 CA-C-O 120.899 0.381 . . . . 0.0 110.091 -179.639 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -120.88 50.4 1.35 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.8 -179.413 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.8 mp -114.21 -88.83 0.55 Allowed 'General case' 0 C--N 1.329 -0.293 0 N-CA-C 108.529 -0.915 . . . . 0.0 108.529 178.714 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.422 ' H ' ' CD2' ' A' ' 5' ' ' LEU . 0.9 OUTLIER -62.13 -45.57 92.88 Favored 'General case' 0 C--N 1.322 -0.6 0 N-CA-C 108.174 -1.047 . . . . 0.0 108.174 178.204 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -34.07 64.51 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.537 -1.21 . . . . 0.0 109.607 178.878 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.465 ' O ' ' HB3' ' A' ' 10' ' ' HIS . 0.4 OUTLIER -63.32 -60.2 3.7 Favored 'General case' 0 C--N 1.326 -0.43 0 N-CA-C 108.255 -1.017 . . . . 0.0 108.255 178.942 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -48.33 -53.07 18.77 Favored 'General case' 0 C--N 1.318 -0.776 0 CA-C-N 114.737 -1.12 . . . . 0.0 108.492 177.892 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -47.82 -50.65 25.44 Favored 'General case' 0 C--N 1.319 -0.753 0 CA-C-N 114.137 -1.392 . . . . 0.0 110.408 179.114 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.465 ' HB3' ' O ' ' A' ' 7' ' ' LEU . 4.2 t60 -44.97 -59.76 2.41 Favored 'General case' 0 C--N 1.326 -0.446 0 CA-C-N 115.405 -0.816 . . . . 0.0 110.641 -179.51 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.416 ' HE2' HD22 ' A' ' 7' ' ' LEU . 2.7 m-70 -81.41 -178.81 7.1 Favored 'General case' 0 C--N 1.323 -0.555 0 N-CA-C 109.752 -0.462 . . . . 0.0 109.752 179.701 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 2.8 mp -67.12 -48.61 67.58 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 108.401 -0.962 . . . . 0.0 108.401 178.146 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.638 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . 59.03 174.11 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 114.639 -1.164 . . . . 0.0 111.468 178.647 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.424 ' HA ' ' CD2' ' A' ' 17' ' ' LEU . 23.0 m-70 67.91 -32.66 0.21 Allowed 'General case' 0 CA--C 1.513 -0.447 0 CA-C-N 115.176 -0.92 . . . . 0.0 110.162 -179.106 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.638 ' H ' ' C ' ' A' ' 13' ' ' ALA . 0.3 OUTLIER -80.31 -10.34 59.75 Favored 'General case' 0 C--N 1.31 -1.118 0 CA-C-N 114.823 -1.081 . . . . 0.0 110.366 179.934 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.52 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -105.79 -47.8 3.79 Favored 'General case' 0 C--N 1.32 -0.678 0 N-CA-C 112.596 0.591 . . . . 0.0 112.596 -178.597 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.538 ' HG ' ' H ' ' A' ' 18' ' ' HIS . 3.5 pp -37.11 -49.44 0.88 Allowed 'General case' 0 C--N 1.323 -0.546 0 CA-C-O 121.501 0.667 . . . . 0.0 111.892 -177.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.651 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 6.1 p80 -71.96 -48.04 48.0 Favored 'General case' 0 C--N 1.307 -1.269 0 CA-C-N 114.914 -1.039 . . . . 0.0 109.729 -179.712 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.651 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 2.1 tt -56.98 -31.36 64.97 Favored 'General case' 0 C--N 1.313 -0.989 0 CA-C-N 114.322 -1.308 . . . . 0.0 108.42 179.083 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.52 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.68 -44.67 95.65 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 114.844 -1.071 . . . . 0.0 108.718 178.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 25' ' ' LYS . 5.7 mp -67.45 -47.39 70.29 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 115.189 -0.914 . . . . 0.0 108.634 178.229 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.84 -42.77 85.09 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 115.273 -0.876 . . . . 0.0 110.371 179.407 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -54.94 -51.38 66.3 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-N 115.875 -0.602 . . . . 0.0 109.818 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 35.6 mtmt -72.97 -32.89 65.5 Favored 'General case' 0 C--N 1.322 -0.61 0 CA-C-N 115.66 -0.7 . . . . 0.0 109.832 179.345 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER 63.24 65.19 0.79 Allowed 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 115.353 -0.839 . . . . 0.0 109.694 -179.019 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.746 0 CA-C-N 114.642 -1.163 . . . . 0.0 110.326 179.893 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 16.5 tttm . . . . . 0 N--CA 1.486 1.334 0 N-CA-C 108.945 -0.761 . . . . 0.0 108.945 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.8 mmtm -130.45 68.45 1.46 Allowed 'General case' 0 C--O 1.235 0.293 0 N-CA-C 109.538 -0.541 . . . . 0.0 109.538 179.514 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -68.74 88.57 0.37 Allowed 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.025 -179.83 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 22.2 mt -103.46 -84.92 0.46 Allowed 'General case' 0 C--N 1.327 -0.393 0 N-CA-C 109.079 -0.711 . . . . 0.0 109.079 179.717 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 18.5 tp -50.97 -42.77 60.22 Favored 'General case' 0 C--N 1.323 -0.575 0 N-CA-C 108.675 -0.861 . . . . 0.0 108.675 178.54 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.57 ' O ' ' N ' ' A' ' 10' ' ' HIS . . . -54.27 -48.57 71.07 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 114.773 -1.103 . . . . 0.0 110.136 179.161 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.3 tm? -51.19 -43.53 61.36 Favored 'General case' 0 C--N 1.323 -0.579 0 CA-C-O 121.676 0.75 . . . . 0.0 109.995 179.726 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.74 -55.47 7.59 Favored 'General case' 0 C--N 1.32 -0.712 0 CA-C-N 114.752 -1.113 . . . . 0.0 111.068 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 40.5 tp -65.83 -48.76 70.58 Favored 'General case' 0 C--N 1.318 -0.795 0 CA-C-N 114.964 -1.016 . . . . 0.0 111.387 -178.937 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.683 ' CG ' ' H ' ' A' ' 11' ' ' HIS . 35.5 t60 -71.7 -170.56 0.56 Allowed 'General case' 0 C--N 1.319 -0.732 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.602 -179.469 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.683 ' H ' ' CG ' ' A' ' 10' ' ' HIS . 70.4 m-70 60.12 28.44 18.0 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.128 -179.64 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 8.6 mt -81.2 -76.03 0.26 Allowed 'General case' 0 CA--C 1.514 -0.432 0 N-CA-C 109.012 -0.736 . . . . 0.0 109.012 178.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -148.16 137.62 22.21 Favored 'General case' 0 C--N 1.319 -0.755 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.841 179.075 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.444 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER 162.75 -69.37 0.0 OUTLIER 'General case' 0 C--N 1.321 -0.674 0 N-CA-C 108.108 -1.071 . . . . 0.0 108.108 179.594 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 8.4 mp -71.2 -25.05 62.34 Favored 'General case' 0 C--N 1.318 -0.767 0 N-CA-C 108.26 -1.015 . . . . 0.0 108.26 177.409 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.606 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -81.58 -34.15 31.18 Favored 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 114.749 -1.114 . . . . 0.0 109.713 179.035 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.614 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -40.87 -45.96 2.63 Favored 'General case' 0 CA--C 1.517 -0.316 0 CA-C-O 121.578 0.704 . . . . 0.0 109.352 179.838 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.614 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 14.3 m-70 -62.98 -56.93 12.83 Favored 'General case' 0 C--N 1.314 -0.958 0 CA-C-N 114.91 -1.041 . . . . 0.0 108.902 178.252 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.444 ' O ' ' N ' ' A' ' 23' ' ' LEU . 0.3 OUTLIER -53.86 -30.44 45.62 Favored 'General case' 0 C--N 1.317 -0.845 0 CA-C-N 114.295 -1.32 . . . . 0.0 108.765 178.944 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -65.1 -53.55 43.64 Favored 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 115.053 -0.976 . . . . 0.0 108.876 178.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.463 ' O ' ' N ' ' A' ' 25' ' ' LYS . 9.5 mp -60.92 -36.81 80.26 Favored 'General case' 0 C--N 1.32 -0.701 0 N-CA-C 108.476 -0.935 . . . . 0.0 108.476 178.343 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.23 -38.02 86.92 Favored 'General case' 0 C--N 1.317 -0.807 0 CA-C-N 114.929 -1.032 . . . . 0.0 109.54 178.887 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.444 ' N ' ' O ' ' A' ' 19' ' ' LEU . 12.8 tp -77.65 -53.47 7.53 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.349 -0.842 . . . . 0.0 110.408 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.43 ' O ' ' CB ' ' A' ' 25' ' ' LYS . 11.6 mtpp -68.07 -37.36 81.18 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.838 -179.741 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 21' ' ' LEU . 15.3 tptm 80.1 -122.05 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.558 0 CA-C-N 115.315 -0.857 . . . . 0.0 109.463 -178.867 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.783 0 CA-C-O 118.156 -0.926 . . . . 0.0 109.571 179.382 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.447 ' C ' ' H ' ' A' ' 3' ' ' ALA . 5.1 mttp . . . . . 0 N--CA 1.485 1.31 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.1 mtpp -67.65 49.93 0.05 Allowed 'General case' 0 N--CA 1.465 0.295 0 CA-C-O 121.012 0.434 . . . . 0.0 110.17 179.385 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . 0.447 ' H ' ' C ' ' A' ' 1' ' ' LYS . . . -98.14 26.93 4.91 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 116.052 -0.522 . . . . 0.0 109.883 179.818 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.412 ' HG ' ' H ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -45.49 -51.46 11.64 Favored 'General case' 0 CA--C 1.518 -0.264 0 CA-C-O 121.27 0.557 . . . . 0.0 109.919 -179.718 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.496 ' CD1' ' H ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -49.3 -40.39 34.62 Favored 'General case' 0 C--N 1.319 -0.72 0 CA-C-N 115.207 -0.906 . . . . 0.0 109.7 179.172 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.414 ' H ' HD11 ' A' ' 5' ' ' LEU . . . -76.03 -41.12 51.86 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 115.066 -0.97 . . . . 0.0 109.785 179.613 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 65.9 mt -59.66 -57.0 14.87 Favored 'General case' 0 CA--C 1.507 -0.696 0 N-CA-C 108.541 -0.911 . . . . 0.0 108.541 179.043 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -48.78 -54.76 13.77 Favored 'General case' 0 C--N 1.315 -0.929 0 CA-C-N 113.684 -1.598 . . . . 0.0 109.334 178.951 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 45.0 tp -55.91 -50.72 69.93 Favored 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.789 -1.096 . . . . 0.0 109.709 179.494 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 13.8 t-160 -59.04 -53.18 61.34 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-N 115.291 -0.868 . . . . 0.0 110.23 179.753 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 27.4 m-70 -109.88 66.49 0.63 Allowed 'General case' 0 C--N 1.322 -0.624 0 CA-C-N 115.701 -0.681 . . . . 0.0 110.784 -179.604 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -50.76 -52.32 41.85 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-O 121.173 0.511 . . . . 0.0 109.645 179.558 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.78 139.26 12.48 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 115.175 -0.921 . . . . 0.0 110.336 179.16 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 8.5 m-70 -140.46 -83.42 0.23 Allowed 'General case' 0 C--N 1.317 -0.821 0 CA-C-N 115.151 -0.931 . . . . 0.0 109.968 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.431 ' H ' HD13 ' A' ' 15' ' ' LEU . 4.8 mp -63.23 -28.72 70.23 Favored 'General case' 0 C--N 1.32 -0.689 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 178.81 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.591 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -67.36 -51.11 56.22 Favored 'General case' 0 N--CA 1.447 -0.622 0 CA-C-N 114.218 -1.355 . . . . 0.0 111.009 -179.864 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.462 ' C ' ' O ' ' A' ' 16' ' ' ALA . 0.8 OUTLIER -31.88 -51.48 0.23 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-O 121.653 0.74 . . . . 0.0 110.327 -179.366 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.547 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 8.7 m-70 -68.66 -57.21 6.03 Favored 'General case' 0 C--N 1.311 -1.106 0 CA-C-N 114.448 -1.251 . . . . 0.0 110.378 179.795 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 14.4 tp -53.68 -28.98 36.57 Favored 'General case' 0 C--N 1.315 -0.898 0 CA-C-N 114.539 -1.209 . . . . 0.0 109.131 179.872 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.591 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -70.62 -50.08 40.75 Favored 'General case' 0 C--N 1.32 -0.701 0 CA-C-N 114.867 -1.061 . . . . 0.0 108.513 179.256 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.6 tt -57.66 -42.78 84.18 Favored 'General case' 0 C--N 1.318 -0.785 0 CA-C-N 115.286 -0.87 . . . . 0.0 108.654 178.593 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.63 -35.9 81.06 Favored 'General case' 0 C--N 1.324 -0.513 0 CA-C-N 114.994 -1.003 . . . . 0.0 110.449 179.637 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 9.5 mt -81.43 -55.9 4.39 Favored 'General case' 0 C--N 1.323 -0.571 0 CA-C-N 115.647 -0.706 . . . . 0.0 109.983 -179.86 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -47.75 -25.16 1.14 Allowed 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 114.694 -1.139 . . . . 0.0 110.448 -179.7 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.483 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . 0.7 OUTLIER -49.22 -36.45 20.13 Favored 'General case' 0 C--N 1.321 -0.65 0 CA-C-N 116.001 -0.545 . . . . 0.0 109.583 179.431 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.475 ' OXT' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.784 0 CA-C-O 118.008 -0.996 . . . . 0.0 111.76 179.297 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.49 ' O ' ' N ' ' A' ' 3' ' ' ALA . 10.5 mttp . . . . . 0 N--CA 1.487 1.376 0 N-CA-C 108.708 -0.849 . . . . 0.0 108.708 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.46 ' O ' ' NZ ' ' A' ' 2' ' ' LYS . 0.0 OUTLIER -67.16 54.29 0.05 OUTLIER 'General case' 0 C--N 1.327 -0.402 0 N-CA-C 109.641 -0.503 . . . . 0.0 109.641 179.284 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . 0.49 ' N ' ' O ' ' A' ' 1' ' ' LYS . . . -141.0 24.31 2.17 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.446 -179.304 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 2.3 tt -53.74 -59.52 4.51 Favored 'General case' 0 CA--C 1.518 -0.271 0 N-CA-C 109.033 -0.728 . . . . 0.0 109.033 179.143 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.47 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -44.65 -42.96 7.92 Favored 'General case' 0 C--N 1.323 -0.581 0 CA-C-N 114.833 -1.076 . . . . 0.0 109.413 178.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.421 ' O ' ' N ' ' A' ' 10' ' ' HIS . . . -70.86 -46.95 61.76 Favored 'General case' 0 C--N 1.323 -0.566 0 CA-C-N 114.809 -1.087 . . . . 0.0 109.455 179.44 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.519 ' HG ' ' N ' ' A' ' 8' ' ' ALA . 0.1 OUTLIER -54.9 -45.39 74.7 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 109.364 -0.606 . . . . 0.0 109.364 179.229 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.519 ' N ' ' HG ' ' A' ' 7' ' ' LEU . . . -55.88 -59.37 4.98 Favored 'General case' 0 C--N 1.32 -0.688 0 CA-C-N 115.139 -0.937 . . . . 0.0 109.109 178.86 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -55.93 -58.12 9.23 Favored 'General case' 0 C--N 1.32 -0.711 0 CA-C-N 115.031 -0.986 . . . . 0.0 108.852 178.587 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.475 ' O ' ' N ' ' A' ' 12' ' ' LEU . 19.9 t-160 -179.27 111.32 0.05 Allowed 'General case' 0 C--N 1.319 -0.734 0 CA-C-N 114.621 -1.172 . . . . 0.0 108.901 179.113 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . 0.505 ' CD2' ' H ' ' A' ' 11' ' ' HIS . 0.8 OUTLIER -63.89 70.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.745 -179.416 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.513 ' O ' ' N ' ' A' ' 14' ' ' HIS . 3.3 mm? -48.37 -39.26 21.62 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.545 0.688 . . . . 0.0 109.216 179.333 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.419 ' O ' ' N ' ' A' ' 16' ' ' ALA . . . 59.79 -72.27 0.03 OUTLIER 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 114.495 -1.23 . . . . 0.0 111.032 179.594 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.513 ' N ' ' O ' ' A' ' 12' ' ' LEU . 90.4 m-70 -46.04 -44.68 15.47 Favored 'General case' 0 C--N 1.316 -0.876 0 CA-C-O 121.469 0.652 . . . . 0.0 111.261 -179.704 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.611 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 25.1 mt -81.84 -4.18 55.86 Favored 'General case' 0 C--N 1.316 -0.884 0 CA-C-N 115.234 -0.894 . . . . 0.0 111.183 -179.384 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -113.59 -45.98 3.08 Favored 'General case' 0 C--N 1.318 -0.801 0 CA-C-N 116.245 -0.434 . . . . 0.0 111.511 -179.09 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.441 ' CD2' ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -35.98 -44.63 0.38 Allowed 'General case' 0 C--N 1.323 -0.576 0 CA-C-O 121.486 0.66 . . . . 0.0 110.679 -179.144 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.659 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 5.4 p80 -71.58 -54.33 10.82 Favored 'General case' 0 C--N 1.309 -1.167 0 CA-C-N 115.198 -0.91 . . . . 0.0 110.188 179.855 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.659 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -56.24 -29.92 61.68 Favored 'General case' 0 C--N 1.317 -0.827 0 CA-C-N 115.345 -0.843 . . . . 0.0 108.859 178.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.524 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.8 -62.22 1.7 Allowed 'General case' 0 C--N 1.322 -0.588 0 CA-C-N 114.692 -1.14 . . . . 0.0 109.173 179.132 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -55.73 -36.61 67.45 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.6 -0.727 . . . . 0.0 109.301 179.167 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.46 -47.2 82.46 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-N 115.089 -0.96 . . . . 0.0 109.997 179.394 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -77.41 -38.88 48.82 Favored 'General case' 0 C--N 1.322 -0.616 0 CA-C-N 115.409 -0.814 . . . . 0.0 110.064 179.835 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.571 ' HZ3' ' C ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -63.53 -56.2 17.88 Favored 'General case' 0 C--N 1.321 -0.648 0 CA-C-N 115.2 -0.909 . . . . 0.0 110.665 -179.566 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.7 mtmp? 65.51 -141.87 0.2 Allowed 'General case' 0 C--N 1.319 -0.752 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.475 -179.487 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.571 ' C ' ' HZ3' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.775 0 CA-C-O 118.226 -0.892 . . . . 0.0 110.613 -179.582 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . 0.469 ' O ' ' C ' ' A' ' 2' ' ' LYS . 24.3 mmtm . . . . . 0 N--CA 1.486 1.328 0 N-CA-C 108.844 -0.799 . . . . 0.0 108.844 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.469 ' C ' ' O ' ' A' ' 1' ' ' LYS . 0.0 OUTLIER 23.27 62.33 0.04 OUTLIER 'General case' 0 N--CA 1.469 0.498 0 CA-C-N 115.88 -0.6 . . . . 0.0 111.979 -179.738 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -77.57 67.9 3.57 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.067 179.441 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.455 HD11 ' N ' ' A' ' 4' ' ' LEU . 0.4 OUTLIER -47.12 -48.45 23.07 Favored 'General case' 0 CA--C 1.516 -0.365 0 CA-C-O 121.259 0.552 . . . . 0.0 109.69 -179.847 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 42.0 tp -49.2 -51.4 33.07 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-N 114.939 -1.028 . . . . 0.0 109.555 179.772 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.27 -45.83 76.12 Favored 'General case' 0 C--N 1.321 -0.65 0 CA-C-N 115.244 -0.889 . . . . 0.0 109.276 179.137 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.5 mt -61.4 -60.85 3.09 Favored 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 115.099 -0.955 . . . . 0.0 109.273 178.908 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -45.18 -53.6 7.96 Favored 'General case' 0 C--N 1.321 -0.659 0 CA-C-N 114.297 -1.32 . . . . 0.0 109.313 179.399 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.4 mt -52.03 -68.99 0.13 Allowed 'General case' 0 C--N 1.318 -0.763 0 CA-C-N 114.48 -1.236 . . . . 0.0 109.464 179.234 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.439 ' O ' ' N ' ' A' ' 12' ' ' LEU . 12.9 t-160 -149.18 116.81 6.2 Favored 'General case' 0 C--N 1.319 -0.728 0 CA-C-N 115.0 -1.0 . . . . 0.0 109.989 179.235 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 2.1 m170 -42.61 -22.65 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.96 -179.938 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.574 ' O ' ' N ' ' A' ' 14' ' ' HIS . 1.4 tt -53.37 -38.98 63.83 Favored 'General case' 0 C--N 1.328 -0.333 0 N-CA-C 108.713 -0.847 . . . . 0.0 108.713 178.679 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.513 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . 57.67 -55.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 114.692 -1.14 . . . . 0.0 113.028 178.054 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.574 ' N ' ' O ' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -48.64 -36.12 15.23 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-N 116.304 -0.407 . . . . 0.0 111.711 -178.436 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 22.6 mt -79.19 -22.62 44.67 Favored 'General case' 0 C--N 1.319 -0.737 0 N-CA-C 109.528 -0.545 . . . . 0.0 109.528 179.534 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -87.39 -32.89 19.32 Favored 'General case' 0 C--N 1.321 -0.665 0 N-CA-C 108.643 -0.873 . . . . 0.0 108.643 178.319 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.582 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -39.58 -44.85 1.52 Allowed 'General case' 0 CA--C 1.513 -0.46 0 CA-C-N 115.237 -0.892 . . . . 0.0 109.764 179.475 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.582 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 17.7 m-70 -64.12 -58.13 7.55 Favored 'General case' 0 C--N 1.313 -0.987 0 CA-C-N 115.238 -0.892 . . . . 0.0 109.196 178.879 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.55 -32.98 30.28 Favored 'General case' 0 C--N 1.316 -0.867 0 CA-C-N 114.545 -1.207 . . . . 0.0 108.447 179.133 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -74.65 -50.19 18.63 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 114.714 -1.13 . . . . 0.0 108.934 178.911 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.551 ' O ' ' N ' ' A' ' 25' ' ' LYS . 4.9 tt -55.36 -42.03 73.34 Favored 'General case' 0 C--N 1.32 -0.695 0 CA-C-N 115.266 -0.879 . . . . 0.0 109.024 178.727 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.25 -46.68 72.67 Favored 'General case' 0 C--N 1.322 -0.625 0 CA-C-N 115.742 -0.663 . . . . 0.0 109.567 179.007 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 52.3 mt -73.54 -51.97 15.16 Favored 'General case' 0 C--N 1.321 -0.643 0 CA-C-N 115.543 -0.753 . . . . 0.0 109.912 179.291 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.44 -33.97 70.3 Favored 'General case' 0 C--N 1.319 -0.72 0 CA-C-N 115.164 -0.926 . . . . 0.0 110.853 -179.839 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.551 ' N ' ' O ' ' A' ' 21' ' ' LEU . 7.6 tttm -119.67 -120.45 0.3 Allowed 'General case' 0 C--N 1.319 -0.742 0 N-CA-C 109.472 -0.566 . . . . 0.0 109.472 -179.824 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.41 ' H ' ' CG ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.827 0 CA-C-O 117.758 -1.115 . . . . 0.0 109.476 179.926 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 27.4 mmtp . . . . . 0 N--CA 1.483 1.201 0 N-CA-C 108.358 -0.978 . . . . 0.0 108.358 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.424 ' O ' ' N ' ' A' ' 4' ' ' LEU . 0.1 OUTLIER -66.86 78.44 0.12 Allowed 'General case' 0 C--N 1.327 -0.405 0 CA-C-N 115.898 -0.592 . . . . 0.0 111.376 -179.064 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -68.74 58.53 0.09 Allowed 'General case' 0 C--N 1.33 -0.253 0 N-CA-C 108.696 -0.853 . . . . 0.0 108.696 178.462 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.449 ' HA ' ' HB3' ' A' ' 7' ' ' LEU . 19.2 tp -46.18 -56.74 5.28 Favored 'General case' 0 C--N 1.322 -0.592 0 CA-C-N 115.296 -0.866 . . . . 0.0 110.5 -178.935 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -44.51 -51.47 8.83 Favored 'General case' 0 C--N 1.319 -0.757 0 CA-C-N 114.809 -1.087 . . . . 0.0 110.096 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -72.61 -38.79 67.69 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.135 -0.939 . . . . 0.0 109.787 179.71 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.449 ' HB3' ' HA ' ' A' ' 4' ' ' LEU . 55.9 tp -56.26 -54.38 46.02 Favored 'General case' 0 C--N 1.321 -0.662 0 CA-C-N 115.696 -0.684 . . . . 0.0 109.19 179.186 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.21 -56.28 21.78 Favored 'General case' 0 C--N 1.321 -0.673 0 CA-C-N 115.175 -0.92 . . . . 0.0 109.574 178.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 42.1 tp -49.28 -47.74 46.55 Favored 'General case' 0 C--N 1.323 -0.548 0 CA-C-N 114.862 -1.063 . . . . 0.0 109.97 179.747 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -69.0 -43.74 74.22 Favored 'General case' 0 C--N 1.316 -0.874 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.707 -179.615 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.1 m-70 -49.65 100.84 0.03 OUTLIER 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.312 -178.653 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 1.5 tt -161.25 -81.15 0.04 OUTLIER 'General case' 0 C--N 1.327 -0.399 0 N-CA-C 109.544 -0.539 . . . . 0.0 109.544 179.026 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . 46.2 -164.03 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.944 179.306 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.528 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER 166.74 -60.1 0.0 OUTLIER 'General case' 0 CA--C 1.512 -0.484 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.563 179.242 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 63.3 mt -69.79 -24.84 63.56 Favored 'General case' 0 C--N 1.32 -0.706 0 N-CA-C 108.748 -0.834 . . . . 0.0 108.748 179.429 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.514 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -74.82 -51.11 14.88 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 115.337 -0.847 . . . . 0.0 110.912 -179.664 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.591 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -30.2 -45.17 0.06 Allowed 'General case' 0 CA--C 1.514 -0.426 0 O-C-N 124.013 0.82 . . . . 0.0 110.539 -179.001 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' HIS . . . . . 0.591 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 7.3 m-70 -71.36 -61.79 1.64 Allowed 'General case' 0 C--N 1.311 -1.084 0 CA-C-N 114.739 -1.119 . . . . 0.0 110.052 179.32 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.6 tt -53.29 -28.21 26.91 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 114.675 -1.148 . . . . 0.0 109.452 179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.514 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.49 -50.79 19.71 Favored 'General case' 0 C--N 1.32 -0.691 0 CA-C-N 114.855 -1.066 . . . . 0.0 108.791 179.408 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.8 mt -56.73 -53.78 53.83 Favored 'General case' 0 C--N 1.322 -0.59 0 N-CA-C 108.565 -0.902 . . . . 0.0 108.565 178.815 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.35 -29.93 61.99 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 114.7 -1.137 . . . . 0.0 110.243 178.94 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -57.54 -46.25 84.09 Favored 'General case' 0 C--N 1.323 -0.554 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 179.707 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.87 -44.27 9.5 Favored 'General case' 0 C--N 1.322 -0.615 0 CA-C-N 115.166 -0.924 . . . . 0.0 109.986 179.507 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.428 ' HZ1' ' HG2' ' A' ' 25' ' ' LYS . 0.1 OUTLIER -79.8 92.94 5.52 Favored 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 115.324 -0.853 . . . . 0.0 109.748 179.916 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.215 -0.756 0 CA-C-O 117.886 -1.055 . . . . 0.0 110.286 -179.987 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.45 ' HA ' HD23 ' A' ' 19' ' ' LEU . . . . . . . . 0 N--CA 1.451 -0.403 0 N-CA-C 112.042 0.386 . . . . 0.0 112.042 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.499 ' H ' ' CD2' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -33.19 -51.28 0.32 Allowed 'General case' 0 C--N 1.323 -0.547 0 CA-C-N 115.658 -0.701 . . . . 0.0 111.022 -178.512 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 74.2 m-70 -61.77 -60.42 3.68 Favored 'General case' 0 C--N 1.309 -1.186 0 CA-C-N 114.791 -1.095 . . . . 0.0 110.679 -179.691 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.622 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.1 OUTLIER -54.76 -37.75 66.37 Favored 'General case' 0 C--N 1.315 -0.913 0 CA-C-N 114.344 -1.298 . . . . 0.0 109.24 -179.374 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.49 ' N ' ' HG ' ' A' ' 19' ' ' LEU . . . -62.57 -54.94 32.23 Favored 'General case' 0 C--N 1.314 -0.973 0 CA-C-N 114.357 -1.292 . . . . 0.0 109.407 179.26 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.3 mt -56.41 -50.37 71.81 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 115.265 -0.88 . . . . 0.0 109.152 178.889 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.62 -43.79 72.54 Favored 'General case' 0 C--N 1.322 -0.594 0 CA-C-N 114.892 -1.049 . . . . 0.0 110.87 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.404 ' HB2' ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.534 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.603 -179.903 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.554 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.223 -0.296 0 N-CA-C 113.145 0.795 . . . . 0.0 113.145 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.741 HD12 ' N ' ' A' ' 18' ' ' HIS . 2.7 pp -40.59 -51.89 2.92 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 121.677 0.751 . . . . 0.0 111.23 -178.283 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.741 ' N ' HD12 ' A' ' 17' ' ' LEU . 18.7 p-80 -70.39 -43.94 69.04 Favored 'General case' 0 C--N 1.306 -1.319 0 CA-C-N 114.902 -1.045 . . . . 0.0 109.53 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.595 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -56.78 -30.19 63.4 Favored 'General case' 0 C--N 1.314 -0.948 0 CA-C-N 114.452 -1.249 . . . . 0.0 108.044 178.331 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.57 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -62.55 -56.7 15.47 Favored 'General case' 0 C--N 1.323 -0.556 0 CA-C-N 115.054 -0.976 . . . . 0.0 108.927 178.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.583 HD12 ' HA ' ' A' ' 18' ' ' HIS . 4.7 mt -56.68 -47.14 80.52 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 115.389 -0.823 . . . . 0.0 109.16 178.591 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.82 -34.56 73.23 Favored 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 115.096 -0.956 . . . . 0.0 109.753 179.07 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 19' ' ' LEU . 6.0 tt . . . . . 0 C--N 1.32 -0.716 0 CA-C-N 115.493 -0.776 . . . . 0.0 109.617 179.713 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.507 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.369 0 N-CA-C 112.528 0.566 . . . . 0.0 112.528 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.761 HD12 ' N ' ' A' ' 18' ' ' HIS . 3.8 pp -43.6 -51.79 6.71 Favored 'General case' 0 C--N 1.321 -0.664 0 CA-C-O 121.518 0.675 . . . . 0.0 112.138 -177.711 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.761 ' N ' HD12 ' A' ' 17' ' ' LEU . 17.2 p-80 -62.31 -45.72 91.99 Favored 'General case' 0 C--N 1.303 -1.429 0 CA-C-N 115.259 -0.882 . . . . 0.0 110.498 -179.35 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.618 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 0.6 OUTLIER -65.69 -32.02 73.35 Favored 'General case' 0 C--N 1.312 -1.044 0 CA-C-N 114.821 -1.081 . . . . 0.0 108.686 179.336 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.507 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -59.26 -50.85 72.42 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 115.024 -0.989 . . . . 0.0 109.787 179.705 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 52.2 tp -58.45 -52.76 64.28 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-N 115.349 -0.841 . . . . 0.0 109.145 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.12 -41.39 71.64 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.302 -0.863 . . . . 0.0 110.221 179.74 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.429 ' HB2' ' O ' ' A' ' 19' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.323 -0.552 0 CA-C-N 115.569 -0.741 . . . . 0.0 109.563 179.662 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.511 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.451 -0.418 0 CA-C-O 120.769 0.318 . . . . 0.0 110.899 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.621 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.4 OUTLIER -38.18 -46.46 1.06 Allowed 'General case' 0 C--N 1.322 -0.602 0 CA-C-O 121.528 0.68 . . . . 0.0 111.051 -179.037 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.658 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 40.5 p-80 -73.58 -49.25 27.23 Favored 'General case' 0 C--N 1.31 -1.132 0 CA-C-N 114.797 -1.092 . . . . 0.0 109.991 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.658 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 1.5 tm? -57.24 -29.08 63.48 Favored 'General case' 0 C--N 1.318 -0.801 0 CA-C-N 114.849 -1.069 . . . . 0.0 108.345 179.352 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.511 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -71.33 -48.74 48.49 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 114.768 -1.105 . . . . 0.0 109.492 179.163 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.571 HD12 ' HA ' ' A' ' 18' ' ' HIS . 42.9 mt -51.08 -52.9 38.94 Favored 'General case' 0 C--N 1.32 -0.689 0 N-CA-C 108.692 -0.855 . . . . 0.0 108.692 178.78 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.2 -28.87 63.23 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 114.526 -1.215 . . . . 0.0 110.405 179.487 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.9 tt . . . . . 0 C--N 1.32 -0.682 0 CA-C-O 121.486 0.66 . . . . 0.0 109.731 -179.814 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.62 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.367 0 CA-C-O 120.789 0.328 . . . . 0.0 110.951 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.691 HD23 ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -36.55 -52.79 0.87 Allowed 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 121.654 0.74 . . . . 0.0 110.772 -179.129 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.691 ' N ' HD23 ' A' ' 17' ' ' LEU . 12.1 p80 -72.69 -46.82 51.82 Favored 'General case' 0 C--N 1.306 -1.323 0 CA-C-N 115.095 -0.957 . . . . 0.0 109.865 179.498 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.613 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 2.6 tt -55.13 -29.17 57.14 Favored 'General case' 0 C--N 1.315 -0.909 0 CA-C-N 114.961 -1.018 . . . . 0.0 108.4 178.693 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.62 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.06 -50.73 70.81 Favored 'General case' 0 CA--C 1.51 -0.587 0 N-CA-C 108.211 -1.033 . . . . 0.0 108.211 178.894 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 11.0 mp -63.91 -38.5 91.33 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-N 114.942 -1.026 . . . . 0.0 108.47 178.212 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.443 ' HB3' ' HA ' ' A' ' 19' ' ' LEU . . . -63.12 -49.76 73.15 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.898 -1.046 . . . . 0.0 110.665 179.438 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.6 HD13 ' HG ' ' A' ' 19' ' ' LEU . 1.3 mp . . . . . 0 C--N 1.324 -0.51 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.275 -179.904 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.527 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.447 -0.598 0 CA-C-O 120.762 0.315 . . . . 0.0 110.623 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.72 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.4 OUTLIER -33.77 -45.75 0.19 Allowed 'General case' 0 C--N 1.327 -0.395 0 CA-C-O 121.502 0.668 . . . . 0.0 111.34 -179.097 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.612 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 13.6 p80 -82.53 -48.84 10.56 Favored 'General case' 0 C--N 1.305 -1.332 0 CA-C-N 114.963 -1.017 . . . . 0.0 110.847 -179.231 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.612 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 6.2 tt -57.61 -28.99 64.15 Favored 'General case' 0 C--N 1.317 -0.817 0 CA-C-N 114.892 -1.049 . . . . 0.0 108.865 179.357 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.527 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -75.05 -59.0 2.94 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.603 -1.18 . . . . 0.0 109.777 179.52 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.448 HD13 ' HA ' ' A' ' 21' ' ' LEU . 1.4 mm? -50.11 -39.83 44.03 Favored 'General case' 0 C--N 1.321 -0.631 0 CA-C-N 115.674 -0.694 . . . . 0.0 109.54 179.508 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.36 -49.56 75.77 Favored 'General case' 0 C--N 1.318 -0.789 0 CA-C-N 115.027 -0.988 . . . . 0.0 111.003 -179.772 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 55.0 mt . . . . . 0 C--N 1.32 -0.699 0 CA-C-N 115.872 -0.604 . . . . 0.0 111.295 -179.362 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.573 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.224 -0.277 0 N-CA-C 112.673 0.62 . . . . 0.0 112.673 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.763 HD12 ' N ' ' A' ' 18' ' ' HIS . 3.8 pp -41.53 -50.62 4.0 Favored 'General case' 0 C--N 1.322 -0.591 0 CA-C-O 121.551 0.691 . . . . 0.0 111.002 -178.425 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.763 ' N ' HD12 ' A' ' 17' ' ' LEU . 19.0 p-80 -60.89 -51.13 70.6 Favored 'General case' 0 C--N 1.309 -1.185 0 CA-C-N 114.873 -1.058 . . . . 0.0 110.029 179.719 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.639 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 34.6 tp -60.72 -32.51 71.77 Favored 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 114.622 -1.172 . . . . 0.0 108.634 178.683 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.573 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.15 -46.46 83.95 Favored 'General case' 0 C--N 1.319 -0.751 0 CA-C-N 114.797 -1.092 . . . . 0.0 109.229 179.242 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.58 -47.71 80.38 Favored 'General case' 0 C--N 1.318 -0.77 0 CA-C-N 114.965 -1.016 . . . . 0.0 108.891 178.663 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.45 -43.05 93.23 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.104 -0.953 . . . . 0.0 109.684 179.159 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.9 tp . . . . . 0 C--N 1.326 -0.449 0 CA-C-N 115.621 -0.718 . . . . 0.0 109.608 179.557 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.586 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.222 -0.353 0 N-CA-C 112.315 0.487 . . . . 0.0 112.315 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.452 ' C ' ' O ' ' A' ' 16' ' ' ALA . 1.7 pp -32.07 -48.5 0.17 Allowed 'General case' 0 CA--C 1.512 -0.518 0 CA-C-O 121.269 0.557 . . . . 0.0 110.989 -177.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.416 ' H ' ' HG ' ' A' ' 17' ' ' LEU . 2.4 m80 -59.49 -63.59 1.25 Allowed 'General case' 0 C--N 1.31 -1.13 0 CA-C-N 115.123 -0.944 . . . . 0.0 110.047 179.373 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.711 ' O ' HD13 ' A' ' 19' ' ' LEU . 3.3 tm? -60.03 -26.84 66.42 Favored 'General case' 0 C--N 1.321 -0.654 0 CA-C-N 114.205 -1.362 . . . . 0.0 109.402 -179.569 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.586 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -66.38 -58.24 5.71 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.015 -0.993 . . . . 0.0 109.806 179.372 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.9 tp -56.34 -45.51 80.36 Favored 'General case' 0 C--N 1.319 -0.755 0 CA-C-N 115.142 -0.936 . . . . 0.0 109.666 179.685 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.74 -30.23 60.87 Favored 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.13 -0.941 . . . . 0.0 111.452 -179.538 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.323 -0.544 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.863 -179.249 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.531 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.367 0 CA-C-O 120.467 0.175 . . . . 0.0 110.909 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.628 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.3 pp -36.34 -44.43 0.42 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 121.61 0.719 . . . . 0.0 110.005 -179.358 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.491 ' H ' ' HG ' ' A' ' 17' ' ' LEU . 11.4 m80 -61.03 -62.79 1.6 Allowed 'General case' 0 C--N 1.314 -0.978 0 CA-C-N 114.684 -1.144 . . . . 0.0 109.884 178.923 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.45 -30.28 64.9 Favored 'General case' 0 C--N 1.32 -0.708 0 CA-C-N 114.301 -1.318 . . . . 0.0 109.218 179.668 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.531 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.67 -62.16 1.75 Allowed 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 114.969 -1.014 . . . . 0.0 109.975 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.8 mp -50.82 -52.54 40.22 Favored 'General case' 0 C--N 1.318 -0.787 0 CA-C-N 115.508 -0.769 . . . . 0.0 111.037 179.92 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.86 -41.49 45.52 Favored 'General case' 0 C--N 1.32 -0.701 0 CA-C-N 115.227 -0.897 . . . . 0.0 111.718 -178.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 10.1 mp . . . . . 0 C--N 1.317 -0.833 0 CA-C-O 121.182 0.515 . . . . 0.0 111.204 -178.561 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.607 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.22 -0.457 0 N-CA-C 112.166 0.432 . . . . 0.0 112.166 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.535 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.1 OUTLIER -39.42 -64.38 0.47 Allowed 'General case' 0 C--N 1.317 -0.816 0 CA-C-O 121.843 0.83 . . . . 0.0 111.966 -178.218 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.634 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 16.7 p-80 -54.04 -45.73 71.72 Favored 'General case' 0 C--N 1.304 -1.411 0 CA-C-N 114.176 -1.375 . . . . 0.0 111.092 -178.572 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.634 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 35.0 tp -70.27 -30.66 67.74 Favored 'General case' 0 C--N 1.316 -0.887 0 CA-C-N 114.979 -1.01 . . . . 0.0 108.837 179.873 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -58.18 -55.84 29.76 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-N 114.957 -1.02 . . . . 0.0 109.097 179.822 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 22.7 mt -56.36 -52.96 62.63 Favored 'General case' 0 C--N 1.321 -0.657 0 N-CA-C 109.037 -0.727 . . . . 0.0 109.037 178.579 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.46 -49.56 72.16 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.001 -1.0 . . . . 0.0 110.674 -179.827 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.4 tt . . . . . 0 C--N 1.321 -0.657 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.292 -179.751 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.423 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.437 -1.078 0 N-CA-C 112.105 0.409 . . . . 0.0 112.105 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.518 ' HG ' ' H ' ' A' ' 18' ' ' HIS . 3.0 pp -39.5 -47.4 1.86 Allowed 'General case' 0 CA--C 1.511 -0.539 0 CA-C-N 115.893 -0.594 . . . . 0.0 111.036 -178.291 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.518 ' H ' ' HG ' ' A' ' 17' ' ' LEU . 11.7 m80 -58.41 -59.19 5.74 Favored 'General case' 0 C--N 1.314 -0.971 0 CA-C-O 121.871 0.843 . . . . 0.0 109.303 179.161 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -55.23 -29.51 58.15 Favored 'General case' 0 C--N 1.318 -0.789 0 CA-C-N 114.072 -1.422 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.439 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -69.52 -62.15 1.5 Allowed 'General case' 0 C--N 1.32 -0.714 0 CA-C-N 115.261 -0.882 . . . . 0.0 109.942 179.735 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.6 mp -60.08 -48.14 82.98 Favored 'General case' 0 C--N 1.319 -0.761 0 CA-C-N 115.637 -0.71 . . . . 0.0 109.834 179.623 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.52 -37.23 70.16 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 115.053 -0.976 . . . . 0.0 110.94 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 46.9 tp . . . . . 0 C--N 1.326 -0.456 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 -179.993 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.519 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 CA--C 1.513 -0.448 0 N-CA-C 109.995 -0.372 . . . . 0.0 109.995 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.479 ' C ' ' O ' ' A' ' 16' ' ' ALA . 0.3 OUTLIER -32.63 -47.76 0.17 Allowed 'General case' 0 C--N 1.322 -0.593 0 CA-C-O 121.739 0.78 . . . . 0.0 109.374 179.814 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.413 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 7.7 m80 -73.21 -57.32 4.1 Favored 'General case' 0 C--N 1.315 -0.912 0 CA-C-N 114.643 -1.162 . . . . 0.0 110.541 179.572 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.1 tp -50.71 -31.99 18.15 Favored 'General case' 0 C--N 1.317 -0.848 0 CA-C-N 114.798 -1.092 . . . . 0.0 109.283 -179.712 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.519 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.91 -57.39 4.01 Favored 'General case' 0 C--N 1.316 -0.852 0 CA-C-N 114.981 -1.009 . . . . 0.0 109.524 179.543 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 23.6 tp -56.74 -46.01 81.62 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-N 115.355 -0.839 . . . . 0.0 109.185 179.032 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.05 -33.91 65.42 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.167 -0.924 . . . . 0.0 109.957 179.556 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.6 mt . . . . . 0 C--N 1.315 -0.913 0 CA-C-O 121.677 0.751 . . . . 0.0 109.722 179.184 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.469 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.44 -0.929 0 CA-C-O 121.204 0.526 . . . . 0.0 110.622 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 12.4 tp -40.72 -53.62 2.77 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-N 115.152 -0.931 . . . . 0.0 110.013 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 17.5 m80 -61.6 -51.47 68.4 Favored 'General case' 0 C--N 1.313 -1.017 0 CA-C-N 114.636 -1.165 . . . . 0.0 109.663 179.778 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.41 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.3 OUTLIER -53.78 -33.91 57.38 Favored 'General case' 0 C--N 1.315 -0.911 0 CA-C-N 113.709 -1.587 . . . . 0.0 108.872 179.81 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -72.83 -48.28 39.16 Favored 'General case' 0 C--N 1.32 -0.709 0 CA-C-N 114.643 -1.162 . . . . 0.0 109.527 179.395 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.5 mp -55.26 -57.02 13.53 Favored 'General case' 0 C--N 1.318 -0.774 0 CA-C-N 115.139 -0.937 . . . . 0.0 109.324 178.865 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.83 -40.52 66.49 Favored 'General case' 0 C--N 1.321 -0.636 0 CA-C-N 115.417 -0.811 . . . . 0.0 110.027 179.76 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 55.3 tp . . . . . 0 C--N 1.322 -0.602 0 CA-C-N 115.538 -0.756 . . . . 0.0 109.787 179.643 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.334 0 CA-C-O 120.818 0.342 . . . . 0.0 111.811 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.676 HD12 ' N ' ' A' ' 18' ' ' HIS . 1.7 pp -42.9 -48.04 5.75 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-O 121.514 0.673 . . . . 0.0 111.474 -178.582 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.676 ' N ' HD12 ' A' ' 17' ' ' LEU . 13.3 p-80 -65.18 -47.55 76.58 Favored 'General case' 0 C--N 1.309 -1.189 0 CA-C-N 115.083 -0.962 . . . . 0.0 109.955 -179.791 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.563 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 2.2 tp -56.33 -36.07 68.31 Favored 'General case' 0 C--N 1.315 -0.894 0 N-CA-C 107.543 -1.28 . . . . 0.0 107.543 177.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.619 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -62.25 -50.09 73.1 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 113.607 -1.633 . . . . 0.0 108.287 178.726 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.2 tt -59.98 -49.71 76.62 Favored 'General case' 0 C--N 1.321 -0.64 0 N-CA-C 108.181 -1.044 . . . . 0.0 108.181 178.109 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.87 -40.17 60.18 Favored 'General case' 0 C--N 1.324 -0.505 0 CA-C-N 115.169 -0.923 . . . . 0.0 109.593 178.827 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 12.1 tp . . . . . 0 C--N 1.327 -0.404 0 N-CA-C 108.949 -0.76 . . . . 0.0 108.949 178.968 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.559 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.223 -0.292 0 N-CA-C 112.596 0.591 . . . . 0.0 112.596 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.698 HD12 ' N ' ' A' ' 18' ' ' HIS . 3.5 pp -37.11 -49.44 0.88 Allowed 'General case' 0 C--N 1.323 -0.546 0 CA-C-O 121.501 0.667 . . . . 0.0 111.892 -177.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.698 ' N ' HD12 ' A' ' 17' ' ' LEU . 25.9 p-80 -71.96 -48.04 48.0 Favored 'General case' 0 C--N 1.307 -1.269 0 CA-C-N 114.914 -1.039 . . . . 0.0 109.729 -179.712 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.645 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 2.1 tt -56.98 -31.36 64.97 Favored 'General case' 0 C--N 1.313 -0.989 0 CA-C-N 114.322 -1.308 . . . . 0.0 108.42 179.083 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.559 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.68 -44.67 95.65 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 114.844 -1.071 . . . . 0.0 108.718 178.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.7 mp -67.45 -47.39 70.29 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 115.189 -0.914 . . . . 0.0 108.634 178.229 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.84 -42.77 85.09 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 115.273 -0.876 . . . . 0.0 110.371 179.407 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.483 HD23 ' CD2' ' A' ' 19' ' ' LEU . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 CA-C-N 115.875 -0.602 . . . . 0.0 109.818 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.606 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.221 -0.431 0 N-CA-C 109.713 -0.477 . . . . 0.0 109.713 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.634 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -40.87 -45.96 2.63 Favored 'General case' 0 CA--C 1.517 -0.316 0 CA-C-O 121.578 0.704 . . . . 0.0 109.352 179.838 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.634 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 9.3 m80 -62.98 -56.93 12.83 Favored 'General case' 0 C--N 1.314 -0.958 0 CA-C-N 114.91 -1.041 . . . . 0.0 108.902 178.252 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.49 HD23 ' C ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -53.86 -30.44 45.62 Favored 'General case' 0 C--N 1.317 -0.845 0 CA-C-N 114.295 -1.32 . . . . 0.0 108.765 178.944 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -65.1 -53.55 43.64 Favored 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 115.053 -0.976 . . . . 0.0 108.876 178.948 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.443 HD13 HD12 ' A' ' 17' ' ' LEU . 9.5 mp -60.92 -36.81 80.26 Favored 'General case' 0 C--N 1.32 -0.701 0 N-CA-C 108.476 -0.935 . . . . 0.0 108.476 178.343 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.23 -38.02 86.92 Favored 'General case' 0 C--N 1.317 -0.807 0 CA-C-N 114.929 -1.032 . . . . 0.0 109.54 178.887 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.444 ' N ' ' O ' ' A' ' 19' ' ' LEU . 12.8 tp . . . . . 0 C--N 1.326 -0.418 0 CA-C-N 115.349 -0.842 . . . . 0.0 110.408 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.591 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.447 -0.622 0 CA-C-O 120.353 0.12 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.479 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.8 OUTLIER -31.88 -51.48 0.23 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-O 121.653 0.74 . . . . 0.0 110.327 -179.366 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.454 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 5.5 m80 -68.66 -57.21 6.03 Favored 'General case' 0 C--N 1.311 -1.106 0 CA-C-N 114.448 -1.251 . . . . 0.0 110.378 179.795 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.47 ' HG ' HD12 ' A' ' 23' ' ' LEU . 14.4 tp -53.68 -28.98 36.57 Favored 'General case' 0 C--N 1.315 -0.898 0 CA-C-N 114.539 -1.209 . . . . 0.0 109.131 179.872 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.591 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -70.62 -50.08 40.75 Favored 'General case' 0 C--N 1.32 -0.701 0 CA-C-N 114.867 -1.061 . . . . 0.0 108.513 179.256 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.6 tt -57.66 -42.78 84.18 Favored 'General case' 0 C--N 1.318 -0.785 0 CA-C-N 115.286 -0.87 . . . . 0.0 108.654 178.593 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.63 -35.9 81.06 Favored 'General case' 0 C--N 1.324 -0.513 0 CA-C-N 114.994 -1.003 . . . . 0.0 110.449 179.637 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.47 HD12 ' HG ' ' A' ' 19' ' ' LEU . 9.5 mt . . . . . 0 C--N 1.323 -0.571 0 CA-C-N 115.647 -0.706 . . . . 0.0 109.983 -179.86 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.46 0.062 0 CA-C-O 120.754 0.311 . . . . 0.0 111.511 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.743 HD23 ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -35.98 -44.63 0.38 Allowed 'General case' 0 C--N 1.323 -0.576 0 CA-C-O 121.486 0.66 . . . . 0.0 110.679 -179.144 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.743 ' N ' HD23 ' A' ' 17' ' ' LEU . 23.9 p-80 -71.58 -54.33 10.82 Favored 'General case' 0 C--N 1.309 -1.167 0 CA-C-N 115.198 -0.91 . . . . 0.0 110.188 179.855 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.625 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -56.24 -29.92 61.68 Favored 'General case' 0 C--N 1.317 -0.827 0 CA-C-N 115.345 -0.843 . . . . 0.0 108.859 178.999 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.524 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.8 -62.22 1.7 Allowed 'General case' 0 C--N 1.322 -0.588 0 CA-C-N 114.692 -1.14 . . . . 0.0 109.173 179.132 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -55.73 -36.61 67.45 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.6 -0.727 . . . . 0.0 109.301 179.167 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.46 -47.2 82.46 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-N 115.089 -0.96 . . . . 0.0 109.997 179.394 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.425 HD23 ' CD1' ' A' ' 19' ' ' LEU . 1.9 mm? . . . . . 0 C--N 1.322 -0.616 0 CA-C-N 115.409 -0.814 . . . . 0.0 110.064 179.835 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.45 -0.447 0 N-CA-C 108.643 -0.873 . . . . 0.0 108.643 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.606 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -39.58 -44.85 1.52 Allowed 'General case' 0 CA--C 1.513 -0.46 0 CA-C-N 115.237 -0.892 . . . . 0.0 109.764 179.475 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.606 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 11.7 m80 -64.12 -58.13 7.55 Favored 'General case' 0 C--N 1.313 -0.987 0 CA-C-N 115.238 -0.892 . . . . 0.0 109.196 178.879 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.527 HD23 ' N ' ' A' ' 20' ' ' ALA . 0.2 OUTLIER -51.55 -32.98 30.28 Favored 'General case' 0 C--N 1.316 -0.867 0 CA-C-N 114.545 -1.207 . . . . 0.0 108.447 179.133 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.527 ' N ' HD23 ' A' ' 19' ' ' LEU . . . -74.65 -50.19 18.63 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 114.714 -1.13 . . . . 0.0 108.934 178.911 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.9 tt -55.36 -42.03 73.34 Favored 'General case' 0 C--N 1.32 -0.695 0 CA-C-N 115.266 -0.879 . . . . 0.0 109.024 178.727 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.25 -46.68 72.67 Favored 'General case' 0 C--N 1.322 -0.625 0 CA-C-N 115.742 -0.663 . . . . 0.0 109.567 179.007 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 52.3 mt . . . . . 0 C--N 1.321 -0.643 0 CA-C-N 115.543 -0.753 . . . . 0.0 109.912 179.291 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.514 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.449 -0.514 0 CA-C-O 120.459 0.171 . . . . 0.0 110.912 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' LEU . . . . . 0.618 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -30.2 -45.17 0.06 Allowed 'General case' 0 CA--C 1.514 -0.426 0 O-C-N 124.013 0.82 . . . . 0.0 110.539 -179.001 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 18' ' ' HIS . . . . . 0.618 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 5.1 m80 -71.36 -61.79 1.64 Allowed 'General case' 0 C--N 1.311 -1.084 0 CA-C-N 114.739 -1.119 . . . . 0.0 110.052 179.32 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.551 HD23 ' C ' ' A' ' 19' ' ' LEU . 4.6 tt -53.29 -28.21 26.91 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 114.675 -1.148 . . . . 0.0 109.452 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.514 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.49 -50.79 19.71 Favored 'General case' 0 C--N 1.32 -0.691 0 CA-C-N 114.855 -1.066 . . . . 0.0 108.791 179.408 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.8 mt -56.73 -53.78 53.83 Favored 'General case' 0 C--N 1.322 -0.59 0 N-CA-C 108.565 -0.902 . . . . 0.0 108.565 178.815 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.35 -29.93 61.99 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 114.7 -1.137 . . . . 0.0 110.243 178.94 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.323 -0.554 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 179.707 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.8 mttm . . . . . 0 N--CA 1.488 1.448 0 N-CA-C 108.792 -0.818 . . . . 0.0 108.792 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.5 mmtp -146.72 98.43 3.06 Favored 'General case' 0 C--N 1.326 -0.429 0 N-CA-C 109.758 -0.46 . . . . 0.0 109.758 179.557 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -72.5 60.18 0.46 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.124 -179.793 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.437 ' HA ' HD23 ' A' ' 7' ' ' LEU . 22.1 mt -48.46 -57.33 6.27 Favored 'General case' 0 CA--C 1.511 -0.537 0 CA-C-O 121.624 0.726 . . . . 0.0 109.628 179.854 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.629 HD12 ' N ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -43.18 -48.29 6.44 Favored 'General case' 0 C--N 1.314 -0.964 0 CA-C-N 114.224 -1.353 . . . . 0.0 109.998 179.93 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 10' ' ' HIS . . . -70.9 -43.91 67.33 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-N 114.974 -1.012 . . . . 0.0 109.925 179.451 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.437 HD23 ' HA ' ' A' ' 4' ' ' LEU . 0.1 OUTLIER -56.83 -43.91 81.53 Favored 'General case' 0 C--N 1.321 -0.663 0 CA-C-N 115.587 -0.733 . . . . 0.0 109.517 179.338 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.435 ' N ' ' HG ' ' A' ' 7' ' ' LEU . . . -65.49 -55.05 20.01 Favored 'General case' 0 C--N 1.319 -0.72 0 CA-C-N 115.095 -0.957 . . . . 0.0 110.598 179.636 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.451 ' HA ' HD13 ' A' ' 9' ' ' LEU . 2.1 mm? -62.72 -61.25 2.55 Favored 'General case' 0 C--N 1.317 -0.823 0 CA-C-N 114.621 -1.172 . . . . 0.0 111.556 -179.592 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.501 ' O ' ' N ' ' A' ' 12' ' ' LEU . 57.0 t-80 -49.75 -71.35 0.07 Allowed 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.977 -1.01 . . . . 0.0 112.029 -178.396 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 55.1 m80 -65.03 63.12 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.585 0 CA-C-N 115.958 -0.564 . . . . 0.0 111.552 -178.466 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.501 ' N ' ' O ' ' A' ' 10' ' ' HIS . 3.7 mt -94.64 -61.21 1.54 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.646 -0.706 . . . . 0.0 109.217 178.652 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.07 141.62 31.6 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 115.316 -0.856 . . . . 0.0 108.982 178.416 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.44 ' O ' ' HG ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER 166.97 -42.18 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 123.369 0.418 . . . . 0.0 111.441 -179.83 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.876 ' H ' HD12 ' A' ' 15' ' ' LEU . 2.0 mp -69.7 -22.36 63.41 Favored 'General case' 0 C--N 1.314 -0.945 0 CA-C-O 121.343 0.592 . . . . 0.0 110.36 -178.874 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.45 ' HA ' HD23 ' A' ' 19' ' ' LEU . . . -67.33 -63.91 0.96 Allowed 'General case' 0 C--N 1.319 -0.748 0 CA-C-N 115.099 -0.955 . . . . 0.0 112.042 -178.564 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.499 ' H ' ' CD2' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -33.19 -51.28 0.32 Allowed 'General case' 0 C--N 1.323 -0.547 0 CA-C-N 115.658 -0.701 . . . . 0.0 111.022 -178.512 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 39.8 m80 -61.77 -60.42 3.68 Favored 'General case' 0 C--N 1.309 -1.186 0 CA-C-N 114.791 -1.095 . . . . 0.0 110.679 -179.691 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.622 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.1 OUTLIER -54.76 -37.75 66.37 Favored 'General case' 0 C--N 1.315 -0.913 0 CA-C-N 114.344 -1.298 . . . . 0.0 109.24 -179.374 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.49 ' N ' ' HG ' ' A' ' 19' ' ' LEU . . . -62.57 -54.94 32.23 Favored 'General case' 0 C--N 1.314 -0.973 0 CA-C-N 114.357 -1.292 . . . . 0.0 109.407 179.26 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.3 mt -56.41 -50.37 71.81 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 115.265 -0.88 . . . . 0.0 109.152 178.889 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.62 -43.79 72.54 Favored 'General case' 0 C--N 1.322 -0.594 0 CA-C-N 114.892 -1.049 . . . . 0.0 110.87 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.404 ' HB2' ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -71.27 -55.75 7.43 Favored 'General case' 0 C--N 1.324 -0.534 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.603 -179.903 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -60.89 -36.66 79.8 Favored 'General case' 0 C--N 1.323 -0.583 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.221 -179.87 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.6 tptm 56.75 -161.18 0.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.114 -179.63 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.776 0 CA-C-O 118.393 -0.813 . . . . 0.0 109.771 179.612 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 46.3 mttp . . . . . 0 N--CA 1.491 1.591 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER -55.21 146.16 19.57 Favored 'General case' 0 C--O 1.236 0.35 0 N-CA-C 109.042 -0.725 . . . . 0.0 109.042 178.72 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.847 ' HB1' ' HB3' ' A' ' 6' ' ' ALA . . . -66.68 53.09 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 CA-C-O 120.784 0.325 . . . . 0.0 111.078 -179.115 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 2' ' ' LYS . 4.6 mp -55.57 -64.99 0.67 Allowed 'General case' 0 CA--C 1.513 -0.462 0 CA-C-O 121.427 0.632 . . . . 0.0 109.564 179.445 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 16.0 mt -48.41 -55.93 9.51 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-N 114.463 -1.244 . . . . 0.0 109.422 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.847 ' HB3' ' HB1' ' A' ' 3' ' ' ALA . . . -48.65 -46.15 39.59 Favored 'General case' 0 C--N 1.321 -0.649 0 CA-C-N 114.365 -1.288 . . . . 0.0 110.272 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.3 mp -66.27 -61.51 1.98 Allowed 'General case' 0 C--N 1.318 -0.803 0 CA-C-N 115.41 -0.814 . . . . 0.0 109.367 179.195 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -45.56 -53.27 9.31 Favored 'General case' 0 C--N 1.318 -0.762 0 CA-C-N 114.548 -1.206 . . . . 0.0 110.072 179.667 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.4 mt -49.37 -68.21 0.2 Allowed 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 114.477 -1.238 . . . . 0.0 110.46 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -58.55 -45.82 88.16 Favored 'General case' 0 C--N 1.317 -0.839 0 CA-C-N 114.992 -1.003 . . . . 0.0 111.276 -179.053 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 35.8 m-70 -68.16 50.53 0.06 Allowed 'General case' 0 C--N 1.322 -0.618 0 CA-C-N 116.213 -0.448 . . . . 0.0 112.024 -178.454 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 23.8 mt -54.51 -44.33 72.63 Favored 'General case' 0 C--N 1.327 -0.406 0 N-CA-C 108.659 -0.867 . . . . 0.0 108.659 178.418 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.582 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . 58.9 -171.14 0.12 Allowed 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 114.286 -1.325 . . . . 0.0 111.107 179.275 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.756 ' HA ' HD23 ' A' ' 17' ' ' LEU . 2.3 m-70 70.77 -29.74 0.19 Allowed 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.423 -179.184 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.582 ' H ' ' C ' ' A' ' 13' ' ' ALA . 5.8 mt -82.51 -8.34 59.62 Favored 'General case' 0 C--N 1.315 -0.903 0 CA-C-N 115.188 -0.914 . . . . 0.0 110.785 -179.915 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.554 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -104.92 -38.19 6.72 Favored 'General case' 0 C--N 1.322 -0.608 0 N-CA-C 113.145 0.795 . . . . 0.0 113.145 -178.148 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.756 HD23 ' HA ' ' A' ' 14' ' ' HIS . 2.7 pp -40.59 -51.89 2.92 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 121.677 0.751 . . . . 0.0 111.23 -178.283 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.741 ' N ' HD12 ' A' ' 17' ' ' LEU . 4.8 p80 -70.39 -43.94 69.04 Favored 'General case' 0 C--N 1.306 -1.319 0 CA-C-N 114.902 -1.045 . . . . 0.0 109.53 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.652 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -56.78 -30.19 63.4 Favored 'General case' 0 C--N 1.314 -0.948 0 CA-C-N 114.452 -1.249 . . . . 0.0 108.044 178.331 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.57 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -62.55 -56.7 15.47 Favored 'General case' 0 C--N 1.323 -0.556 0 CA-C-N 115.054 -0.976 . . . . 0.0 108.927 178.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.583 HD12 ' HA ' ' A' ' 18' ' ' HIS . 4.7 mt -56.68 -47.14 80.52 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 115.389 -0.823 . . . . 0.0 109.16 178.591 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.82 -34.56 73.23 Favored 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 115.096 -0.956 . . . . 0.0 109.753 179.07 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 19' ' ' LEU . 6.0 tt -79.15 -27.95 42.79 Favored 'General case' 0 C--N 1.32 -0.716 0 CA-C-N 115.493 -0.776 . . . . 0.0 109.617 179.713 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.527 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -78.68 -33.17 47.19 Favored 'General case' 0 C--N 1.323 -0.551 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.752 -179.827 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 53.9 -122.42 1.99 Allowed 'General case' 0 C--N 1.322 -0.618 0 N-CA-C 109.873 -0.417 . . . . 0.0 109.873 -179.172 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.432 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.215 -0.736 0 CA-C-O 118.099 -0.953 . . . . 0.0 110.612 179.692 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.444 ' HB3' HD22 ' A' ' 4' ' ' LEU . 16.6 mmtm . . . . . 0 N--CA 1.488 1.433 0 N-CA-C 108.931 -0.766 . . . . 0.0 108.931 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.3 mmtp -139.97 -120.79 0.12 Allowed 'General case' 0 C--N 1.33 -0.244 0 N-CA-C 109.818 -0.438 . . . . 0.0 109.818 179.855 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -44.59 -24.88 0.22 Allowed 'General case' 0 N--CA 1.467 0.383 0 O-C-N 123.276 0.36 . . . . 0.0 111.208 179.927 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.813 HD23 ' N ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -42.45 -41.76 3.03 Favored 'General case' 0 C--N 1.324 -0.502 0 CA-C-O 121.384 0.612 . . . . 0.0 109.472 179.41 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.813 ' N ' HD23 ' A' ' 4' ' ' LEU . 41.5 tp -45.08 -50.26 11.11 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 115.021 -0.99 . . . . 0.0 109.735 179.519 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.6 -43.18 99.45 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 115.612 -0.722 . . . . 0.0 109.977 179.662 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 15.7 tp -61.2 -44.54 97.11 Favored 'General case' 0 C--N 1.321 -0.659 0 CA-C-N 115.218 -0.901 . . . . 0.0 109.44 179.5 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.91 -51.77 24.06 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-N 115.019 -0.991 . . . . 0.0 110.713 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 39.5 tp -43.93 -72.47 0.06 Allowed 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 114.213 -1.358 . . . . 0.0 112.821 -178.801 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.477 ' O ' ' N ' ' A' ' 12' ' ' LEU . 20.3 t60 -80.38 -72.54 0.41 Allowed 'General case' 0 C--N 1.323 -0.587 0 N-CA-C 113.653 0.983 . . . . 0.0 113.653 -176.767 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.428 ' CD2' ' H ' ' A' ' 11' ' ' HIS . 52.9 m-70 -49.9 83.63 0.0 OUTLIER 'General case' 0 C--N 1.319 -0.725 0 N-CA-C 112.664 0.616 . . . . 0.0 112.664 -176.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.477 ' N ' ' O ' ' A' ' 10' ' ' HIS . 28.2 mt -87.16 -47.39 8.91 Favored 'General case' 0 CA--C 1.518 -0.262 0 CA-C-O 121.3 0.571 . . . . 0.0 110.201 179.035 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.829 ' HB3' ' HB3' ' A' ' 16' ' ' ALA . . . -40.93 140.95 0.66 Allowed 'General case' 0 C--N 1.321 -0.648 0 CA-C-N 114.641 -1.163 . . . . 0.0 112.01 -178.59 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 28.2 m80 -66.55 -52.39 46.18 Favored 'General case' 0 C--N 1.323 -0.565 0 CA-C-N 114.939 -1.028 . . . . 0.0 111.434 179.874 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.595 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 13.2 mt -72.62 -4.17 29.26 Favored 'General case' 0 C--N 1.316 -0.848 0 CA-C-N 115.2 -0.909 . . . . 0.0 110.948 -178.825 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.829 ' HB3' ' HB3' ' A' ' 13' ' ' ALA . . . -106.4 -52.51 2.78 Favored 'General case' 0 C--N 1.314 -0.946 0 CA-C-N 115.574 -0.739 . . . . 0.0 112.528 -178.752 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.761 HD12 ' N ' ' A' ' 18' ' ' HIS . 3.8 pp -43.6 -51.79 6.71 Favored 'General case' 0 C--N 1.321 -0.664 0 CA-C-O 121.518 0.675 . . . . 0.0 112.138 -177.711 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.761 ' N ' HD12 ' A' ' 17' ' ' LEU . 4.3 p80 -62.31 -45.72 91.99 Favored 'General case' 0 C--N 1.303 -1.429 0 CA-C-N 115.259 -0.882 . . . . 0.0 110.498 -179.35 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.701 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.6 OUTLIER -65.69 -32.02 73.35 Favored 'General case' 0 C--N 1.312 -1.044 0 CA-C-N 114.821 -1.081 . . . . 0.0 108.686 179.336 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.507 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -59.26 -50.85 72.42 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 115.024 -0.989 . . . . 0.0 109.787 179.705 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 52.2 tp -58.45 -52.76 64.28 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-N 115.349 -0.841 . . . . 0.0 109.145 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.12 -41.39 71.64 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.302 -0.863 . . . . 0.0 110.221 179.74 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.429 ' HB2' ' O ' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -61.27 -55.48 31.43 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.569 -0.741 . . . . 0.0 109.563 179.662 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.22 -55.57 30.64 Favored 'General case' 0 C--N 1.321 -0.669 0 CA-C-N 115.668 -0.696 . . . . 0.0 109.803 179.503 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.553 ' NZ ' ' O ' ' A' ' 25' ' ' LYS . 0.1 OUTLIER 178.45 128.22 0.06 Allowed 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.475 -0.784 . . . . 0.0 110.038 179.574 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.786 0 CA-C-O 118.085 -0.96 . . . . 0.0 110.187 179.384 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 30.5 mmtp . . . . . 0 N--CA 1.484 1.274 0 N-CA-C 108.815 -0.809 . . . . 0.0 108.815 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 20.3 mtpp -91.92 -41.05 10.81 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-O 120.892 0.377 . . . . 0.0 110.047 179.641 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -71.1 70.53 0.54 Allowed 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.813 -179.238 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 21.0 mt -113.86 -83.92 0.6 Allowed 'General case' 0 C--N 1.328 -0.363 0 CA-C-O 121.224 0.535 . . . . 0.0 110.507 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.441 HD23 ' H ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -50.72 -48.97 58.73 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.371 -0.831 . . . . 0.0 110.678 -179.927 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -47.46 -43.98 24.62 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-N 115.31 -0.859 . . . . 0.0 110.399 -179.61 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.42 ' O ' ' N ' ' A' ' 11' ' ' HIS . 8.4 mp -65.28 -62.13 1.72 Allowed 'General case' 0 C--N 1.32 -0.68 0 CA-C-N 115.391 -0.822 . . . . 0.0 109.401 179.262 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -43.8 -53.08 6.23 Favored 'General case' 0 C--N 1.321 -0.668 0 CA-C-N 114.739 -1.119 . . . . 0.0 109.182 179.337 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.473 HD12 HD12 ' A' ' 12' ' ' LEU . 14.6 tp -58.02 -64.43 0.91 Allowed 'General case' 0 C--N 1.318 -0.765 0 CA-C-N 114.22 -1.354 . . . . 0.0 110.109 179.251 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.409 ' HA ' ' CB ' ' A' ' 20' ' ' ALA . 71.2 t60 -49.36 -33.39 13.42 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 115.382 -0.826 . . . . 0.0 110.63 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.42 ' N ' ' O ' ' A' ' 7' ' ' LEU . 88.2 m-70 -95.18 14.29 22.61 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 116.056 -0.52 . . . . 0.0 112.15 -179.28 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.473 HD12 HD12 ' A' ' 9' ' ' LEU . 4.8 mt -67.34 -60.67 2.39 Favored 'General case' 0 N--CA 1.465 0.31 0 N-CA-C 108.914 -0.773 . . . . 0.0 108.914 178.707 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -160.49 158.01 28.57 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.021 -0.99 . . . . 0.0 109.618 179.215 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.669 ' HA ' HD23 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -54.37 -31.98 55.97 Favored 'General case' 0 C--N 1.322 -0.603 0 CA-C-O 121.286 0.565 . . . . 0.0 109.968 179.505 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.48 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 17.7 mt -66.32 -9.52 33.79 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 114.942 -1.026 . . . . 0.0 109.127 179.201 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.511 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -114.62 -39.68 3.73 Favored 'General case' 0 C--N 1.321 -0.651 0 CA-C-N 114.896 -1.047 . . . . 0.0 110.899 -179.058 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.669 HD23 ' HA ' ' A' ' 14' ' ' HIS . 0.4 OUTLIER -38.18 -46.46 1.06 Allowed 'General case' 0 C--N 1.322 -0.602 0 CA-C-O 121.528 0.68 . . . . 0.0 111.051 -179.037 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.658 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 8.8 p80 -73.58 -49.25 27.23 Favored 'General case' 0 C--N 1.31 -1.132 0 CA-C-N 114.797 -1.092 . . . . 0.0 109.991 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.658 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 1.5 tm? -57.24 -29.08 63.48 Favored 'General case' 0 C--N 1.318 -0.801 0 CA-C-N 114.849 -1.069 . . . . 0.0 108.345 179.352 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.511 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -71.33 -48.74 48.49 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 114.768 -1.105 . . . . 0.0 109.492 179.163 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.571 HD12 ' HA ' ' A' ' 18' ' ' HIS . 42.9 mt -51.08 -52.9 38.94 Favored 'General case' 0 C--N 1.32 -0.689 0 N-CA-C 108.692 -0.855 . . . . 0.0 108.692 178.78 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.2 -28.87 63.23 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 114.526 -1.215 . . . . 0.0 110.405 179.487 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.9 tt -82.31 -47.65 12.12 Favored 'General case' 0 C--N 1.32 -0.682 0 CA-C-O 121.486 0.66 . . . . 0.0 109.731 -179.814 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -64.38 -47.12 80.44 Favored 'General case' 0 C--N 1.322 -0.621 0 CA-C-N 114.913 -1.04 . . . . 0.0 109.946 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.525 ' NZ ' ' OXT' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -73.1 143.15 47.48 Favored 'General case' 0 C--N 1.318 -0.784 0 CA-C-N 115.661 -0.7 . . . . 0.0 110.617 179.945 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.525 ' OXT' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.816 0 CA-C-O 118.58 -0.724 . . . . 0.0 109.059 179.103 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.487 1.415 0 N-CA-C 108.619 -0.882 . . . . 0.0 108.619 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -52.72 139.77 25.48 Favored 'General case' 0 C--O 1.235 0.34 0 CA-C-N 116.097 -0.501 . . . . 0.0 111.16 -179.363 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -80.09 2.27 24.66 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.129 179.247 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 21.0 tp -42.46 -41.18 2.84 Favored 'General case' 0 CA--C 1.518 -0.267 0 CA-C-N 115.607 -0.724 . . . . 0.0 109.784 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.531 HD12 ' N ' ' A' ' 5' ' ' LEU . 7.6 mp -47.54 -57.38 5.48 Favored 'General case' 0 C--N 1.315 -0.909 0 CA-C-N 114.92 -1.036 . . . . 0.0 109.472 179.626 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.58 -40.45 71.99 Favored 'General case' 0 C--N 1.322 -0.628 0 CA-C-N 114.459 -1.246 . . . . 0.0 110.541 179.871 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 28.9 tp -67.25 -44.63 78.93 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.264 179.87 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.4 -54.21 15.55 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.142 -0.936 . . . . 0.0 110.567 -179.898 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.497 ' O ' HD23 ' A' ' 12' ' ' LEU . 5.3 mt -52.85 -69.27 0.12 Allowed 'General case' 0 C--N 1.319 -0.742 0 CA-C-N 114.967 -1.015 . . . . 0.0 111.512 -179.127 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.618 ' CG ' ' H ' ' A' ' 11' ' ' HIS . 25.2 t-80 -85.7 -179.14 6.8 Favored 'General case' 0 C--N 1.318 -0.769 0 CA-C-N 115.363 -0.835 . . . . 0.0 111.387 -178.308 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.618 ' H ' ' CG ' ' A' ' 10' ' ' HIS . 18.9 m80 75.4 -9.0 1.47 Allowed 'General case' 0 C--O 1.234 0.277 0 CA-C-N 115.519 -0.764 . . . . 0.0 111.993 179.135 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.953 HD12 ' N ' ' A' ' 13' ' ' ALA . 1.2 pp -52.09 -49.72 63.02 Favored 'General case' 0 C--N 1.326 -0.447 0 C-N-CA 120.23 -0.588 . . . . 0.0 110.344 -179.787 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.953 ' N ' HD12 ' A' ' 12' ' ' LEU . . . 51.46 178.38 0.02 OUTLIER 'General case' 0 C--N 1.321 -0.651 0 CA-C-N 115.292 -0.867 . . . . 0.0 110.607 -179.747 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 18.9 m80 70.73 -48.01 0.65 Allowed 'General case' 0 CA--C 1.507 -0.707 0 CA-C-O 122.589 1.185 . . . . 0.0 109.148 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.658 ' HB2' HD13 ' A' ' 12' ' ' LEU . 58.3 mt -73.97 -12.38 60.62 Favored 'General case' 0 C--N 1.3 -1.578 0 CA-C-N 113.102 -1.863 . . . . 0.0 108.951 178.753 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.62 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -97.73 -37.33 9.92 Favored 'General case' 0 C--N 1.32 -0.68 0 CA-C-N 114.942 -1.026 . . . . 0.0 110.951 -179.63 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.691 HD23 ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -36.55 -52.79 0.87 Allowed 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 121.654 0.74 . . . . 0.0 110.772 -179.129 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.691 ' N ' HD23 ' A' ' 17' ' ' LEU . 12.1 p80 -72.69 -46.82 51.82 Favored 'General case' 0 C--N 1.306 -1.323 0 CA-C-N 115.095 -0.957 . . . . 0.0 109.865 179.498 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.613 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 2.6 tt -55.13 -29.17 57.14 Favored 'General case' 0 C--N 1.315 -0.909 0 CA-C-N 114.961 -1.018 . . . . 0.0 108.4 178.693 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.62 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.06 -50.73 70.81 Favored 'General case' 0 CA--C 1.51 -0.587 0 N-CA-C 108.211 -1.033 . . . . 0.0 108.211 178.894 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 25' ' ' LYS . 11.0 mp -63.91 -38.5 91.33 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-N 114.942 -1.026 . . . . 0.0 108.47 178.212 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.443 ' HB3' ' HA ' ' A' ' 19' ' ' LEU . . . -63.12 -49.76 73.15 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.898 -1.046 . . . . 0.0 110.665 179.438 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.6 HD13 ' HG ' ' A' ' 19' ' ' LEU . 1.3 mp -61.81 -59.83 4.55 Favored 'General case' 0 C--N 1.324 -0.51 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.275 -179.904 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.427 ' O ' ' CB ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.62 -23.86 67.4 Favored 'General case' 0 C--N 1.317 -0.838 0 CA-C-N 115.156 -0.929 . . . . 0.0 109.961 179.788 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.476 ' N ' ' O ' ' A' ' 21' ' ' LEU . 8.9 tmtm? 82.37 133.05 0.05 Allowed 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 115.04 -0.982 . . . . 0.0 109.371 -179.387 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.216 -0.681 0 CA-C-O 117.896 -1.05 . . . . 0.0 109.903 -179.734 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 12.5 mmtm . . . . . 0 N--CA 1.49 1.54 0 N-CA-C 108.582 -0.896 . . . . 0.0 108.582 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.596 ' CG ' ' N ' ' A' ' 3' ' ' ALA . 10.9 tttp 62.12 163.72 0.09 Allowed 'General case' 0 N--CA 1.464 0.238 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.323 -179.422 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.596 ' N ' ' CG ' ' A' ' 2' ' ' LYS . . . -67.09 95.0 0.37 Allowed 'General case' 0 N--CA 1.45 -0.458 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 178.005 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 53.9 tp -149.94 -64.0 0.21 Allowed 'General case' 0 C--N 1.326 -0.424 0 CA-C-O 121.234 0.54 . . . . 0.0 109.865 -178.652 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.463 HD23 ' N ' ' A' ' 5' ' ' LEU . 0.3 OUTLIER -45.89 -43.57 13.78 Favored 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 115.481 -0.782 . . . . 0.0 109.774 179.726 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.528 ' HB1' HD13 ' A' ' 17' ' ' LEU . . . -55.95 -46.31 78.6 Favored 'General case' 0 C--N 1.318 -0.78 0 CA-C-N 115.575 -0.739 . . . . 0.0 109.673 179.264 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.424 ' H ' ' HG ' ' A' ' 7' ' ' LEU . 1.5 mt -67.71 -44.83 76.74 Favored 'General case' 0 C--N 1.324 -0.533 0 N-CA-C 108.846 -0.798 . . . . 0.0 108.846 179.081 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -56.18 -52.69 63.47 Favored 'General case' 0 C--N 1.321 -0.669 0 CA-C-N 114.55 -1.205 . . . . 0.0 109.572 179.202 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.713 HD23 HD21 ' A' ' 21' ' ' LEU . 70.3 tp -51.54 -61.11 2.45 Favored 'General case' 0 C--N 1.314 -0.966 0 CA-C-N 114.508 -1.223 . . . . 0.0 110.866 -179.619 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -136.03 92.89 2.85 Favored 'General case' 0 C--N 1.323 -0.576 0 CA-C-O 121.848 0.832 . . . . 0.0 112.541 -179.785 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.486 ' O ' ' NE2' ' A' ' 14' ' ' HIS . 5.5 p-80 -94.73 22.79 5.97 Favored 'General case' 0 C--N 1.32 -0.682 0 CA-C-N 113.97 -1.468 . . . . 0.0 109.608 178.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 2.1 mt -71.9 -71.42 0.28 Allowed 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.969 0.414 . . . . 0.0 111.383 -178.352 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.512 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . -94.42 -34.26 12.81 Favored 'General case' 0 C--N 1.319 -0.753 0 CA-C-N 115.59 -0.732 . . . . 0.0 111.699 -178.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.584 ' HA ' HD23 ' A' ' 17' ' ' LEU . 20.5 m-70 75.12 -44.65 0.54 Allowed 'General case' 0 N--CA 1.469 0.481 0 CA-C-O 122.139 0.971 . . . . 0.0 108.824 -178.408 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.539 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -68.26 -25.74 65.33 Favored 'General case' 0 C--N 1.308 -1.224 0 CA-C-N 113.705 -1.589 . . . . 0.0 108.662 179.011 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.527 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -98.16 -35.5 10.36 Favored 'General case' 0 C--N 1.309 -1.194 0 CA-C-N 114.021 -1.445 . . . . 0.0 110.623 -179.916 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.72 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.4 OUTLIER -33.77 -45.75 0.19 Allowed 'General case' 0 C--N 1.327 -0.395 0 CA-C-O 121.502 0.668 . . . . 0.0 111.34 -179.097 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.612 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 13.6 p80 -82.53 -48.84 10.56 Favored 'General case' 0 C--N 1.305 -1.332 0 CA-C-N 114.963 -1.017 . . . . 0.0 110.847 -179.231 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.612 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 6.2 tt -57.61 -28.99 64.15 Favored 'General case' 0 C--N 1.317 -0.817 0 CA-C-N 114.892 -1.049 . . . . 0.0 108.865 179.357 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.527 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -75.05 -59.0 2.94 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.603 -1.18 . . . . 0.0 109.777 179.52 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.713 HD21 HD23 ' A' ' 9' ' ' LEU . 1.4 mm? -50.11 -39.83 44.03 Favored 'General case' 0 C--N 1.321 -0.631 0 CA-C-N 115.674 -0.694 . . . . 0.0 109.54 179.508 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.36 -49.56 75.77 Favored 'General case' 0 C--N 1.318 -0.789 0 CA-C-N 115.027 -0.988 . . . . 0.0 111.003 -179.772 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 55.0 mt -83.38 -46.9 12.02 Favored 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 115.872 -0.604 . . . . 0.0 111.295 -179.362 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.65 -51.58 69.19 Favored 'General case' 0 C--N 1.315 -0.896 0 CA-C-N 115.283 -0.871 . . . . 0.0 111.701 -178.701 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 tmtt? -84.53 167.6 16.19 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 121.011 0.434 . . . . 0.0 110.921 -179.097 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.211 -0.937 0 CA-C-O 118.444 -0.789 . . . . 0.0 109.79 179.833 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 23.2 mmtp . . . . . 0 N--CA 1.489 1.51 0 N-CA-C 108.976 -0.75 . . . . 0.0 108.976 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 4' ' ' LEU . 7.3 mtpp -74.75 165.66 24.86 Favored 'General case' 0 C--O 1.236 0.386 0 N-CA-C 109.802 -0.444 . . . . 0.0 109.802 179.301 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.402 ' O ' ' HG ' ' A' ' 7' ' ' LEU . . . -69.99 49.11 0.1 Allowed 'General case' 0 C--N 1.323 -0.558 0 N-CA-C 109.776 -0.453 . . . . 0.0 109.776 178.876 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.406 ' N ' ' O ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -77.85 -64.54 1.13 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 121.325 0.583 . . . . 0.0 110.246 -179.541 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.541 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 26.1 tp -42.09 -43.65 3.34 Favored 'General case' 0 C--N 1.322 -0.623 0 CA-C-N 115.114 -0.948 . . . . 0.0 109.674 179.814 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.549 ' O ' ' HB2' ' A' ' 10' ' ' HIS . . . -48.14 -51.3 25.45 Favored 'General case' 0 C--N 1.318 -0.772 0 CA-C-N 114.915 -1.039 . . . . 0.0 109.927 179.409 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.414 ' HG ' ' H ' ' A' ' 7' ' ' LEU . 4.9 mt -59.85 -46.75 88.31 Favored 'General case' 0 C--N 1.324 -0.53 0 CA-C-O 121.613 0.72 . . . . 0.0 109.674 179.528 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.541 ' HB3' ' O ' ' A' ' 5' ' ' LEU . . . -44.64 -54.54 6.05 Favored 'General case' 0 C--N 1.317 -0.847 0 CA-C-N 114.707 -1.133 . . . . 0.0 110.493 -179.733 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -85.73 -3.92 59.02 Favored 'General case' 0 C--N 1.314 -0.939 0 CA-C-N 114.776 -1.102 . . . . 0.0 111.374 -179.194 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.581 ' CG ' ' H ' ' A' ' 11' ' ' HIS . 17.2 t-80 -80.48 -136.44 0.03 OUTLIER 'General case' 0 N--CA 1.465 0.296 0 CA-C-O 120.914 0.388 . . . . 0.0 110.577 -179.892 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.581 ' H ' ' CG ' ' A' ' 10' ' ' HIS . 96.5 m-70 54.14 41.82 31.84 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.6 -0.727 . . . . 0.0 111.667 179.235 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 14' ' ' HIS . 10.9 mp -72.96 -35.27 66.91 Favored 'General case' 0 CA--C 1.513 -0.444 0 N-CA-C 108.692 -0.855 . . . . 0.0 108.692 178.165 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.553 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . 28.46 -90.45 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 114.645 -1.161 . . . . 0.0 111.779 179.495 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.456 ' N ' ' O ' ' A' ' 12' ' ' LEU . 33.1 m-70 -41.03 -40.07 1.36 Allowed 'General case' 0 C--N 1.323 -0.576 0 CA-C-O 121.418 0.627 . . . . 0.0 111.008 -179.876 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.587 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 4.5 mt -93.37 -4.17 51.98 Favored 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.974 -1.012 . . . . 0.0 111.515 -178.51 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.573 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -118.35 -46.14 2.6 Favored 'General case' 0 C--N 1.318 -0.784 0 N-CA-C 112.673 0.62 . . . . 0.0 112.673 -179.011 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.763 HD12 ' N ' ' A' ' 18' ' ' HIS . 3.8 pp -41.53 -50.62 4.0 Favored 'General case' 0 C--N 1.322 -0.591 0 CA-C-O 121.551 0.691 . . . . 0.0 111.002 -178.425 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.763 ' N ' HD12 ' A' ' 17' ' ' LEU . 4.7 p80 -60.89 -51.13 70.6 Favored 'General case' 0 C--N 1.309 -1.185 0 CA-C-N 114.873 -1.058 . . . . 0.0 110.029 179.719 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.728 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 34.6 tp -60.72 -32.51 71.77 Favored 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 114.622 -1.172 . . . . 0.0 108.634 178.683 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.573 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.15 -46.46 83.95 Favored 'General case' 0 C--N 1.319 -0.751 0 CA-C-N 114.797 -1.092 . . . . 0.0 109.229 179.242 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.456 HD22 ' HB2' ' A' ' 26' ' ' ALA . 0.5 OUTLIER -63.58 -47.71 80.38 Favored 'General case' 0 C--N 1.318 -0.77 0 CA-C-N 114.965 -1.016 . . . . 0.0 108.891 178.663 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.45 -43.05 93.23 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.104 -0.953 . . . . 0.0 109.684 179.159 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.9 tp -60.99 -47.52 86.06 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.621 -0.718 . . . . 0.0 109.608 179.557 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.608 ' O ' ' CB ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -63.55 -49.13 74.66 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 115.322 -0.854 . . . . 0.0 109.331 179.321 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.608 ' CB ' ' O ' ' A' ' 24' ' ' LYS . 0.0 OUTLIER 122.27 141.7 0.0 OUTLIER 'General case' 0 N--CA 1.469 0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.721 179.576 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.463 ' N ' ' HG2' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.795 0 CA-C-O 118.067 -0.968 . . . . 0.0 109.985 179.607 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.487 1.396 0 N-CA-C 109.428 -0.582 . . . . 0.0 109.428 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.74 118.98 22.75 Favored 'General case' 0 C--O 1.236 0.38 0 C-N-CA 120.713 -0.395 . . . . 0.0 110.122 179.76 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -163.12 94.99 0.84 Allowed 'General case' 0 C--N 1.33 -0.248 0 C-N-CA 121.141 -0.224 . . . . 0.0 110.869 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.421 ' O ' ' HB3' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -107.86 -75.76 0.63 Allowed 'General case' 0 C--N 1.328 -0.366 0 N-CA-C 109.177 -0.675 . . . . 0.0 109.177 179.315 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 40.0 tp -50.98 -51.33 53.8 Favored 'General case' 0 C--N 1.317 -0.816 0 N-CA-C 108.998 -0.741 . . . . 0.0 108.998 178.66 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 11' ' ' HIS . . . -57.28 -40.8 78.49 Favored 'General case' 0 C--N 1.323 -0.554 0 CA-C-N 115.07 -0.968 . . . . 0.0 110.054 179.522 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.554 ' HA ' ' HA ' ' A' ' 11' ' ' HIS . 13.0 tp -57.23 -46.36 83.03 Favored 'General case' 0 C--N 1.327 -0.381 0 N-CA-C 108.654 -0.869 . . . . 0.0 108.654 179.157 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.24 -53.47 57.9 Favored 'General case' 0 C--N 1.315 -0.897 0 CA-C-N 115.263 -0.88 . . . . 0.0 109.016 178.516 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.2 mp -56.23 -74.35 0.05 OUTLIER 'General case' 0 C--N 1.318 -0.795 0 CA-C-N 114.421 -1.263 . . . . 0.0 111.475 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 10.1 t-160 -160.47 33.32 0.16 Allowed 'General case' 0 N--CA 1.469 0.484 0 N-CA-C 112.035 0.383 . . . . 0.0 112.035 -178.656 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.554 ' HA ' ' HA ' ' A' ' 7' ' ' LEU . 2.8 m-70 69.25 -88.19 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 CA-C-N 116.441 -0.345 . . . . 0.0 111.283 179.501 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.836 ' HB2' ' HB2' ' A' ' 16' ' ' ALA . 58.3 mt -152.09 -50.93 0.11 Allowed 'General case' 0 C--N 1.326 -0.418 0 CA-C-O 121.674 0.75 . . . . 0.0 109.673 -179.565 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . 48.23 -109.21 0.29 Allowed 'General case' 0 C--N 1.318 -0.786 0 CA-C-N 114.701 -1.136 . . . . 0.0 110.637 -179.443 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.651 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -54.84 -22.91 16.05 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.723 -0.217 . . . . 0.0 111.104 -179.709 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 7.5 mt -93.2 -8.93 40.99 Favored 'General case' 0 C--N 1.316 -0.869 0 N-CA-C 109.395 -0.594 . . . . 0.0 109.395 179.332 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.836 ' HB2' ' HB2' ' A' ' 12' ' ' LEU . . . -92.16 -52.73 4.56 Favored 'General case' 0 C--N 1.321 -0.658 0 CA-C-N 115.427 -0.806 . . . . 0.0 112.315 -179.048 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.591 HD23 ' HA ' ' A' ' 14' ' ' HIS . 1.7 pp -32.07 -48.5 0.17 Allowed 'General case' 0 CA--C 1.512 -0.518 0 CA-C-O 121.269 0.557 . . . . 0.0 110.989 -177.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.651 ' NE2' ' O ' ' A' ' 14' ' ' HIS . 3.4 m-70 -59.49 -63.59 1.25 Allowed 'General case' 0 C--N 1.31 -1.13 0 CA-C-N 115.123 -0.944 . . . . 0.0 110.047 179.373 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.711 ' O ' HD13 ' A' ' 19' ' ' LEU . 3.3 tm? -60.03 -26.84 66.42 Favored 'General case' 0 C--N 1.321 -0.654 0 CA-C-N 114.205 -1.362 . . . . 0.0 109.402 -179.569 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.586 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -66.38 -58.24 5.71 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.015 -0.993 . . . . 0.0 109.806 179.372 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.9 tp -56.34 -45.51 80.36 Favored 'General case' 0 C--N 1.319 -0.755 0 CA-C-N 115.142 -0.936 . . . . 0.0 109.666 179.685 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.74 -30.23 60.87 Favored 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.13 -0.941 . . . . 0.0 111.452 -179.538 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -98.18 -44.69 6.49 Favored 'General case' 0 C--N 1.323 -0.544 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.863 -179.249 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.458 ' HD3' ' HB1' ' A' ' 20' ' ' ALA . 13.8 mtpp -63.36 -61.92 2.02 Favored 'General case' 0 C--N 1.317 -0.826 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.479 -179.585 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -98.59 -167.25 1.47 Allowed 'General case' 0 C--N 1.317 -0.837 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.514 -179.482 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.217 -0.628 0 CA-C-O 117.857 -1.068 . . . . 0.0 109.518 -179.77 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.5 tttm . . . . . 0 N--CA 1.485 1.31 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.428 ' O ' ' N ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER -119.27 -54.65 2.19 Favored 'General case' 0 C--N 1.33 -0.275 0 N-CA-C 109.869 -0.419 . . . . 0.0 109.869 179.607 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -69.13 49.27 0.08 Allowed 'General case' 0 C--N 1.326 -0.45 0 CA-C-O 121.025 0.441 . . . . 0.0 109.942 179.049 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 2' ' ' LYS . 7.4 tt -87.76 -70.32 0.64 Allowed 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.32 -179.532 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.638 HD23 ' H ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -46.88 -45.62 20.56 Favored 'General case' 0 C--N 1.323 -0.554 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.047 -179.869 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -54.9 -43.45 73.25 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 115.152 -0.931 . . . . 0.0 109.766 179.353 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.472 ' O ' ' N ' ' A' ' 11' ' ' HIS . 1.7 tt -55.36 -62.93 1.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 CA-C-N 115.184 -0.916 . . . . 0.0 108.735 179.141 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.13 -53.8 38.38 Favored 'General case' 0 C--N 1.318 -0.768 0 CA-C-N 114.85 -1.068 . . . . 0.0 109.205 178.306 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.424 HD12 ' HA ' ' A' ' 9' ' ' LEU . 38.7 tp -41.69 -65.84 0.41 Allowed 'General case' 0 C--N 1.32 -0.675 0 CA-C-N 114.428 -1.26 . . . . 0.0 110.754 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.586 ' O ' ' N ' ' A' ' 12' ' ' LEU . 0.2 OUTLIER -159.2 42.96 0.23 Allowed 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 115.975 -0.557 . . . . 0.0 111.081 -179.86 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.472 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 m-70 52.44 -78.06 0.01 OUTLIER 'General case' 0 N--CA 1.467 0.408 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.854 179.513 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.586 ' N ' ' O ' ' A' ' 10' ' ' HIS . 1.7 mt -78.64 -30.55 46.47 Favored 'General case' 0 C--N 1.322 -0.616 0 N-CA-C 108.376 -0.972 . . . . 0.0 108.376 178.396 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.551 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . 61.99 -43.77 0.16 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 114.601 -1.181 . . . . 0.0 111.862 179.477 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.55 ' N ' ' O ' ' A' ' 12' ' ' LEU . 0.0 OUTLIER 77.27 -30.88 0.17 Allowed 'General case' 0 C--N 1.323 -0.551 0 N-CA-C 108.464 -0.939 . . . . 0.0 108.464 -177.844 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.551 ' H ' ' C ' ' A' ' 13' ' ' ALA . 11.4 mt -77.32 -7.84 56.68 Favored 'General case' 0 C--N 1.318 -0.803 0 N-CA-C 107.138 -1.43 . . . . 0.0 107.138 176.186 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.531 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -87.12 -46.3 9.9 Favored 'General case' 0 C--N 1.322 -0.606 0 CA-C-N 114.265 -1.334 . . . . 0.0 110.909 -179.556 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.628 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.3 pp -36.34 -44.43 0.42 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 121.61 0.719 . . . . 0.0 110.005 -179.358 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.491 ' H ' ' HG ' ' A' ' 17' ' ' LEU . 11.4 m80 -61.03 -62.79 1.6 Allowed 'General case' 0 C--N 1.314 -0.978 0 CA-C-N 114.684 -1.144 . . . . 0.0 109.884 178.923 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.45 -30.28 64.9 Favored 'General case' 0 C--N 1.32 -0.708 0 CA-C-N 114.301 -1.318 . . . . 0.0 109.218 179.668 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.531 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.67 -62.16 1.75 Allowed 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 114.969 -1.014 . . . . 0.0 109.975 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.8 mp -50.82 -52.54 40.22 Favored 'General case' 0 C--N 1.318 -0.787 0 CA-C-N 115.508 -0.769 . . . . 0.0 111.037 179.92 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.86 -41.49 45.52 Favored 'General case' 0 C--N 1.32 -0.701 0 CA-C-N 115.227 -0.897 . . . . 0.0 111.718 -178.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 10.1 mp -90.83 -46.17 8.37 Favored 'General case' 0 C--N 1.317 -0.833 0 CA-C-O 121.182 0.515 . . . . 0.0 111.204 -178.561 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.81 -47.89 83.06 Favored 'General case' 0 C--N 1.317 -0.808 0 CA-C-N 115.558 -0.746 . . . . 0.0 111.409 -178.796 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.5 tmtm? -54.0 131.65 40.9 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-O 121.216 0.531 . . . . 0.0 110.766 -179.031 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.774 0 CA-C-O 117.587 -1.197 . . . . 0.0 108.891 179.105 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.396 0 N-CA-C 108.528 -0.915 . . . . 0.0 108.528 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.6 mmtm -108.08 -43.51 4.39 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.393 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 53.7 34.16 18.29 Favored 'General case' 0 N--CA 1.466 0.333 0 N-CA-C 109.229 -0.656 . . . . 0.0 109.229 -179.142 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 3.9 mt -53.3 -63.72 1.05 Allowed 'General case' 0 CA--C 1.51 -0.581 0 CA-C-N 115.144 -0.934 . . . . 0.0 110.146 -179.866 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.903 ' H ' HD22 ' A' ' 5' ' ' LEU . 0.3 OUTLIER -46.72 -44.86 19.18 Favored 'General case' 0 C--N 1.315 -0.903 0 CA-C-N 114.523 -1.217 . . . . 0.0 109.593 -179.805 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -64.4 -46.89 81.3 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.103 -0.953 . . . . 0.0 109.612 179.394 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.535 HD21 ' HA ' ' A' ' 12' ' ' LEU . 8.0 tt -59.75 -59.9 4.7 Favored 'General case' 0 C--N 1.322 -0.601 0 CA-C-N 115.429 -0.805 . . . . 0.0 109.045 179.095 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.529 ' N ' HD23 ' A' ' 7' ' ' LEU . . . -45.0 -50.69 10.51 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 114.863 -1.062 . . . . 0.0 109.317 178.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.604 ' C ' HD23 ' A' ' 9' ' ' LEU . 7.7 tt -57.02 -57.88 10.63 Favored 'General case' 0 C--N 1.312 -1.061 0 CA-C-N 114.21 -1.359 . . . . 0.0 109.238 179.174 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.547 ' N ' HD23 ' A' ' 9' ' ' LEU . 44.7 t60 -53.05 -48.67 67.46 Favored 'General case' 0 C--N 1.32 -0.689 0 CA-C-N 114.981 -1.009 . . . . 0.0 110.3 179.562 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.464 ' CG ' ' N ' ' A' ' 12' ' ' LEU . 0.0 OUTLIER -177.6 -129.07 0.01 OUTLIER 'General case' 0 C--N 1.322 -0.593 0 CA-C-N 115.417 -0.81 . . . . 0.0 109.52 179.605 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.535 ' HA ' HD21 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -167.34 -77.17 0.02 OUTLIER 'General case' 0 C--N 1.331 -0.223 0 C-N-CA 120.088 -0.645 . . . . 0.0 111.594 179.899 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.504 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . -72.77 -171.84 0.91 Allowed 'General case' 0 C--N 1.316 -0.854 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.715 -178.309 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.705 ' H ' HD21 ' A' ' 17' ' ' LEU . 29.6 m170 71.26 -44.4 0.59 Allowed 'General case' 0 CA--C 1.501 -0.911 0 CA-C-N 114.836 -1.075 . . . . 0.0 110.379 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.518 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 5.4 mt -105.31 -5.08 20.83 Favored 'General case' 0 C--N 1.302 -1.47 0 CA-C-N 114.367 -1.288 . . . . 0.0 110.311 -179.352 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.607 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -93.02 -61.34 1.6 Allowed 'General case' 0 C--N 1.313 -1.013 0 CA-C-N 115.272 -0.876 . . . . 0.0 112.166 -179.017 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.705 HD21 ' H ' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -39.42 -64.38 0.47 Allowed 'General case' 0 C--N 1.317 -0.816 0 CA-C-O 121.843 0.83 . . . . 0.0 111.966 -178.218 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.634 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 4.6 p80 -54.04 -45.73 71.72 Favored 'General case' 0 C--N 1.304 -1.411 0 CA-C-N 114.176 -1.375 . . . . 0.0 111.092 -178.572 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.634 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 35.0 tp -70.27 -30.66 67.74 Favored 'General case' 0 C--N 1.316 -0.887 0 CA-C-N 114.979 -1.01 . . . . 0.0 108.837 179.873 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -58.18 -55.84 29.76 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-N 114.957 -1.02 . . . . 0.0 109.097 179.822 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 22.7 mt -56.36 -52.96 62.63 Favored 'General case' 0 C--N 1.321 -0.657 0 N-CA-C 109.037 -0.727 . . . . 0.0 109.037 178.579 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.46 -49.56 72.16 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.001 -1.0 . . . . 0.0 110.674 -179.827 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.4 tt -67.22 -49.32 64.96 Favored 'General case' 0 C--N 1.321 -0.657 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.292 -179.751 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.0 ttpp -57.36 -49.08 77.3 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-N 115.906 -0.588 . . . . 0.0 109.585 179.681 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.537 ' HZ2' ' C ' ' A' ' 25' ' ' LYS . 0.3 OUTLIER -66.78 -52.69 41.09 Favored 'General case' 0 C--N 1.319 -0.73 0 CA-C-N 115.344 -0.844 . . . . 0.0 109.42 179.431 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.418 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.219 -0.551 0 CA-C-O 118.668 -0.682 . . . . 0.0 110.636 179.709 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.481 ' O ' ' N ' ' A' ' 3' ' ' ALA . 1.2 mttm . . . . . 0 N--CA 1.487 1.412 0 N-CA-C 108.487 -0.931 . . . . 0.0 108.487 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.499 ' O ' ' N ' ' A' ' 4' ' ' LEU . 1.5 mmtp 65.21 -53.47 0.34 Allowed 'General case' 0 N--CA 1.464 0.231 0 CA-C-N 116.583 -0.28 . . . . 0.0 110.694 -179.917 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' A' ' 1' ' ' LYS . . . -66.37 52.0 0.04 OUTLIER 'General case' 0 C--O 1.233 0.191 0 CA-C-O 120.935 0.397 . . . . 0.0 110.69 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.499 ' N ' ' O ' ' A' ' 2' ' ' LYS . 6.4 mt -148.21 -84.67 0.1 Allowed 'General case' 0 C--N 1.327 -0.38 0 N-CA-C 109.005 -0.739 . . . . 0.0 109.005 179.564 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.639 HD23 ' H ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -49.64 -48.78 49.04 Favored 'General case' 0 C--N 1.322 -0.615 0 CA-C-O 121.453 0.644 . . . . 0.0 109.454 178.891 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.83 -38.86 73.21 Favored 'General case' 0 C--N 1.323 -0.571 0 CA-C-N 115.171 -0.922 . . . . 0.0 109.796 179.392 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.2 tp -70.3 -41.24 73.6 Favored 'General case' 0 C--N 1.322 -0.596 0 N-CA-C 109.207 -0.664 . . . . 0.0 109.207 179.052 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.51 -61.75 1.92 Allowed 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 115.08 -0.964 . . . . 0.0 110.448 179.545 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.601 ' O ' ' CB ' ' A' ' 10' ' ' HIS . 5.7 tp -63.75 -34.85 78.81 Favored 'General case' 0 C--N 1.318 -0.775 0 CA-C-N 115.181 -0.918 . . . . 0.0 109.732 179.903 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.601 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 0.7 OUTLIER 109.43 113.0 0.0 OUTLIER 'General case' 0 N--CA 1.468 0.455 0 O-C-N 124.409 1.068 . . . . 0.0 109.808 -179.563 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.58 47.8 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.697 -0.683 . . . . 0.0 110.132 179.901 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.476 ' H ' ' C ' ' A' ' 10' ' ' HIS . 1.3 tp -95.69 -36.75 11.09 Favored 'General case' 0 C--N 1.322 -0.605 0 CA-C-N 115.437 -0.801 . . . . 0.0 109.513 179.761 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -84.71 -173.8 4.92 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.12 -0.946 . . . . 0.0 111.098 -179.85 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.44 ' C ' ' N ' ' A' ' 16' ' ' ALA . 32.8 m170 -43.72 -34.66 1.58 Allowed 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.339 -0.846 . . . . 0.0 112.121 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mt -52.93 -15.75 0.85 Allowed 'General case' 0 C--N 1.316 -0.851 0 CA-C-O 121.566 0.698 . . . . 0.0 109.606 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.44 ' N ' ' C ' ' A' ' 14' ' ' HIS . . . -67.92 -64.1 0.93 Allowed 'General case' 0 N--CA 1.437 -1.078 0 CA-C-N 114.634 -1.166 . . . . 0.0 112.105 -179.264 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.518 ' HG ' ' H ' ' A' ' 18' ' ' HIS . 3.0 pp -39.5 -47.4 1.86 Allowed 'General case' 0 CA--C 1.511 -0.539 0 CA-C-N 115.893 -0.594 . . . . 0.0 111.036 -178.291 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.518 ' H ' ' HG ' ' A' ' 17' ' ' LEU . 11.7 m80 -58.41 -59.19 5.74 Favored 'General case' 0 C--N 1.314 -0.971 0 CA-C-O 121.871 0.843 . . . . 0.0 109.303 179.161 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -55.23 -29.51 58.15 Favored 'General case' 0 C--N 1.318 -0.789 0 CA-C-N 114.072 -1.422 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.439 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -69.52 -62.15 1.5 Allowed 'General case' 0 C--N 1.32 -0.714 0 CA-C-N 115.261 -0.882 . . . . 0.0 109.942 179.735 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.6 mp -60.08 -48.14 82.98 Favored 'General case' 0 C--N 1.319 -0.761 0 CA-C-N 115.637 -0.71 . . . . 0.0 109.834 179.623 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.52 -37.23 70.16 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 115.053 -0.976 . . . . 0.0 110.94 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 46.9 tp -58.09 -49.4 77.07 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.534 ' C ' ' HG3' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.38 -61.39 2.26 Favored 'General case' 0 C--N 1.323 -0.548 0 N-CA-C 108.354 -0.98 . . . . 0.0 108.354 178.152 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.618 ' CD ' ' H ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -165.06 -83.87 0.02 OUTLIER 'General case' 0 C--N 1.322 -0.615 0 CA-C-N 114.476 -1.238 . . . . 0.0 109.607 179.43 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.618 ' H ' ' CD ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.787 0 CA-C-O 118.187 -0.911 . . . . 0.0 109.35 179.645 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.483 1.201 0 N-CA-C 109.655 -0.498 . . . . 0.0 109.655 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER 48.75 -98.09 0.05 OUTLIER 'General case' 0 C--N 1.327 -0.392 0 N-CA-C 112.642 0.608 . . . . 0.0 112.642 178.925 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -50.4 80.99 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.213 0 N-CA-C 113.208 0.818 . . . . 0.0 113.208 -177.752 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.491 ' O ' ' HB3' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -152.75 -90.41 0.05 Allowed 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.385 -0.969 . . . . 0.0 108.385 177.872 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.9 mp -57.57 -60.76 3.18 Favored 'General case' 0 C--N 1.314 -0.938 0 CA-C-O 121.901 0.858 . . . . 0.0 108.841 178.461 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.46 -29.19 58.24 Favored 'General case' 0 C--N 1.317 -0.808 0 CA-C-N 114.137 -1.392 . . . . 0.0 110.361 179.287 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.491 ' HB3' ' O ' ' A' ' 4' ' ' LEU . 27.9 tp -63.48 -58.14 7.98 Favored 'General case' 0 CA--C 1.513 -0.478 0 N-CA-C 108.963 -0.755 . . . . 0.0 108.963 179.657 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -53.74 -53.09 57.04 Favored 'General case' 0 C--N 1.319 -0.736 0 CA-C-N 115.229 -0.896 . . . . 0.0 108.89 178.695 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.459 ' O ' ' N ' ' A' ' 12' ' ' LEU . 2.0 tm? -53.58 -46.3 70.27 Favored 'General case' 0 C--N 1.318 -0.766 0 CA-C-N 114.401 -1.272 . . . . 0.0 110.266 179.644 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -35.87 3.67 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 115.98 -0.554 . . . . 0.0 110.822 -179.382 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.641 ' C ' ' H ' ' A' ' 13' ' ' ALA . 65.6 m-70 -70.18 -27.75 64.76 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 116.002 -0.545 . . . . 0.0 110.722 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.499 ' O ' ' C ' ' A' ' 13' ' ' ALA . 47.5 tp 70.97 -32.08 0.24 Allowed 'General case' 0 N--CA 1.471 0.617 0 CA-C-O 121.26 0.552 . . . . 0.0 109.626 -178.536 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.641 ' H ' ' C ' ' A' ' 11' ' ' HIS . . . 5.35 -102.73 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.557 0 CA-C-N 114.319 -1.31 . . . . 0.0 112.768 179.784 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER 71.39 -29.59 0.2 Allowed 'General case' 0 CA--C 1.512 -0.517 0 N-CA-C 109.499 -0.556 . . . . 0.0 109.499 -178.186 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.612 ' H ' ' C ' ' A' ' 13' ' ' ALA . 7.7 tp -79.46 -28.35 41.57 Favored 'General case' 0 C--N 1.32 -0.702 0 N-CA-C 107.764 -1.199 . . . . 0.0 107.764 178.023 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.519 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -56.18 -58.51 7.64 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 114.238 -1.347 . . . . 0.0 109.995 179.938 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.479 ' C ' ' O ' ' A' ' 16' ' ' ALA . 0.3 OUTLIER -32.63 -47.76 0.17 Allowed 'General case' 0 C--N 1.322 -0.593 0 CA-C-O 121.739 0.78 . . . . 0.0 109.374 179.814 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.413 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 7.7 m80 -73.21 -57.32 4.1 Favored 'General case' 0 C--N 1.315 -0.912 0 CA-C-N 114.643 -1.162 . . . . 0.0 110.541 179.572 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.1 tp -50.71 -31.99 18.15 Favored 'General case' 0 C--N 1.317 -0.848 0 CA-C-N 114.798 -1.092 . . . . 0.0 109.283 -179.712 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.519 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.91 -57.39 4.01 Favored 'General case' 0 C--N 1.316 -0.852 0 CA-C-N 114.981 -1.009 . . . . 0.0 109.524 179.543 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 23.6 tp -56.74 -46.01 81.62 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-N 115.355 -0.839 . . . . 0.0 109.185 179.032 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.56 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . -56.05 -33.91 65.42 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.167 -0.924 . . . . 0.0 109.957 179.556 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.6 mt -80.88 -52.75 7.12 Favored 'General case' 0 C--N 1.315 -0.913 0 CA-C-O 121.677 0.751 . . . . 0.0 109.722 179.184 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.533 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 1.1 tmtm? -60.79 -47.41 86.47 Favored 'General case' 0 C--N 1.317 -0.823 0 CA-C-N 114.377 -1.283 . . . . 0.0 112.247 -178.85 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.616 ' CG ' ' H ' ' A' ' 26' ' ' ALA . 2.0 pttp -25.78 -78.79 0.01 OUTLIER 'General case' 0 N--CA 1.47 0.553 0 N-CA-C 112.028 0.381 . . . . 0.0 112.028 -177.416 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.616 ' H ' ' CG ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.217 -0.657 0 CA-C-O 117.87 -1.062 . . . . 0.0 109.227 -179.91 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.437 0 N-CA-C 108.772 -0.825 . . . . 0.0 108.772 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -132.72 139.92 47.85 Favored 'General case' 0 C--N 1.326 -0.442 0 N-CA-C 109.244 -0.65 . . . . 0.0 109.244 179.392 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.565 ' HB1' ' HB3' ' A' ' 6' ' ' ALA . . . -71.43 54.24 0.21 Allowed 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 109.495 -0.557 . . . . 0.0 109.495 179.437 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.1 mt -62.85 -67.35 0.43 Allowed 'General case' 0 CA--C 1.513 -0.457 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.073 -179.549 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.431 ' HA ' HD22 ' A' ' 5' ' ' LEU . 1.0 OUTLIER -43.32 -53.35 5.3 Favored 'General case' 0 C--N 1.317 -0.83 0 CA-C-N 114.641 -1.163 . . . . 0.0 108.862 179.335 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.565 ' HB3' ' HB1' ' A' ' 3' ' ' ALA . . . -54.14 -51.14 65.22 Favored 'General case' 0 C--N 1.313 -0.98 0 CA-C-N 113.886 -1.506 . . . . 0.0 109.807 179.072 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.497 HD11 ' NE2' ' A' ' 11' ' ' HIS . 12.5 tp -57.33 -51.83 67.82 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 115.411 -0.813 . . . . 0.0 109.617 179.452 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.92 -56.68 11.15 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 115.247 -0.888 . . . . 0.0 109.504 179.686 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.2 mp -60.8 -61.77 2.35 Favored 'General case' 0 C--N 1.315 -0.917 0 CA-C-N 114.621 -1.172 . . . . 0.0 110.098 179.516 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 62.9 t60 -33.0 -41.2 0.06 Allowed 'General case' 0 C--N 1.32 -0.685 0 CA-C-N 114.351 -1.295 . . . . 0.0 112.244 -179.205 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.497 ' NE2' HD11 ' A' ' 7' ' ' LEU . 40.3 m-70 -54.44 111.21 0.74 Allowed 'General case' 0 C--N 1.319 -0.72 0 C-N-CA 120.688 -0.405 . . . . 0.0 110.348 -179.343 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.587 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 2.9 mt -52.53 -46.28 66.66 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.609 -179.583 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.587 ' HB3' ' O ' ' A' ' 12' ' ' LEU . . . 85.86 -102.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 114.904 -1.044 . . . . 0.0 110.462 -179.419 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 91.1 m-70 -140.42 -67.09 0.43 Allowed 'General case' 0 N--CA 1.465 0.292 0 C-N-CA 120.542 -0.463 . . . . 0.0 112.126 -179.248 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 83.6 mt -51.49 -30.21 19.24 Favored 'General case' 0 CA--C 1.508 -0.655 0 CA-C-O 121.829 0.823 . . . . 0.0 109.654 -179.115 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.469 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -55.08 -55.18 33.96 Favored 'General case' 0 C--N 1.312 -1.044 0 CA-C-N 114.261 -1.336 . . . . 0.0 110.622 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 12.4 tp -40.72 -53.62 2.77 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-N 115.152 -0.931 . . . . 0.0 110.013 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 17.5 m80 -61.6 -51.47 68.4 Favored 'General case' 0 C--N 1.313 -1.017 0 CA-C-N 114.636 -1.165 . . . . 0.0 109.663 179.778 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.41 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.3 OUTLIER -53.78 -33.91 57.38 Favored 'General case' 0 C--N 1.315 -0.911 0 CA-C-N 113.709 -1.587 . . . . 0.0 108.872 179.81 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -72.83 -48.28 39.16 Favored 'General case' 0 C--N 1.32 -0.709 0 CA-C-N 114.643 -1.162 . . . . 0.0 109.527 179.395 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.5 mp -55.26 -57.02 13.53 Favored 'General case' 0 C--N 1.318 -0.774 0 CA-C-N 115.139 -0.937 . . . . 0.0 109.324 178.865 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.83 -40.52 66.49 Favored 'General case' 0 C--N 1.321 -0.636 0 CA-C-N 115.417 -0.811 . . . . 0.0 110.027 179.76 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 55.3 tp -64.75 -55.12 21.82 Favored 'General case' 0 C--N 1.322 -0.602 0 CA-C-N 115.538 -0.756 . . . . 0.0 109.787 179.643 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 25' ' ' LYS . 16.6 mtpp -60.51 -45.66 92.99 Favored 'General case' 0 C--N 1.321 -0.669 0 CA-C-N 115.514 -0.766 . . . . 0.0 110.383 179.775 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -31.68 -86.4 0.0 OUTLIER 'General case' 0 N--CA 1.468 0.427 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.75 -179.177 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.768 0 CA-C-O 118.401 -0.809 . . . . 0.0 110.295 -179.672 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.8 mtmp? . . . . . 0 N--CA 1.489 1.475 0 N-CA-C 108.367 -0.975 . . . . 0.0 108.367 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.403 ' C ' ' H ' ' A' ' 4' ' ' LEU . 39.7 mmtm -101.89 141.85 34.09 Favored 'General case' 0 C--N 1.33 -0.272 0 N-CA-C 109.746 -0.465 . . . . 0.0 109.746 179.17 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -68.56 44.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.956 -179.266 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.403 ' H ' ' C ' ' A' ' 2' ' ' LYS . 10.8 mt -63.07 -62.82 1.45 Allowed 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.375 0.607 . . . . 0.0 109.873 179.67 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -45.39 -47.83 13.55 Favored 'General case' 0 C--N 1.319 -0.727 0 CA-C-N 114.918 -1.037 . . . . 0.0 109.479 179.326 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -66.01 -44.42 84.82 Favored 'General case' 0 C--N 1.322 -0.588 0 CA-C-N 114.739 -1.119 . . . . 0.0 109.994 179.204 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.544 ' HA ' ' HB2' ' A' ' 11' ' ' HIS . 30.8 tp -53.04 -49.63 65.93 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-O 121.668 0.747 . . . . 0.0 109.228 179.253 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.69 -55.13 19.05 Favored 'General case' 0 C--N 1.318 -0.791 0 CA-C-N 114.629 -1.169 . . . . 0.0 110.353 179.556 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.635 HD22 ' CE1' ' A' ' 10' ' ' HIS . 0.4 OUTLIER -35.82 -76.64 0.02 OUTLIER 'General case' 0 C--N 1.318 -0.799 0 CA-C-N 114.808 -1.087 . . . . 0.0 112.169 -179.148 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.635 ' CE1' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -127.8 -61.71 1.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 112.176 0.435 . . . . 0.0 112.176 -178.665 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.544 ' HB2' ' HA ' ' A' ' 7' ' ' LEU . 10.8 m170 -5.11 106.88 0.01 OUTLIER 'General case' 0 N--CA 1.47 0.559 0 O-C-N 124.213 0.946 . . . . 0.0 112.558 -178.397 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.475 ' H ' ' HB3' ' A' ' 16' ' ' ALA . 0.1 OUTLIER -157.25 -61.53 0.09 Allowed 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.38 -0.827 . . . . 0.0 108.778 179.311 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.06 -155.59 0.51 Allowed 'General case' 0 C--N 1.32 -0.697 0 CA-C-N 115.332 -0.849 . . . . 0.0 110.159 178.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.86 ' HA ' HD23 ' A' ' 17' ' ' LEU . 2.4 m-70 -52.23 -29.5 23.08 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.93 0.395 . . . . 0.0 110.593 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.601 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 32.3 mt -74.28 -7.86 54.22 Favored 'General case' 0 C--N 1.322 -0.616 0 CA-C-N 115.525 -0.761 . . . . 0.0 110.156 -179.764 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.475 ' HB3' ' H ' ' A' ' 12' ' ' LEU . . . -112.47 -44.93 3.3 Favored 'General case' 0 C--N 1.32 -0.715 0 CA-C-N 115.763 -0.653 . . . . 0.0 111.811 -178.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.86 HD23 ' HA ' ' A' ' 14' ' ' HIS . 1.7 pp -42.9 -48.04 5.75 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-O 121.514 0.673 . . . . 0.0 111.474 -178.582 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.73 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 2.5 p80 -65.18 -47.55 76.58 Favored 'General case' 0 C--N 1.309 -1.189 0 CA-C-N 115.083 -0.962 . . . . 0.0 109.955 -179.791 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.73 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 2.2 tp -56.33 -36.07 68.31 Favored 'General case' 0 C--N 1.315 -0.894 0 N-CA-C 107.543 -1.28 . . . . 0.0 107.543 177.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.619 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -62.25 -50.09 73.1 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 113.607 -1.633 . . . . 0.0 108.287 178.726 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.417 ' O ' ' N ' ' A' ' 25' ' ' LYS . 5.2 tt -59.98 -49.71 76.62 Favored 'General case' 0 C--N 1.321 -0.64 0 N-CA-C 108.181 -1.044 . . . . 0.0 108.181 178.109 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.87 -40.17 60.18 Favored 'General case' 0 C--N 1.324 -0.505 0 CA-C-N 115.169 -0.923 . . . . 0.0 109.593 178.827 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.538 HD13 ' NE2' ' A' ' 10' ' ' HIS . 12.1 tp -50.48 -51.0 51.04 Favored 'General case' 0 C--N 1.327 -0.404 0 N-CA-C 108.949 -0.76 . . . . 0.0 108.949 178.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.539 ' HE2' ' N ' ' A' ' 24' ' ' LYS . 1.0 OUTLIER -74.3 -33.67 63.28 Favored 'General case' 0 C--N 1.322 -0.62 0 CA-C-N 115.092 -0.958 . . . . 0.0 108.478 178.596 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 21' ' ' LEU . 7.1 ttpp 72.94 163.05 0.27 Allowed 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 114.334 -1.303 . . . . 0.0 111.776 179.249 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.217 -0.613 0 CA-C-N 115.178 -0.919 . . . . 0.0 109.355 179.585 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.9 pttp . . . . . 0 N--CA 1.486 1.369 0 N-CA-C 108.802 -0.814 . . . . 0.0 108.802 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp 50.47 23.72 1.37 Allowed 'General case' 0 N--CA 1.466 0.335 0 CA-C-O 120.899 0.381 . . . . 0.0 110.091 -179.639 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -120.88 50.4 1.35 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.8 -179.413 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.8 mp -114.21 -88.83 0.55 Allowed 'General case' 0 C--N 1.329 -0.293 0 N-CA-C 108.529 -0.915 . . . . 0.0 108.529 178.714 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.871 ' H ' HD22 ' A' ' 5' ' ' LEU . 0.9 OUTLIER -62.13 -45.57 92.88 Favored 'General case' 0 C--N 1.322 -0.6 0 N-CA-C 108.174 -1.047 . . . . 0.0 108.174 178.204 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -34.07 64.51 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.537 -1.21 . . . . 0.0 109.607 178.878 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.574 HD22 ' NE2' ' A' ' 11' ' ' HIS . 0.4 OUTLIER -63.32 -60.2 3.7 Favored 'General case' 0 C--N 1.326 -0.43 0 N-CA-C 108.255 -1.017 . . . . 0.0 108.255 178.942 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -48.33 -53.07 18.77 Favored 'General case' 0 C--N 1.318 -0.776 0 CA-C-N 114.737 -1.12 . . . . 0.0 108.492 177.892 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -47.82 -50.65 25.44 Favored 'General case' 0 C--N 1.319 -0.753 0 CA-C-N 114.137 -1.392 . . . . 0.0 110.408 179.114 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.478 ' HB3' ' O ' ' A' ' 7' ' ' LEU . 4.2 t60 -44.97 -59.76 2.41 Favored 'General case' 0 C--N 1.326 -0.446 0 CA-C-N 115.405 -0.816 . . . . 0.0 110.641 -179.51 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.574 ' NE2' HD22 ' A' ' 7' ' ' LEU . 2.7 m-70 -81.41 -178.81 7.1 Favored 'General case' 0 C--N 1.323 -0.555 0 N-CA-C 109.752 -0.462 . . . . 0.0 109.752 179.701 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.604 ' H ' HD12 ' A' ' 12' ' ' LEU . 2.8 mp -67.12 -48.61 67.58 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 108.401 -0.962 . . . . 0.0 108.401 178.146 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.652 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . 59.03 174.11 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 114.639 -1.164 . . . . 0.0 111.468 178.647 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.754 ' HA ' HD23 ' A' ' 17' ' ' LEU . 23.0 m-70 67.91 -32.66 0.21 Allowed 'General case' 0 CA--C 1.513 -0.447 0 CA-C-N 115.176 -0.92 . . . . 0.0 110.162 -179.106 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.652 ' H ' ' C ' ' A' ' 13' ' ' ALA . 0.3 OUTLIER -80.31 -10.34 59.75 Favored 'General case' 0 C--N 1.31 -1.118 0 CA-C-N 114.823 -1.081 . . . . 0.0 110.366 179.934 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.559 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -105.79 -47.8 3.79 Favored 'General case' 0 C--N 1.32 -0.678 0 N-CA-C 112.596 0.591 . . . . 0.0 112.596 -178.597 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.754 HD23 ' HA ' ' A' ' 14' ' ' HIS . 3.5 pp -37.11 -49.44 0.88 Allowed 'General case' 0 C--N 1.323 -0.546 0 CA-C-O 121.501 0.667 . . . . 0.0 111.892 -177.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.698 ' N ' HD12 ' A' ' 17' ' ' LEU . 6.1 p80 -71.96 -48.04 48.0 Favored 'General case' 0 C--N 1.307 -1.269 0 CA-C-N 114.914 -1.039 . . . . 0.0 109.729 -179.712 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.668 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 2.1 tt -56.98 -31.36 64.97 Favored 'General case' 0 C--N 1.313 -0.989 0 CA-C-N 114.322 -1.308 . . . . 0.0 108.42 179.083 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.559 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.68 -44.67 95.65 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 114.844 -1.071 . . . . 0.0 108.718 178.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 25' ' ' LYS . 5.7 mp -67.45 -47.39 70.29 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 115.189 -0.914 . . . . 0.0 108.634 178.229 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.84 -42.77 85.09 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 115.273 -0.876 . . . . 0.0 110.371 179.407 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.483 HD23 ' CD2' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -54.94 -51.38 66.3 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-N 115.875 -0.602 . . . . 0.0 109.818 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 35.6 mtmt -72.97 -32.89 65.5 Favored 'General case' 0 C--N 1.322 -0.61 0 CA-C-N 115.66 -0.7 . . . . 0.0 109.832 179.345 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER 63.24 65.19 0.79 Allowed 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 115.353 -0.839 . . . . 0.0 109.694 -179.019 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.746 0 CA-C-N 114.642 -1.163 . . . . 0.0 110.326 179.893 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 16.5 tttm . . . . . 0 N--CA 1.486 1.334 0 N-CA-C 108.945 -0.761 . . . . 0.0 108.945 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.8 mmtm -130.45 68.45 1.46 Allowed 'General case' 0 C--O 1.235 0.293 0 N-CA-C 109.538 -0.541 . . . . 0.0 109.538 179.514 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -68.74 88.57 0.37 Allowed 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.025 -179.83 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 22.2 mt -103.46 -84.92 0.46 Allowed 'General case' 0 C--N 1.327 -0.393 0 N-CA-C 109.079 -0.711 . . . . 0.0 109.079 179.717 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 18.5 tp -50.97 -42.77 60.22 Favored 'General case' 0 C--N 1.323 -0.575 0 N-CA-C 108.675 -0.861 . . . . 0.0 108.675 178.54 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.568 ' O ' ' N ' ' A' ' 10' ' ' HIS . . . -54.27 -48.57 71.07 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 114.773 -1.103 . . . . 0.0 110.136 179.161 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.637 HD13 ' C ' ' A' ' 7' ' ' LEU . 3.3 tm? -51.19 -43.53 61.36 Favored 'General case' 0 C--N 1.323 -0.579 0 CA-C-O 121.676 0.75 . . . . 0.0 109.995 179.726 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.74 -55.47 7.59 Favored 'General case' 0 C--N 1.32 -0.712 0 CA-C-N 114.752 -1.113 . . . . 0.0 111.068 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 40.5 tp -65.83 -48.76 70.58 Favored 'General case' 0 C--N 1.318 -0.795 0 CA-C-N 114.964 -1.016 . . . . 0.0 111.387 -178.937 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.648 ' CG ' ' H ' ' A' ' 11' ' ' HIS . 35.5 t60 -71.7 -170.56 0.56 Allowed 'General case' 0 C--N 1.319 -0.732 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.602 -179.469 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.648 ' H ' ' CG ' ' A' ' 10' ' ' HIS . 58.3 m80 60.12 28.44 18.0 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.128 -179.64 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 8.6 mt -81.2 -76.03 0.26 Allowed 'General case' 0 CA--C 1.514 -0.432 0 N-CA-C 109.012 -0.736 . . . . 0.0 109.012 178.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -148.16 137.62 22.21 Favored 'General case' 0 C--N 1.319 -0.755 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.841 179.075 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER 162.75 -69.37 0.0 OUTLIER 'General case' 0 C--N 1.321 -0.674 0 N-CA-C 108.108 -1.071 . . . . 0.0 108.108 179.594 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 8.4 mp -71.2 -25.05 62.34 Favored 'General case' 0 C--N 1.318 -0.767 0 N-CA-C 108.26 -1.015 . . . . 0.0 108.26 177.409 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.606 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -81.58 -34.15 31.18 Favored 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 114.749 -1.114 . . . . 0.0 109.713 179.035 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.634 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -40.87 -45.96 2.63 Favored 'General case' 0 CA--C 1.517 -0.316 0 CA-C-O 121.578 0.704 . . . . 0.0 109.352 179.838 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.634 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 9.3 m80 -62.98 -56.93 12.83 Favored 'General case' 0 C--N 1.314 -0.958 0 CA-C-N 114.91 -1.041 . . . . 0.0 108.902 178.252 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.49 HD23 ' C ' ' A' ' 19' ' ' LEU . 0.3 OUTLIER -53.86 -30.44 45.62 Favored 'General case' 0 C--N 1.317 -0.845 0 CA-C-N 114.295 -1.32 . . . . 0.0 108.765 178.944 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -65.1 -53.55 43.64 Favored 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 115.053 -0.976 . . . . 0.0 108.876 178.948 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.443 HD13 HD12 ' A' ' 17' ' ' LEU . 9.5 mp -60.92 -36.81 80.26 Favored 'General case' 0 C--N 1.32 -0.701 0 N-CA-C 108.476 -0.935 . . . . 0.0 108.476 178.343 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.23 -38.02 86.92 Favored 'General case' 0 C--N 1.317 -0.807 0 CA-C-N 114.929 -1.032 . . . . 0.0 109.54 178.887 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.444 ' N ' ' O ' ' A' ' 19' ' ' LEU . 12.8 tp -77.65 -53.47 7.53 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.349 -0.842 . . . . 0.0 110.408 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.436 ' O ' ' HB3' ' A' ' 25' ' ' LYS . 11.6 mtpp -68.07 -37.36 81.18 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.838 -179.741 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.436 ' HB3' ' O ' ' A' ' 24' ' ' LYS . 15.3 tptm 80.1 -122.05 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.558 0 CA-C-N 115.315 -0.857 . . . . 0.0 109.463 -178.867 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.783 0 CA-C-O 118.156 -0.926 . . . . 0.0 109.571 179.382 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.1 mttp . . . . . 0 N--CA 1.485 1.31 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.1 mtpp -67.65 49.93 0.05 Allowed 'General case' 0 N--CA 1.465 0.295 0 CA-C-O 121.012 0.434 . . . . 0.0 110.17 179.385 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.474 ' HB1' ' HB3' ' A' ' 6' ' ' ALA . . . -98.14 26.93 4.91 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 116.052 -0.522 . . . . 0.0 109.883 179.818 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.578 HD23 ' H ' ' A' ' 4' ' ' LEU . 0.0 OUTLIER -45.49 -51.46 11.64 Favored 'General case' 0 CA--C 1.518 -0.264 0 CA-C-O 121.27 0.557 . . . . 0.0 109.919 -179.718 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.585 HD12 ' N ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -49.3 -40.39 34.62 Favored 'General case' 0 C--N 1.319 -0.72 0 CA-C-N 115.207 -0.906 . . . . 0.0 109.7 179.172 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.474 ' HB3' ' HB1' ' A' ' 3' ' ' ALA . . . -76.03 -41.12 51.86 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 115.066 -0.97 . . . . 0.0 109.785 179.613 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.421 HD23 ' HA ' ' A' ' 7' ' ' LEU . 65.9 mt -59.66 -57.0 14.87 Favored 'General case' 0 CA--C 1.507 -0.696 0 N-CA-C 108.541 -0.911 . . . . 0.0 108.541 179.043 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -48.78 -54.76 13.77 Favored 'General case' 0 C--N 1.315 -0.929 0 CA-C-N 113.684 -1.598 . . . . 0.0 109.334 178.951 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 45.0 tp -55.91 -50.72 69.93 Favored 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.789 -1.096 . . . . 0.0 109.709 179.494 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 13.8 t-160 -59.04 -53.18 61.34 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-N 115.291 -0.868 . . . . 0.0 110.23 179.753 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 27.4 m-70 -109.88 66.49 0.63 Allowed 'General case' 0 C--N 1.322 -0.624 0 CA-C-N 115.701 -0.681 . . . . 0.0 110.784 -179.604 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.421 HD12 ' N ' ' A' ' 13' ' ' ALA . 0.4 OUTLIER -50.76 -52.32 41.85 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-O 121.173 0.511 . . . . 0.0 109.645 179.558 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.421 ' N ' HD12 ' A' ' 12' ' ' LEU . . . -158.78 139.26 12.48 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 115.175 -0.921 . . . . 0.0 110.336 179.16 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 18.5 m80 -140.46 -83.42 0.23 Allowed 'General case' 0 C--N 1.317 -0.821 0 CA-C-N 115.151 -0.931 . . . . 0.0 109.968 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.542 ' H ' HD12 ' A' ' 15' ' ' LEU . 4.8 mp -63.23 -28.72 70.23 Favored 'General case' 0 C--N 1.32 -0.689 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 178.81 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.591 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -67.36 -51.11 56.22 Favored 'General case' 0 N--CA 1.447 -0.622 0 CA-C-N 114.218 -1.355 . . . . 0.0 111.009 -179.864 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.479 HD12 ' O ' ' A' ' 17' ' ' LEU . 0.8 OUTLIER -31.88 -51.48 0.23 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-O 121.653 0.74 . . . . 0.0 110.327 -179.366 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.454 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 5.5 m80 -68.66 -57.21 6.03 Favored 'General case' 0 C--N 1.311 -1.106 0 CA-C-N 114.448 -1.251 . . . . 0.0 110.378 179.795 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.47 ' HG ' HD12 ' A' ' 23' ' ' LEU . 14.4 tp -53.68 -28.98 36.57 Favored 'General case' 0 C--N 1.315 -0.898 0 CA-C-N 114.539 -1.209 . . . . 0.0 109.131 179.872 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.591 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -70.62 -50.08 40.75 Favored 'General case' 0 C--N 1.32 -0.701 0 CA-C-N 114.867 -1.061 . . . . 0.0 108.513 179.256 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.6 tt -57.66 -42.78 84.18 Favored 'General case' 0 C--N 1.318 -0.785 0 CA-C-N 115.286 -0.87 . . . . 0.0 108.654 178.593 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.63 -35.9 81.06 Favored 'General case' 0 C--N 1.324 -0.513 0 CA-C-N 114.994 -1.003 . . . . 0.0 110.449 179.637 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.47 HD12 ' HG ' ' A' ' 19' ' ' LEU . 9.5 mt -81.43 -55.9 4.39 Favored 'General case' 0 C--N 1.323 -0.571 0 CA-C-N 115.647 -0.706 . . . . 0.0 109.983 -179.86 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.501 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -47.75 -25.16 1.14 Allowed 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 114.694 -1.139 . . . . 0.0 110.448 -179.7 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.514 ' NZ ' ' OXT' ' A' ' 26' ' ' ALA . 0.7 OUTLIER -49.22 -36.45 20.13 Favored 'General case' 0 C--N 1.321 -0.65 0 CA-C-N 116.001 -0.545 . . . . 0.0 109.583 179.431 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.514 ' OXT' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.784 0 CA-C-O 118.008 -0.996 . . . . 0.0 111.76 179.297 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.49 ' O ' ' N ' ' A' ' 3' ' ' ALA . 10.5 mttp . . . . . 0 N--CA 1.487 1.376 0 N-CA-C 108.708 -0.849 . . . . 0.0 108.708 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.568 ' O ' ' NZ ' ' A' ' 2' ' ' LYS . 0.0 OUTLIER -67.16 54.29 0.05 OUTLIER 'General case' 0 C--N 1.327 -0.402 0 N-CA-C 109.641 -0.503 . . . . 0.0 109.641 179.284 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.49 ' N ' ' O ' ' A' ' 1' ' ' LYS . . . -141.0 24.31 2.17 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.446 -179.304 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.44 HD23 ' C ' ' A' ' 4' ' ' LEU . 2.3 tt -53.74 -59.52 4.51 Favored 'General case' 0 CA--C 1.518 -0.271 0 N-CA-C 109.033 -0.728 . . . . 0.0 109.033 179.143 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.561 HD12 ' N ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -44.65 -42.96 7.92 Favored 'General case' 0 C--N 1.323 -0.581 0 CA-C-N 114.833 -1.076 . . . . 0.0 109.413 178.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -70.86 -46.95 61.76 Favored 'General case' 0 C--N 1.323 -0.566 0 CA-C-N 114.809 -1.087 . . . . 0.0 109.455 179.44 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.632 HD12 ' O ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -54.9 -45.39 74.7 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 109.364 -0.606 . . . . 0.0 109.364 179.229 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.543 ' N ' ' HG ' ' A' ' 7' ' ' LEU . . . -55.88 -59.37 4.98 Favored 'General case' 0 C--N 1.32 -0.688 0 CA-C-N 115.139 -0.937 . . . . 0.0 109.109 178.86 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -55.93 -58.12 9.23 Favored 'General case' 0 C--N 1.32 -0.711 0 CA-C-N 115.031 -0.986 . . . . 0.0 108.852 178.587 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.475 ' O ' ' N ' ' A' ' 12' ' ' LEU . 19.9 t-160 -179.27 111.32 0.05 Allowed 'General case' 0 C--N 1.319 -0.734 0 CA-C-N 114.621 -1.172 . . . . 0.0 108.901 179.113 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 1.3 p-80 -63.89 70.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.745 -179.416 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.521 ' O ' ' N ' ' A' ' 14' ' ' HIS . 3.3 mm? -48.37 -39.26 21.62 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.545 0.688 . . . . 0.0 109.216 179.333 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . 59.79 -72.27 0.03 OUTLIER 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 114.495 -1.23 . . . . 0.0 111.032 179.594 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.521 ' N ' ' O ' ' A' ' 12' ' ' LEU . 90.4 m-70 -46.04 -44.68 15.47 Favored 'General case' 0 C--N 1.316 -0.876 0 CA-C-O 121.469 0.652 . . . . 0.0 111.261 -179.704 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.611 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 25.1 mt -81.84 -4.18 55.86 Favored 'General case' 0 C--N 1.316 -0.884 0 CA-C-N 115.234 -0.894 . . . . 0.0 111.183 -179.384 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -113.59 -45.98 3.08 Favored 'General case' 0 C--N 1.318 -0.801 0 CA-C-N 116.245 -0.434 . . . . 0.0 111.511 -179.09 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.743 HD23 ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -35.98 -44.63 0.38 Allowed 'General case' 0 C--N 1.323 -0.576 0 CA-C-O 121.486 0.66 . . . . 0.0 110.679 -179.144 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.743 ' N ' HD23 ' A' ' 17' ' ' LEU . 5.4 p80 -71.58 -54.33 10.82 Favored 'General case' 0 C--N 1.309 -1.167 0 CA-C-N 115.198 -0.91 . . . . 0.0 110.188 179.855 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.665 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -56.24 -29.92 61.68 Favored 'General case' 0 C--N 1.317 -0.827 0 CA-C-N 115.345 -0.843 . . . . 0.0 108.859 178.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.524 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.8 -62.22 1.7 Allowed 'General case' 0 C--N 1.322 -0.588 0 CA-C-N 114.692 -1.14 . . . . 0.0 109.173 179.132 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.408 ' HA ' ' HB3' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -55.73 -36.61 67.45 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.6 -0.727 . . . . 0.0 109.301 179.167 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.46 -47.2 82.46 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-N 115.089 -0.96 . . . . 0.0 109.997 179.394 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.425 HD23 ' CD1' ' A' ' 19' ' ' LEU . 1.9 mm? -77.41 -38.88 48.82 Favored 'General case' 0 C--N 1.322 -0.616 0 CA-C-N 115.409 -0.814 . . . . 0.0 110.064 179.835 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.483 ' NZ ' ' O ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -63.53 -56.2 17.88 Favored 'General case' 0 C--N 1.321 -0.648 0 CA-C-N 115.2 -0.909 . . . . 0.0 110.665 -179.566 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.7 mtmp? 65.51 -141.87 0.2 Allowed 'General case' 0 C--N 1.319 -0.752 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.475 -179.487 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.483 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.775 0 CA-C-O 118.226 -0.892 . . . . 0.0 110.613 -179.582 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' LYS . . . . . 0.469 ' O ' ' C ' ' A' ' 2' ' ' LYS . 24.3 mmtm . . . . . 0 N--CA 1.486 1.328 0 N-CA-C 108.844 -0.799 . . . . 0.0 108.844 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.647 ' O ' HD22 ' A' ' 4' ' ' LEU . 0.0 OUTLIER 23.27 62.33 0.04 OUTLIER 'General case' 0 N--CA 1.469 0.498 0 CA-C-N 115.88 -0.6 . . . . 0.0 111.979 -179.738 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -77.57 67.9 3.57 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.067 179.441 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.662 ' H ' HD22 ' A' ' 4' ' ' LEU . 0.4 OUTLIER -47.12 -48.45 23.07 Favored 'General case' 0 CA--C 1.516 -0.365 0 CA-C-O 121.259 0.552 . . . . 0.0 109.69 -179.847 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 42.0 tp -49.2 -51.4 33.07 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-N 114.939 -1.028 . . . . 0.0 109.555 179.772 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.439 ' HB1' ' HB3' ' A' ' 16' ' ' ALA . . . -55.27 -45.83 76.12 Favored 'General case' 0 C--N 1.321 -0.65 0 CA-C-N 115.244 -0.889 . . . . 0.0 109.276 179.137 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.706 HD23 ' HA ' ' A' ' 11' ' ' HIS . 3.5 mt -61.4 -60.85 3.09 Favored 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 115.099 -0.955 . . . . 0.0 109.273 178.908 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -45.18 -53.6 7.96 Favored 'General case' 0 C--N 1.321 -0.659 0 CA-C-N 114.297 -1.32 . . . . 0.0 109.313 179.399 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.4 mt -52.03 -68.99 0.13 Allowed 'General case' 0 C--N 1.318 -0.763 0 CA-C-N 114.48 -1.236 . . . . 0.0 109.464 179.234 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.439 ' O ' ' N ' ' A' ' 12' ' ' LEU . 12.9 t-160 -149.18 116.81 6.2 Favored 'General case' 0 C--N 1.319 -0.728 0 CA-C-N 115.0 -1.0 . . . . 0.0 109.989 179.235 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.706 ' HA ' HD23 ' A' ' 7' ' ' LEU . 3.0 m-70 -42.61 -22.65 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.96 -179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.78 HD13 HD12 ' A' ' 15' ' ' LEU . 1.4 tt -53.37 -38.98 63.83 Favored 'General case' 0 C--N 1.328 -0.333 0 N-CA-C 108.713 -0.847 . . . . 0.0 108.713 178.679 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.513 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . 57.67 -55.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 114.692 -1.14 . . . . 0.0 113.028 178.054 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.578 ' N ' ' O ' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -48.64 -36.12 15.23 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-N 116.304 -0.407 . . . . 0.0 111.711 -178.436 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.78 HD12 HD13 ' A' ' 12' ' ' LEU . 22.6 mt -79.19 -22.62 44.67 Favored 'General case' 0 C--N 1.319 -0.737 0 N-CA-C 109.528 -0.545 . . . . 0.0 109.528 179.534 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -87.39 -32.89 19.32 Favored 'General case' 0 C--N 1.321 -0.665 0 N-CA-C 108.643 -0.873 . . . . 0.0 108.643 178.319 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.606 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -39.58 -44.85 1.52 Allowed 'General case' 0 CA--C 1.513 -0.46 0 CA-C-N 115.237 -0.892 . . . . 0.0 109.764 179.475 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.606 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 11.7 m80 -64.12 -58.13 7.55 Favored 'General case' 0 C--N 1.313 -0.987 0 CA-C-N 115.238 -0.892 . . . . 0.0 109.196 178.879 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.527 HD23 ' N ' ' A' ' 20' ' ' ALA . 0.2 OUTLIER -51.55 -32.98 30.28 Favored 'General case' 0 C--N 1.316 -0.867 0 CA-C-N 114.545 -1.207 . . . . 0.0 108.447 179.133 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.527 ' N ' HD23 ' A' ' 19' ' ' LEU . . . -74.65 -50.19 18.63 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 114.714 -1.13 . . . . 0.0 108.934 178.911 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.551 ' O ' ' N ' ' A' ' 25' ' ' LYS . 4.9 tt -55.36 -42.03 73.34 Favored 'General case' 0 C--N 1.32 -0.695 0 CA-C-N 115.266 -0.879 . . . . 0.0 109.024 178.727 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.25 -46.68 72.67 Favored 'General case' 0 C--N 1.322 -0.625 0 CA-C-N 115.742 -0.663 . . . . 0.0 109.567 179.007 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 52.3 mt -73.54 -51.97 15.16 Favored 'General case' 0 C--N 1.321 -0.643 0 CA-C-N 115.543 -0.753 . . . . 0.0 109.912 179.291 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.44 -33.97 70.3 Favored 'General case' 0 C--N 1.319 -0.72 0 CA-C-N 115.164 -0.926 . . . . 0.0 110.853 -179.839 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.551 ' N ' ' O ' ' A' ' 21' ' ' LEU . 7.6 tttm -119.67 -120.45 0.3 Allowed 'General case' 0 C--N 1.319 -0.742 0 N-CA-C 109.472 -0.566 . . . . 0.0 109.472 -179.824 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.489 ' HB2' ' O ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.827 0 CA-C-O 117.758 -1.115 . . . . 0.0 109.476 179.926 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 27.4 mmtp . . . . . 0 N--CA 1.483 1.201 0 N-CA-C 108.358 -0.978 . . . . 0.0 108.358 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.523 ' O ' ' N ' ' A' ' 4' ' ' LEU . 0.1 OUTLIER -66.86 78.44 0.12 Allowed 'General case' 0 C--N 1.327 -0.405 0 CA-C-N 115.898 -0.592 . . . . 0.0 111.376 -179.064 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 7' ' ' LEU . . . -68.74 58.53 0.09 Allowed 'General case' 0 C--N 1.33 -0.253 0 N-CA-C 108.696 -0.853 . . . . 0.0 108.696 178.462 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.523 ' N ' ' O ' ' A' ' 2' ' ' LYS . 19.2 tp -46.18 -56.74 5.28 Favored 'General case' 0 C--N 1.322 -0.592 0 CA-C-N 115.296 -0.866 . . . . 0.0 110.5 -178.935 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.45 HD12 ' N ' ' A' ' 6' ' ' ALA . 0.4 OUTLIER -44.51 -51.47 8.83 Favored 'General case' 0 C--N 1.319 -0.757 0 CA-C-N 114.809 -1.087 . . . . 0.0 110.096 -179.968 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.45 ' N ' HD12 ' A' ' 5' ' ' LEU . . . -72.61 -38.79 67.69 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.135 -0.939 . . . . 0.0 109.787 179.71 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.49 ' HB3' ' HA ' ' A' ' 4' ' ' LEU . 55.9 tp -56.26 -54.38 46.02 Favored 'General case' 0 C--N 1.321 -0.662 0 CA-C-N 115.696 -0.684 . . . . 0.0 109.19 179.186 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.21 -56.28 21.78 Favored 'General case' 0 C--N 1.321 -0.673 0 CA-C-N 115.175 -0.92 . . . . 0.0 109.574 178.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 42.1 tp -49.28 -47.74 46.55 Favored 'General case' 0 C--N 1.323 -0.548 0 CA-C-N 114.862 -1.063 . . . . 0.0 109.97 179.747 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -69.0 -43.74 74.22 Favored 'General case' 0 C--N 1.316 -0.874 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.707 -179.615 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' HIS . . . . . 0.473 ' NE2' HD11 ' A' ' 7' ' ' LEU . 1.1 m-70 -49.65 100.84 0.03 OUTLIER 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.312 -178.653 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.417 ' HB3' ' H ' ' A' ' 13' ' ' ALA . 1.5 tt -161.25 -81.15 0.04 OUTLIER 'General case' 0 C--N 1.327 -0.399 0 N-CA-C 109.544 -0.539 . . . . 0.0 109.544 179.026 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.417 ' H ' ' HB3' ' A' ' 12' ' ' LEU . . . 46.2 -164.03 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.944 179.306 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' HIS . . . . . 0.522 ' O ' ' CE1' ' A' ' 18' ' ' HIS . 0.1 OUTLIER 166.74 -60.1 0.0 OUTLIER 'General case' 0 CA--C 1.512 -0.484 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.563 179.242 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 63.3 mt -69.79 -24.84 63.56 Favored 'General case' 0 C--N 1.32 -0.706 0 N-CA-C 108.748 -0.834 . . . . 0.0 108.748 179.429 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.514 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -74.82 -51.11 14.88 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 115.337 -0.847 . . . . 0.0 110.912 -179.664 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.618 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -30.2 -45.17 0.06 Allowed 'General case' 0 CA--C 1.514 -0.426 0 O-C-N 124.013 0.82 . . . . 0.0 110.539 -179.001 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 18' ' ' HIS . . . . . 0.618 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 5.1 m80 -71.36 -61.79 1.64 Allowed 'General case' 0 C--N 1.311 -1.084 0 CA-C-N 114.739 -1.119 . . . . 0.0 110.052 179.32 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.551 HD23 ' C ' ' A' ' 19' ' ' LEU . 4.6 tt -53.29 -28.21 26.91 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 114.675 -1.148 . . . . 0.0 109.452 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.514 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.49 -50.79 19.71 Favored 'General case' 0 C--N 1.32 -0.691 0 CA-C-N 114.855 -1.066 . . . . 0.0 108.791 179.408 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.8 mt -56.73 -53.78 53.83 Favored 'General case' 0 C--N 1.322 -0.59 0 N-CA-C 108.565 -0.902 . . . . 0.0 108.565 178.815 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.35 -29.93 61.99 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 114.7 -1.137 . . . . 0.0 110.243 178.94 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -57.54 -46.25 84.09 Favored 'General case' 0 C--N 1.323 -0.554 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 179.707 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.87 -44.27 9.5 Favored 'General case' 0 C--N 1.322 -0.615 0 CA-C-N 115.166 -0.924 . . . . 0.0 109.986 179.507 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.503 ' NZ ' ' O ' ' A' ' 26' ' ' ALA . 0.1 OUTLIER -79.8 92.94 5.52 Favored 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 115.324 -0.853 . . . . 0.0 109.748 179.916 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ALA . . . . . 0.503 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.215 -0.756 0 CA-C-O 117.886 -1.055 . . . . 0.0 110.286 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.45 ' HA ' HD23 ' A' ' 19' ' ' LEU . . . . . . . . 0 N--CA 1.451 -0.403 0 N-CA-C 112.042 0.386 . . . . 0.0 112.042 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.499 ' CD2' ' H ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -33.19 -51.28 0.32 Allowed 'General case' 0 C--N 1.323 -0.547 0 CA-C-N 115.658 -0.701 . . . . 0.0 111.022 -178.512 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . . . . . . . . . 74.2 m-70 -61.77 -60.42 3.68 Favored 'General case' 0 C--N 1.309 -1.186 0 CA-C-N 114.791 -1.095 . . . . 0.0 110.679 -179.691 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.622 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.1 OUTLIER -54.76 -37.75 66.37 Favored 'General case' 0 C--N 1.315 -0.913 0 CA-C-N 114.344 -1.298 . . . . 0.0 109.24 -179.374 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.49 ' N ' ' HG ' ' A' ' 19' ' ' LEU . . . -62.57 -54.94 32.23 Favored 'General case' 0 C--N 1.314 -0.973 0 CA-C-N 114.357 -1.292 . . . . 0.0 109.407 179.26 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.3 mt -56.41 -50.37 71.81 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 115.265 -0.88 . . . . 0.0 109.152 178.889 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.62 -43.79 72.54 Favored 'General case' 0 C--N 1.322 -0.594 0 CA-C-N 114.892 -1.049 . . . . 0.0 110.87 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.404 ' HB2' ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.534 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.603 -179.903 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.554 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.223 -0.296 0 N-CA-C 113.145 0.795 . . . . 0.0 113.145 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.741 HD12 ' N ' ' A' ' 18' ' ' HIS . 2.7 pp -40.59 -51.89 2.92 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 121.677 0.751 . . . . 0.0 111.23 -178.283 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.741 ' N ' HD12 ' A' ' 17' ' ' LEU . 4.8 p80 -70.39 -43.94 69.04 Favored 'General case' 0 C--N 1.306 -1.319 0 CA-C-N 114.902 -1.045 . . . . 0.0 109.53 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.652 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -56.78 -30.19 63.4 Favored 'General case' 0 C--N 1.314 -0.948 0 CA-C-N 114.452 -1.249 . . . . 0.0 108.044 178.331 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.57 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -62.55 -56.7 15.47 Favored 'General case' 0 C--N 1.323 -0.556 0 CA-C-N 115.054 -0.976 . . . . 0.0 108.927 178.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.583 HD12 ' HA ' ' A' ' 18' ' ' HIS . 4.7 mt -56.68 -47.14 80.52 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 115.389 -0.823 . . . . 0.0 109.16 178.591 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.82 -34.56 73.23 Favored 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 115.096 -0.956 . . . . 0.0 109.753 179.07 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 19' ' ' LEU . 6.0 tt . . . . . 0 C--N 1.32 -0.716 0 CA-C-N 115.493 -0.776 . . . . 0.0 109.617 179.713 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.507 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.369 0 N-CA-C 112.528 0.566 . . . . 0.0 112.528 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.761 HD12 ' N ' ' A' ' 18' ' ' HIS . 3.8 pp -43.6 -51.79 6.71 Favored 'General case' 0 C--N 1.321 -0.664 0 CA-C-O 121.518 0.675 . . . . 0.0 112.138 -177.711 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.761 ' N ' HD12 ' A' ' 17' ' ' LEU . 4.3 p80 -62.31 -45.72 91.99 Favored 'General case' 0 C--N 1.303 -1.429 0 CA-C-N 115.259 -0.882 . . . . 0.0 110.498 -179.35 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.701 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.6 OUTLIER -65.69 -32.02 73.35 Favored 'General case' 0 C--N 1.312 -1.044 0 CA-C-N 114.821 -1.081 . . . . 0.0 108.686 179.336 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.507 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -59.26 -50.85 72.42 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 115.024 -0.989 . . . . 0.0 109.787 179.705 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 52.2 tp -58.45 -52.76 64.28 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-N 115.349 -0.841 . . . . 0.0 109.145 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.12 -41.39 71.64 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.302 -0.863 . . . . 0.0 110.221 179.74 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.429 ' HB2' ' O ' ' A' ' 19' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.323 -0.552 0 CA-C-N 115.569 -0.741 . . . . 0.0 109.563 179.662 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.511 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.451 -0.418 0 CA-C-O 120.769 0.318 . . . . 0.0 110.899 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.621 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.4 OUTLIER -38.18 -46.46 1.06 Allowed 'General case' 0 C--N 1.322 -0.602 0 CA-C-O 121.528 0.68 . . . . 0.0 111.051 -179.037 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.658 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 8.8 p80 -73.58 -49.25 27.23 Favored 'General case' 0 C--N 1.31 -1.132 0 CA-C-N 114.797 -1.092 . . . . 0.0 109.991 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.658 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 1.5 tm? -57.24 -29.08 63.48 Favored 'General case' 0 C--N 1.318 -0.801 0 CA-C-N 114.849 -1.069 . . . . 0.0 108.345 179.352 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.511 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -71.33 -48.74 48.49 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 114.768 -1.105 . . . . 0.0 109.492 179.163 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.571 HD12 ' HA ' ' A' ' 18' ' ' HIS . 42.9 mt -51.08 -52.9 38.94 Favored 'General case' 0 C--N 1.32 -0.689 0 N-CA-C 108.692 -0.855 . . . . 0.0 108.692 178.78 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.2 -28.87 63.23 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 114.526 -1.215 . . . . 0.0 110.405 179.487 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.9 tt . . . . . 0 C--N 1.32 -0.682 0 CA-C-O 121.486 0.66 . . . . 0.0 109.731 -179.814 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.62 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.367 0 CA-C-O 120.789 0.328 . . . . 0.0 110.951 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.691 HD23 ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -36.55 -52.79 0.87 Allowed 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 121.654 0.74 . . . . 0.0 110.772 -179.129 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.691 ' N ' HD23 ' A' ' 17' ' ' LEU . 12.1 p80 -72.69 -46.82 51.82 Favored 'General case' 0 C--N 1.306 -1.323 0 CA-C-N 115.095 -0.957 . . . . 0.0 109.865 179.498 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.613 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 2.6 tt -55.13 -29.17 57.14 Favored 'General case' 0 C--N 1.315 -0.909 0 CA-C-N 114.961 -1.018 . . . . 0.0 108.4 178.693 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.62 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.06 -50.73 70.81 Favored 'General case' 0 CA--C 1.51 -0.587 0 N-CA-C 108.211 -1.033 . . . . 0.0 108.211 178.894 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 11.0 mp -63.91 -38.5 91.33 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-N 114.942 -1.026 . . . . 0.0 108.47 178.212 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.443 ' HB3' ' HA ' ' A' ' 19' ' ' LEU . . . -63.12 -49.76 73.15 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.898 -1.046 . . . . 0.0 110.665 179.438 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.6 HD13 ' HG ' ' A' ' 19' ' ' LEU . 1.3 mp . . . . . 0 C--N 1.324 -0.51 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.275 -179.904 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.527 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.447 -0.598 0 CA-C-O 120.762 0.315 . . . . 0.0 110.623 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.72 HD12 ' C ' ' A' ' 17' ' ' LEU . 0.4 OUTLIER -33.77 -45.75 0.19 Allowed 'General case' 0 C--N 1.327 -0.395 0 CA-C-O 121.502 0.668 . . . . 0.0 111.34 -179.097 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.612 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 13.6 p80 -82.53 -48.84 10.56 Favored 'General case' 0 C--N 1.305 -1.332 0 CA-C-N 114.963 -1.017 . . . . 0.0 110.847 -179.231 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.612 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 6.2 tt -57.61 -28.99 64.15 Favored 'General case' 0 C--N 1.317 -0.817 0 CA-C-N 114.892 -1.049 . . . . 0.0 108.865 179.357 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.527 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -75.05 -59.0 2.94 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.603 -1.18 . . . . 0.0 109.777 179.52 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.448 HD13 ' HA ' ' A' ' 21' ' ' LEU . 1.4 mm? -50.11 -39.83 44.03 Favored 'General case' 0 C--N 1.321 -0.631 0 CA-C-N 115.674 -0.694 . . . . 0.0 109.54 179.508 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.36 -49.56 75.77 Favored 'General case' 0 C--N 1.318 -0.789 0 CA-C-N 115.027 -0.988 . . . . 0.0 111.003 -179.772 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 55.0 mt . . . . . 0 C--N 1.32 -0.699 0 CA-C-N 115.872 -0.604 . . . . 0.0 111.295 -179.362 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.573 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.224 -0.277 0 N-CA-C 112.673 0.62 . . . . 0.0 112.673 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.763 HD12 ' N ' ' A' ' 18' ' ' HIS . 3.8 pp -41.53 -50.62 4.0 Favored 'General case' 0 C--N 1.322 -0.591 0 CA-C-O 121.551 0.691 . . . . 0.0 111.002 -178.425 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.763 ' N ' HD12 ' A' ' 17' ' ' LEU . 4.7 p80 -60.89 -51.13 70.6 Favored 'General case' 0 C--N 1.309 -1.185 0 CA-C-N 114.873 -1.058 . . . . 0.0 110.029 179.719 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.728 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 34.6 tp -60.72 -32.51 71.77 Favored 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 114.622 -1.172 . . . . 0.0 108.634 178.683 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.573 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.15 -46.46 83.95 Favored 'General case' 0 C--N 1.319 -0.751 0 CA-C-N 114.797 -1.092 . . . . 0.0 109.229 179.242 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -63.58 -47.71 80.38 Favored 'General case' 0 C--N 1.318 -0.77 0 CA-C-N 114.965 -1.016 . . . . 0.0 108.891 178.663 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.45 -43.05 93.23 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.104 -0.953 . . . . 0.0 109.684 179.159 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.9 tp . . . . . 0 C--N 1.326 -0.449 0 CA-C-N 115.621 -0.718 . . . . 0.0 109.608 179.557 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.586 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.222 -0.353 0 N-CA-C 112.315 0.487 . . . . 0.0 112.315 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.557 HD11 ' CE1' ' A' ' 18' ' ' HIS . 1.7 pp -32.07 -48.5 0.17 Allowed 'General case' 0 CA--C 1.512 -0.518 0 CA-C-O 121.269 0.557 . . . . 0.0 110.989 -177.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.607 ' CD2' ' H ' ' A' ' 18' ' ' HIS . 3.4 m-70 -59.49 -63.59 1.25 Allowed 'General case' 0 C--N 1.31 -1.13 0 CA-C-N 115.123 -0.944 . . . . 0.0 110.047 179.373 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.711 HD13 ' O ' ' A' ' 19' ' ' LEU . 3.3 tm? -60.03 -26.84 66.42 Favored 'General case' 0 C--N 1.321 -0.654 0 CA-C-N 114.205 -1.362 . . . . 0.0 109.402 -179.569 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.586 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -66.38 -58.24 5.71 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.015 -0.993 . . . . 0.0 109.806 179.372 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.9 tp -56.34 -45.51 80.36 Favored 'General case' 0 C--N 1.319 -0.755 0 CA-C-N 115.142 -0.936 . . . . 0.0 109.666 179.685 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.74 -30.23 60.87 Favored 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.13 -0.941 . . . . 0.0 111.452 -179.538 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.323 -0.544 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.863 -179.249 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.531 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.452 -0.367 0 CA-C-O 120.467 0.175 . . . . 0.0 110.909 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.628 HD12 ' C ' ' A' ' 17' ' ' LEU . 1.3 pp -36.34 -44.43 0.42 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 121.61 0.719 . . . . 0.0 110.005 -179.358 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.516 ' CD2' ' HG ' ' A' ' 17' ' ' LEU . 17.0 m-70 -61.03 -62.79 1.6 Allowed 'General case' 0 C--N 1.314 -0.978 0 CA-C-N 114.684 -1.144 . . . . 0.0 109.884 178.923 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.45 -30.28 64.9 Favored 'General case' 0 C--N 1.32 -0.708 0 CA-C-N 114.301 -1.318 . . . . 0.0 109.218 179.668 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.531 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.67 -62.16 1.75 Allowed 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 114.969 -1.014 . . . . 0.0 109.975 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.8 mp -50.82 -52.54 40.22 Favored 'General case' 0 C--N 1.318 -0.787 0 CA-C-N 115.508 -0.769 . . . . 0.0 111.037 179.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.86 -41.49 45.52 Favored 'General case' 0 C--N 1.32 -0.701 0 CA-C-N 115.227 -0.897 . . . . 0.0 111.718 -178.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 10.1 mp . . . . . 0 C--N 1.317 -0.833 0 CA-C-O 121.182 0.515 . . . . 0.0 111.204 -178.561 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.607 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.22 -0.457 0 N-CA-C 112.166 0.432 . . . . 0.0 112.166 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.535 ' O ' ' HB3' ' A' ' 20' ' ' ALA . 0.1 OUTLIER -39.42 -64.38 0.47 Allowed 'General case' 0 C--N 1.317 -0.816 0 CA-C-O 121.843 0.83 . . . . 0.0 111.966 -178.218 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.634 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 4.6 p80 -54.04 -45.73 71.72 Favored 'General case' 0 C--N 1.304 -1.411 0 CA-C-N 114.176 -1.375 . . . . 0.0 111.092 -178.572 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.634 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 35.0 tp -70.27 -30.66 67.74 Favored 'General case' 0 C--N 1.316 -0.887 0 CA-C-N 114.979 -1.01 . . . . 0.0 108.837 179.873 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -58.18 -55.84 29.76 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-N 114.957 -1.02 . . . . 0.0 109.097 179.822 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 22.7 mt -56.36 -52.96 62.63 Favored 'General case' 0 C--N 1.321 -0.657 0 N-CA-C 109.037 -0.727 . . . . 0.0 109.037 178.579 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.46 -49.56 72.16 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.001 -1.0 . . . . 0.0 110.674 -179.827 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.4 tt . . . . . 0 C--N 1.321 -0.657 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.292 -179.751 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.423 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.437 -1.078 0 N-CA-C 112.105 0.409 . . . . 0.0 112.105 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.518 ' HG ' ' H ' ' A' ' 18' ' ' HIS . 3.0 pp -39.5 -47.4 1.86 Allowed 'General case' 0 CA--C 1.511 -0.539 0 CA-C-N 115.893 -0.594 . . . . 0.0 111.036 -178.291 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.518 ' H ' ' HG ' ' A' ' 17' ' ' LEU . 15.6 m-70 -58.41 -59.19 5.74 Favored 'General case' 0 C--N 1.314 -0.971 0 CA-C-O 121.871 0.843 . . . . 0.0 109.303 179.161 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -55.23 -29.51 58.15 Favored 'General case' 0 C--N 1.318 -0.789 0 CA-C-N 114.072 -1.422 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.439 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -69.52 -62.15 1.5 Allowed 'General case' 0 C--N 1.32 -0.714 0 CA-C-N 115.261 -0.882 . . . . 0.0 109.942 179.735 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.6 mp -60.08 -48.14 82.98 Favored 'General case' 0 C--N 1.319 -0.761 0 CA-C-N 115.637 -0.71 . . . . 0.0 109.834 179.623 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.52 -37.23 70.16 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 115.053 -0.976 . . . . 0.0 110.94 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 46.9 tp . . . . . 0 C--N 1.326 -0.456 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 -179.993 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.519 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 CA--C 1.513 -0.448 0 N-CA-C 109.995 -0.372 . . . . 0.0 109.995 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.479 ' C ' ' O ' ' A' ' 16' ' ' ALA . 0.3 OUTLIER -32.63 -47.76 0.17 Allowed 'General case' 0 C--N 1.322 -0.593 0 CA-C-O 121.739 0.78 . . . . 0.0 109.374 179.814 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.499 ' CD2' ' H ' ' A' ' 18' ' ' HIS . 10.5 m-70 -73.21 -57.32 4.1 Favored 'General case' 0 C--N 1.315 -0.912 0 CA-C-N 114.643 -1.162 . . . . 0.0 110.541 179.572 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.1 tp -50.71 -31.99 18.15 Favored 'General case' 0 C--N 1.317 -0.848 0 CA-C-N 114.798 -1.092 . . . . 0.0 109.283 -179.712 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.519 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.91 -57.39 4.01 Favored 'General case' 0 C--N 1.316 -0.852 0 CA-C-N 114.981 -1.009 . . . . 0.0 109.524 179.543 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 23.6 tp -56.74 -46.01 81.62 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-N 115.355 -0.839 . . . . 0.0 109.185 179.032 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.05 -33.91 65.42 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.167 -0.924 . . . . 0.0 109.957 179.556 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.6 mt . . . . . 0 C--N 1.315 -0.913 0 CA-C-O 121.677 0.751 . . . . 0.0 109.722 179.184 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.469 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.44 -0.929 0 CA-C-O 121.204 0.526 . . . . 0.0 110.622 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 12.4 tp -40.72 -53.62 2.77 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-N 115.152 -0.931 . . . . 0.0 110.013 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.576 ' CD2' ' H ' ' A' ' 18' ' ' HIS . 19.9 m-70 -61.6 -51.47 68.4 Favored 'General case' 0 C--N 1.313 -1.017 0 CA-C-N 114.636 -1.165 . . . . 0.0 109.663 179.778 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.41 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.3 OUTLIER -53.78 -33.91 57.38 Favored 'General case' 0 C--N 1.315 -0.911 0 CA-C-N 113.709 -1.587 . . . . 0.0 108.872 179.81 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -72.83 -48.28 39.16 Favored 'General case' 0 C--N 1.32 -0.709 0 CA-C-N 114.643 -1.162 . . . . 0.0 109.527 179.395 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.5 mp -55.26 -57.02 13.53 Favored 'General case' 0 C--N 1.318 -0.774 0 CA-C-N 115.139 -0.937 . . . . 0.0 109.324 178.865 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.83 -40.52 66.49 Favored 'General case' 0 C--N 1.321 -0.636 0 CA-C-N 115.417 -0.811 . . . . 0.0 110.027 179.76 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 55.3 tp . . . . . 0 C--N 1.322 -0.602 0 CA-C-N 115.538 -0.756 . . . . 0.0 109.787 179.643 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.334 0 CA-C-O 120.818 0.342 . . . . 0.0 111.811 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.676 HD12 ' N ' ' A' ' 18' ' ' HIS . 1.7 pp -42.9 -48.04 5.75 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-O 121.514 0.673 . . . . 0.0 111.474 -178.582 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.73 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 2.5 p80 -65.18 -47.55 76.58 Favored 'General case' 0 C--N 1.309 -1.189 0 CA-C-N 115.083 -0.962 . . . . 0.0 109.955 -179.791 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.73 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 2.2 tp -56.33 -36.07 68.31 Favored 'General case' 0 C--N 1.315 -0.894 0 N-CA-C 107.543 -1.28 . . . . 0.0 107.543 177.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.619 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -62.25 -50.09 73.1 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 113.607 -1.633 . . . . 0.0 108.287 178.726 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.2 tt -59.98 -49.71 76.62 Favored 'General case' 0 C--N 1.321 -0.64 0 N-CA-C 108.181 -1.044 . . . . 0.0 108.181 178.109 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.87 -40.17 60.18 Favored 'General case' 0 C--N 1.324 -0.505 0 CA-C-N 115.169 -0.923 . . . . 0.0 109.593 178.827 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 12.1 tp . . . . . 0 C--N 1.327 -0.404 0 N-CA-C 108.949 -0.76 . . . . 0.0 108.949 178.968 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.559 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.223 -0.292 0 N-CA-C 112.596 0.591 . . . . 0.0 112.596 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.698 HD12 ' N ' ' A' ' 18' ' ' HIS . 3.5 pp -37.11 -49.44 0.88 Allowed 'General case' 0 C--N 1.323 -0.546 0 CA-C-O 121.501 0.667 . . . . 0.0 111.892 -177.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.698 ' N ' HD12 ' A' ' 17' ' ' LEU . 6.1 p80 -71.96 -48.04 48.0 Favored 'General case' 0 C--N 1.307 -1.269 0 CA-C-N 114.914 -1.039 . . . . 0.0 109.729 -179.712 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.668 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 2.1 tt -56.98 -31.36 64.97 Favored 'General case' 0 C--N 1.313 -0.989 0 CA-C-N 114.322 -1.308 . . . . 0.0 108.42 179.083 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.559 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.68 -44.67 95.65 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 114.844 -1.071 . . . . 0.0 108.718 178.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.7 mp -67.45 -47.39 70.29 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 115.189 -0.914 . . . . 0.0 108.634 178.229 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.84 -42.77 85.09 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 115.273 -0.876 . . . . 0.0 110.371 179.407 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.483 HD23 ' CD2' ' A' ' 19' ' ' LEU . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 CA-C-N 115.875 -0.602 . . . . 0.0 109.818 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.606 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 C--O 1.221 -0.431 0 N-CA-C 109.713 -0.477 . . . . 0.0 109.713 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.634 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -40.87 -45.96 2.63 Favored 'General case' 0 CA--C 1.517 -0.316 0 CA-C-O 121.578 0.704 . . . . 0.0 109.352 179.838 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.634 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 14.3 m-70 -62.98 -56.93 12.83 Favored 'General case' 0 C--N 1.314 -0.958 0 CA-C-N 114.91 -1.041 . . . . 0.0 108.902 178.252 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.49 ' C ' HD23 ' A' ' 19' ' ' LEU . 0.3 OUTLIER -53.86 -30.44 45.62 Favored 'General case' 0 C--N 1.317 -0.845 0 CA-C-N 114.295 -1.32 . . . . 0.0 108.765 178.944 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -65.1 -53.55 43.64 Favored 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 115.053 -0.976 . . . . 0.0 108.876 178.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.443 HD13 HD12 ' A' ' 17' ' ' LEU . 9.5 mp -60.92 -36.81 80.26 Favored 'General case' 0 C--N 1.32 -0.701 0 N-CA-C 108.476 -0.935 . . . . 0.0 108.476 178.343 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.23 -38.02 86.92 Favored 'General case' 0 C--N 1.317 -0.807 0 CA-C-N 114.929 -1.032 . . . . 0.0 109.54 178.887 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.444 ' N ' ' O ' ' A' ' 19' ' ' LEU . 12.8 tp . . . . . 0 C--N 1.326 -0.418 0 CA-C-N 115.349 -0.842 . . . . 0.0 110.408 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.591 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.447 -0.622 0 CA-C-O 120.353 0.12 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.479 ' O ' HD12 ' A' ' 17' ' ' LEU . 0.8 OUTLIER -31.88 -51.48 0.23 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-O 121.653 0.74 . . . . 0.0 110.327 -179.366 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.627 ' CD2' ' H ' ' A' ' 18' ' ' HIS . 8.7 m-70 -68.66 -57.21 6.03 Favored 'General case' 0 C--N 1.311 -1.106 0 CA-C-N 114.448 -1.251 . . . . 0.0 110.378 179.795 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.47 ' HG ' HD12 ' A' ' 23' ' ' LEU . 14.4 tp -53.68 -28.98 36.57 Favored 'General case' 0 C--N 1.315 -0.898 0 CA-C-N 114.539 -1.209 . . . . 0.0 109.131 179.872 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.591 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -70.62 -50.08 40.75 Favored 'General case' 0 C--N 1.32 -0.701 0 CA-C-N 114.867 -1.061 . . . . 0.0 108.513 179.256 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.6 tt -57.66 -42.78 84.18 Favored 'General case' 0 C--N 1.318 -0.785 0 CA-C-N 115.286 -0.87 . . . . 0.0 108.654 178.593 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.63 -35.9 81.06 Favored 'General case' 0 C--N 1.324 -0.513 0 CA-C-N 114.994 -1.003 . . . . 0.0 110.449 179.637 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.47 HD12 ' HG ' ' A' ' 19' ' ' LEU . 9.5 mt . . . . . 0 C--N 1.323 -0.571 0 CA-C-N 115.647 -0.706 . . . . 0.0 109.983 -179.86 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.46 0.062 0 CA-C-O 120.754 0.311 . . . . 0.0 111.511 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.743 HD23 ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -35.98 -44.63 0.38 Allowed 'General case' 0 C--N 1.323 -0.576 0 CA-C-O 121.486 0.66 . . . . 0.0 110.679 -179.144 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.743 ' N ' HD23 ' A' ' 17' ' ' LEU . 5.4 p80 -71.58 -54.33 10.82 Favored 'General case' 0 C--N 1.309 -1.167 0 CA-C-N 115.198 -0.91 . . . . 0.0 110.188 179.855 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.665 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -56.24 -29.92 61.68 Favored 'General case' 0 C--N 1.317 -0.827 0 CA-C-N 115.345 -0.843 . . . . 0.0 108.859 178.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.524 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.8 -62.22 1.7 Allowed 'General case' 0 C--N 1.322 -0.588 0 CA-C-N 114.692 -1.14 . . . . 0.0 109.173 179.132 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -55.73 -36.61 67.45 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.6 -0.727 . . . . 0.0 109.301 179.167 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.46 -47.2 82.46 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-N 115.089 -0.96 . . . . 0.0 109.997 179.394 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.425 HD23 ' CD1' ' A' ' 19' ' ' LEU . 1.9 mm? . . . . . 0 C--N 1.322 -0.616 0 CA-C-N 115.409 -0.814 . . . . 0.0 110.064 179.835 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.45 -0.447 0 N-CA-C 108.643 -0.873 . . . . 0.0 108.643 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.606 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -39.58 -44.85 1.52 Allowed 'General case' 0 CA--C 1.513 -0.46 0 CA-C-N 115.237 -0.892 . . . . 0.0 109.764 179.475 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.606 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 17.7 m-70 -64.12 -58.13 7.55 Favored 'General case' 0 C--N 1.313 -0.987 0 CA-C-N 115.238 -0.892 . . . . 0.0 109.196 178.879 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.527 HD23 ' N ' ' A' ' 20' ' ' ALA . 0.2 OUTLIER -51.55 -32.98 30.28 Favored 'General case' 0 C--N 1.316 -0.867 0 CA-C-N 114.545 -1.207 . . . . 0.0 108.447 179.133 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.527 ' N ' HD23 ' A' ' 19' ' ' LEU . . . -74.65 -50.19 18.63 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 114.714 -1.13 . . . . 0.0 108.934 178.911 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.9 tt -55.36 -42.03 73.34 Favored 'General case' 0 C--N 1.32 -0.695 0 CA-C-N 115.266 -0.879 . . . . 0.0 109.024 178.727 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.25 -46.68 72.67 Favored 'General case' 0 C--N 1.322 -0.625 0 CA-C-N 115.742 -0.663 . . . . 0.0 109.567 179.007 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 52.3 mt . . . . . 0 C--N 1.321 -0.643 0 CA-C-N 115.543 -0.753 . . . . 0.0 109.912 179.291 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.514 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . . . . . . 0 N--CA 1.449 -0.514 0 CA-C-O 120.459 0.171 . . . . 0.0 110.912 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' LEU . . . . . 0.618 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -30.2 -45.17 0.06 Allowed 'General case' 0 CA--C 1.514 -0.426 0 O-C-N 124.013 0.82 . . . . 0.0 110.539 -179.001 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' HIS . . . . . 0.618 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 7.3 m-70 -71.36 -61.79 1.64 Allowed 'General case' 0 C--N 1.311 -1.084 0 CA-C-N 114.739 -1.119 . . . . 0.0 110.052 179.32 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.551 ' C ' HD23 ' A' ' 19' ' ' LEU . 4.6 tt -53.29 -28.21 26.91 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 114.675 -1.148 . . . . 0.0 109.452 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.514 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.49 -50.79 19.71 Favored 'General case' 0 C--N 1.32 -0.691 0 CA-C-N 114.855 -1.066 . . . . 0.0 108.791 179.408 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.8 mt -56.73 -53.78 53.83 Favored 'General case' 0 C--N 1.322 -0.59 0 N-CA-C 108.565 -0.902 . . . . 0.0 108.565 178.815 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.35 -29.93 61.99 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 114.7 -1.137 . . . . 0.0 110.243 178.94 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.323 -0.554 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 179.707 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.8 mttm . . . . . 0 N--CA 1.488 1.448 0 N-CA-C 108.792 -0.818 . . . . 0.0 108.792 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.5 mmtp -146.72 98.43 3.06 Favored 'General case' 0 C--N 1.326 -0.429 0 N-CA-C 109.758 -0.46 . . . . 0.0 109.758 179.557 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -72.5 60.18 0.46 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.124 -179.793 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.437 ' HA ' HD23 ' A' ' 7' ' ' LEU . 22.1 mt -48.46 -57.33 6.27 Favored 'General case' 0 CA--C 1.511 -0.537 0 CA-C-O 121.624 0.726 . . . . 0.0 109.628 179.854 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.629 ' N ' HD12 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -43.18 -48.29 6.44 Favored 'General case' 0 C--N 1.314 -0.964 0 CA-C-N 114.224 -1.353 . . . . 0.0 109.998 179.93 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 10' ' ' HIS . . . -70.9 -43.91 67.33 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-N 114.974 -1.012 . . . . 0.0 109.925 179.451 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.437 HD23 ' HA ' ' A' ' 4' ' ' LEU . 0.1 OUTLIER -56.83 -43.91 81.53 Favored 'General case' 0 C--N 1.321 -0.663 0 CA-C-N 115.587 -0.733 . . . . 0.0 109.517 179.338 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.435 ' N ' ' HG ' ' A' ' 7' ' ' LEU . . . -65.49 -55.05 20.01 Favored 'General case' 0 C--N 1.319 -0.72 0 CA-C-N 115.095 -0.957 . . . . 0.0 110.598 179.636 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.451 HD13 ' HA ' ' A' ' 9' ' ' LEU . 2.1 mm? -62.72 -61.25 2.55 Favored 'General case' 0 C--N 1.317 -0.823 0 CA-C-N 114.621 -1.172 . . . . 0.0 111.556 -179.592 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.501 ' O ' ' N ' ' A' ' 12' ' ' LEU . 46.0 t60 -49.75 -71.35 0.07 Allowed 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.977 -1.01 . . . . 0.0 112.029 -178.396 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 97.9 m-70 -65.03 63.12 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.585 0 CA-C-N 115.958 -0.564 . . . . 0.0 111.552 -178.466 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.501 ' N ' ' O ' ' A' ' 10' ' ' HIS . 3.7 mt -94.64 -61.21 1.54 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.646 -0.706 . . . . 0.0 109.217 178.652 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.07 141.62 31.6 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 115.316 -0.856 . . . . 0.0 108.982 178.416 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.457 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER 166.97 -42.18 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 123.369 0.418 . . . . 0.0 111.441 -179.83 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.876 ' H ' HD12 ' A' ' 15' ' ' LEU . 2.0 mp -69.7 -22.36 63.41 Favored 'General case' 0 C--N 1.314 -0.945 0 CA-C-O 121.343 0.592 . . . . 0.0 110.36 -178.874 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.45 ' HA ' HD23 ' A' ' 19' ' ' LEU . . . -67.33 -63.91 0.96 Allowed 'General case' 0 C--N 1.319 -0.748 0 CA-C-N 115.099 -0.955 . . . . 0.0 112.042 -178.564 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.499 ' CD2' ' H ' ' A' ' 17' ' ' LEU . 0.0 OUTLIER -33.19 -51.28 0.32 Allowed 'General case' 0 C--N 1.323 -0.547 0 CA-C-N 115.658 -0.701 . . . . 0.0 111.022 -178.512 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.457 ' CD2' ' O ' ' A' ' 14' ' ' HIS . 74.2 m-70 -61.77 -60.42 3.68 Favored 'General case' 0 C--N 1.309 -1.186 0 CA-C-N 114.791 -1.095 . . . . 0.0 110.679 -179.691 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.622 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.1 OUTLIER -54.76 -37.75 66.37 Favored 'General case' 0 C--N 1.315 -0.913 0 CA-C-N 114.344 -1.298 . . . . 0.0 109.24 -179.374 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.49 ' N ' ' HG ' ' A' ' 19' ' ' LEU . . . -62.57 -54.94 32.23 Favored 'General case' 0 C--N 1.314 -0.973 0 CA-C-N 114.357 -1.292 . . . . 0.0 109.407 179.26 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 12.3 mt -56.41 -50.37 71.81 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 115.265 -0.88 . . . . 0.0 109.152 178.889 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.62 -43.79 72.54 Favored 'General case' 0 C--N 1.322 -0.594 0 CA-C-N 114.892 -1.049 . . . . 0.0 110.87 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.404 ' HB2' ' O ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -71.27 -55.75 7.43 Favored 'General case' 0 C--N 1.324 -0.534 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.603 -179.903 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 5.1 mtmp? -60.89 -36.66 79.8 Favored 'General case' 0 C--N 1.323 -0.583 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.221 -179.87 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 5.6 tptm 56.75 -161.18 0.21 Allowed 'General case' 0 C--N 1.325 -0.49 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.114 -179.63 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.776 0 CA-C-O 118.393 -0.813 . . . . 0.0 109.771 179.612 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 46.3 mttp . . . . . 0 N--CA 1.491 1.591 0 N-CA-C 108.305 -0.998 . . . . 0.0 108.305 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER -55.21 146.16 19.57 Favored 'General case' 0 C--O 1.236 0.35 0 N-CA-C 109.042 -0.725 . . . . 0.0 109.042 178.72 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.847 ' HB1' ' HB3' ' A' ' 6' ' ' ALA . . . -66.68 53.09 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 CA-C-O 120.784 0.325 . . . . 0.0 111.078 -179.115 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.452 ' N ' ' O ' ' A' ' 2' ' ' LYS . 4.6 mp -55.57 -64.99 0.67 Allowed 'General case' 0 CA--C 1.513 -0.462 0 CA-C-O 121.427 0.632 . . . . 0.0 109.564 179.445 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 16.0 mt -48.41 -55.93 9.51 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-N 114.463 -1.244 . . . . 0.0 109.422 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.847 ' HB3' ' HB1' ' A' ' 3' ' ' ALA . . . -48.65 -46.15 39.59 Favored 'General case' 0 C--N 1.321 -0.649 0 CA-C-N 114.365 -1.288 . . . . 0.0 110.272 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.3 mp -66.27 -61.51 1.98 Allowed 'General case' 0 C--N 1.318 -0.803 0 CA-C-N 115.41 -0.814 . . . . 0.0 109.367 179.195 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -45.56 -53.27 9.31 Favored 'General case' 0 C--N 1.318 -0.762 0 CA-C-N 114.548 -1.206 . . . . 0.0 110.072 179.667 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.4 mt -49.37 -68.21 0.2 Allowed 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 114.477 -1.238 . . . . 0.0 110.46 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -58.55 -45.82 88.16 Favored 'General case' 0 C--N 1.317 -0.839 0 CA-C-N 114.992 -1.003 . . . . 0.0 111.276 -179.053 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 35.8 m-70 -68.16 50.53 0.06 Allowed 'General case' 0 C--N 1.322 -0.618 0 CA-C-N 116.213 -0.448 . . . . 0.0 112.024 -178.454 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 23.8 mt -54.51 -44.33 72.63 Favored 'General case' 0 C--N 1.327 -0.406 0 N-CA-C 108.659 -0.867 . . . . 0.0 108.659 178.418 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.582 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . 58.9 -171.14 0.12 Allowed 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 114.286 -1.325 . . . . 0.0 111.107 179.275 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.756 ' HA ' HD23 ' A' ' 17' ' ' LEU . 2.3 m-70 70.77 -29.74 0.19 Allowed 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.604 -0.726 . . . . 0.0 110.423 -179.184 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.582 ' H ' ' C ' ' A' ' 13' ' ' ALA . 5.8 mt -82.51 -8.34 59.62 Favored 'General case' 0 C--N 1.315 -0.903 0 CA-C-N 115.188 -0.914 . . . . 0.0 110.785 -179.915 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.554 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -104.92 -38.19 6.72 Favored 'General case' 0 C--N 1.322 -0.608 0 N-CA-C 113.145 0.795 . . . . 0.0 113.145 -178.148 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.756 HD23 ' HA ' ' A' ' 14' ' ' HIS . 2.7 pp -40.59 -51.89 2.92 Favored 'General case' 0 C--N 1.327 -0.409 0 CA-C-O 121.677 0.751 . . . . 0.0 111.23 -178.283 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.741 ' N ' HD12 ' A' ' 17' ' ' LEU . 4.8 p80 -70.39 -43.94 69.04 Favored 'General case' 0 C--N 1.306 -1.319 0 CA-C-N 114.902 -1.045 . . . . 0.0 109.53 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.652 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -56.78 -30.19 63.4 Favored 'General case' 0 C--N 1.314 -0.948 0 CA-C-N 114.452 -1.249 . . . . 0.0 108.044 178.331 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.57 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -62.55 -56.7 15.47 Favored 'General case' 0 C--N 1.323 -0.556 0 CA-C-N 115.054 -0.976 . . . . 0.0 108.927 178.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.583 HD12 ' HA ' ' A' ' 18' ' ' HIS . 4.7 mt -56.68 -47.14 80.52 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 115.389 -0.823 . . . . 0.0 109.16 178.591 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.82 -34.56 73.23 Favored 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 115.096 -0.956 . . . . 0.0 109.753 179.07 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.421 ' N ' ' O ' ' A' ' 19' ' ' LEU . 6.0 tt -79.15 -27.95 42.79 Favored 'General case' 0 C--N 1.32 -0.716 0 CA-C-N 115.493 -0.776 . . . . 0.0 109.617 179.713 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.527 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -78.68 -33.17 47.19 Favored 'General case' 0 C--N 1.323 -0.551 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.752 -179.827 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 53.9 -122.42 1.99 Allowed 'General case' 0 C--N 1.322 -0.618 0 N-CA-C 109.873 -0.417 . . . . 0.0 109.873 -179.172 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.432 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.215 -0.736 0 CA-C-O 118.099 -0.953 . . . . 0.0 110.612 179.692 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.444 ' HB3' HD22 ' A' ' 4' ' ' LEU . 16.6 mmtm . . . . . 0 N--CA 1.488 1.433 0 N-CA-C 108.931 -0.766 . . . . 0.0 108.931 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.3 mmtp -139.97 -120.79 0.12 Allowed 'General case' 0 C--N 1.33 -0.244 0 N-CA-C 109.818 -0.438 . . . . 0.0 109.818 179.855 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -44.59 -24.88 0.22 Allowed 'General case' 0 N--CA 1.467 0.383 0 O-C-N 123.276 0.36 . . . . 0.0 111.208 179.927 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.813 HD23 ' N ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -42.45 -41.76 3.03 Favored 'General case' 0 C--N 1.324 -0.502 0 CA-C-O 121.384 0.612 . . . . 0.0 109.472 179.41 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.813 ' N ' HD23 ' A' ' 4' ' ' LEU . 41.5 tp -45.08 -50.26 11.11 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 115.021 -0.99 . . . . 0.0 109.735 179.519 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.6 -43.18 99.45 Favored 'General case' 0 C--N 1.32 -0.683 0 CA-C-N 115.612 -0.722 . . . . 0.0 109.977 179.662 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 15.7 tp -61.2 -44.54 97.11 Favored 'General case' 0 C--N 1.321 -0.659 0 CA-C-N 115.218 -0.901 . . . . 0.0 109.44 179.5 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -70.91 -51.77 24.06 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-N 115.019 -0.991 . . . . 0.0 110.713 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 39.5 tp -43.93 -72.47 0.06 Allowed 'General case' 0 C--N 1.316 -0.858 0 CA-C-N 114.213 -1.358 . . . . 0.0 112.821 -178.801 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.477 ' O ' ' N ' ' A' ' 12' ' ' LEU . 20.3 t60 -80.38 -72.54 0.41 Allowed 'General case' 0 C--N 1.323 -0.587 0 N-CA-C 113.653 0.983 . . . . 0.0 113.653 -176.767 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.428 ' CD2' ' H ' ' A' ' 11' ' ' HIS . 52.9 m-70 -49.9 83.63 0.0 OUTLIER 'General case' 0 C--N 1.319 -0.725 0 N-CA-C 112.664 0.616 . . . . 0.0 112.664 -176.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.477 ' N ' ' O ' ' A' ' 10' ' ' HIS . 28.2 mt -87.16 -47.39 8.91 Favored 'General case' 0 CA--C 1.518 -0.262 0 CA-C-O 121.3 0.571 . . . . 0.0 110.201 179.035 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.829 ' HB3' ' HB3' ' A' ' 16' ' ' ALA . . . -40.93 140.95 0.66 Allowed 'General case' 0 C--N 1.321 -0.648 0 CA-C-N 114.641 -1.163 . . . . 0.0 112.01 -178.59 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.4 ' H ' ' CD2' ' A' ' 14' ' ' HIS . 23.9 m-70 -66.55 -52.39 46.18 Favored 'General case' 0 C--N 1.323 -0.565 0 CA-C-N 114.939 -1.028 . . . . 0.0 111.434 179.874 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.595 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 13.2 mt -72.62 -4.17 29.26 Favored 'General case' 0 C--N 1.316 -0.848 0 CA-C-N 115.2 -0.909 . . . . 0.0 110.948 -178.825 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.829 ' HB3' ' HB3' ' A' ' 13' ' ' ALA . . . -106.4 -52.51 2.78 Favored 'General case' 0 C--N 1.314 -0.946 0 CA-C-N 115.574 -0.739 . . . . 0.0 112.528 -178.752 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.761 HD12 ' N ' ' A' ' 18' ' ' HIS . 3.8 pp -43.6 -51.79 6.71 Favored 'General case' 0 C--N 1.321 -0.664 0 CA-C-O 121.518 0.675 . . . . 0.0 112.138 -177.711 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.761 ' N ' HD12 ' A' ' 17' ' ' LEU . 4.3 p80 -62.31 -45.72 91.99 Favored 'General case' 0 C--N 1.303 -1.429 0 CA-C-N 115.259 -0.882 . . . . 0.0 110.498 -179.35 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.701 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.6 OUTLIER -65.69 -32.02 73.35 Favored 'General case' 0 C--N 1.312 -1.044 0 CA-C-N 114.821 -1.081 . . . . 0.0 108.686 179.336 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.507 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -59.26 -50.85 72.42 Favored 'General case' 0 C--N 1.322 -0.627 0 CA-C-N 115.024 -0.989 . . . . 0.0 109.787 179.705 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 52.2 tp -58.45 -52.76 64.28 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-N 115.349 -0.841 . . . . 0.0 109.145 179.326 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.12 -41.39 71.64 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.302 -0.863 . . . . 0.0 110.221 179.74 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.429 ' HB2' ' O ' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -61.27 -55.48 31.43 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.569 -0.741 . . . . 0.0 109.563 179.662 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.22 -55.57 30.64 Favored 'General case' 0 C--N 1.321 -0.669 0 CA-C-N 115.668 -0.696 . . . . 0.0 109.803 179.503 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.553 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . 0.1 OUTLIER 178.45 128.22 0.06 Allowed 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.475 -0.784 . . . . 0.0 110.038 179.574 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.786 0 CA-C-O 118.085 -0.96 . . . . 0.0 110.187 179.384 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 30.5 mmtp . . . . . 0 N--CA 1.484 1.274 0 N-CA-C 108.815 -0.809 . . . . 0.0 108.815 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 20.3 mtpp -91.92 -41.05 10.81 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-O 120.892 0.377 . . . . 0.0 110.047 179.641 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -71.1 70.53 0.54 Allowed 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.813 -179.238 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 21.0 mt -113.86 -83.92 0.6 Allowed 'General case' 0 C--N 1.328 -0.363 0 CA-C-O 121.224 0.535 . . . . 0.0 110.507 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.441 ' H ' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -50.72 -48.97 58.73 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.371 -0.831 . . . . 0.0 110.678 -179.927 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -47.46 -43.98 24.62 Favored 'General case' 0 C--N 1.322 -0.624 0 CA-C-N 115.31 -0.859 . . . . 0.0 110.399 -179.61 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.42 ' O ' ' N ' ' A' ' 11' ' ' HIS . 8.4 mp -65.28 -62.13 1.72 Allowed 'General case' 0 C--N 1.32 -0.68 0 CA-C-N 115.391 -0.822 . . . . 0.0 109.401 179.262 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -43.8 -53.08 6.23 Favored 'General case' 0 C--N 1.321 -0.668 0 CA-C-N 114.739 -1.119 . . . . 0.0 109.182 179.337 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.473 HD12 HD12 ' A' ' 12' ' ' LEU . 14.6 tp -58.02 -64.43 0.91 Allowed 'General case' 0 C--N 1.318 -0.765 0 CA-C-N 114.22 -1.354 . . . . 0.0 110.109 179.251 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.409 ' HA ' ' CB ' ' A' ' 20' ' ' ALA . 71.2 t60 -49.36 -33.39 13.42 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 115.382 -0.826 . . . . 0.0 110.63 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.42 ' N ' ' O ' ' A' ' 7' ' ' LEU . 88.2 m-70 -95.18 14.29 22.61 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 116.056 -0.52 . . . . 0.0 112.15 -179.28 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.473 HD12 HD12 ' A' ' 9' ' ' LEU . 4.8 mt -67.34 -60.67 2.39 Favored 'General case' 0 N--CA 1.465 0.31 0 N-CA-C 108.914 -0.773 . . . . 0.0 108.914 178.707 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -160.49 158.01 28.57 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.021 -0.99 . . . . 0.0 109.618 179.215 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.669 ' HA ' HD23 ' A' ' 17' ' ' LEU . 0.1 OUTLIER -54.37 -31.98 55.97 Favored 'General case' 0 C--N 1.322 -0.603 0 CA-C-O 121.286 0.565 . . . . 0.0 109.968 179.505 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.48 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 17.7 mt -66.32 -9.52 33.79 Favored 'General case' 0 C--N 1.321 -0.652 0 CA-C-N 114.942 -1.026 . . . . 0.0 109.127 179.201 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.511 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -114.62 -39.68 3.73 Favored 'General case' 0 C--N 1.321 -0.651 0 CA-C-N 114.896 -1.047 . . . . 0.0 110.899 -179.058 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.669 HD23 ' HA ' ' A' ' 14' ' ' HIS . 0.4 OUTLIER -38.18 -46.46 1.06 Allowed 'General case' 0 C--N 1.322 -0.602 0 CA-C-O 121.528 0.68 . . . . 0.0 111.051 -179.037 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.658 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 8.8 p80 -73.58 -49.25 27.23 Favored 'General case' 0 C--N 1.31 -1.132 0 CA-C-N 114.797 -1.092 . . . . 0.0 109.991 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.658 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 1.5 tm? -57.24 -29.08 63.48 Favored 'General case' 0 C--N 1.318 -0.801 0 CA-C-N 114.849 -1.069 . . . . 0.0 108.345 179.352 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.511 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -71.33 -48.74 48.49 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 114.768 -1.105 . . . . 0.0 109.492 179.163 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.571 HD12 ' HA ' ' A' ' 18' ' ' HIS . 42.9 mt -51.08 -52.9 38.94 Favored 'General case' 0 C--N 1.32 -0.689 0 N-CA-C 108.692 -0.855 . . . . 0.0 108.692 178.78 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.2 -28.87 63.23 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 114.526 -1.215 . . . . 0.0 110.405 179.487 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.9 tt -82.31 -47.65 12.12 Favored 'General case' 0 C--N 1.32 -0.682 0 CA-C-O 121.486 0.66 . . . . 0.0 109.731 -179.814 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -64.38 -47.12 80.44 Favored 'General case' 0 C--N 1.322 -0.621 0 CA-C-N 114.913 -1.04 . . . . 0.0 109.946 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.525 ' NZ ' ' OXT' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -73.1 143.15 47.48 Favored 'General case' 0 C--N 1.318 -0.784 0 CA-C-N 115.661 -0.7 . . . . 0.0 110.617 179.945 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.525 ' OXT' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.816 0 CA-C-O 118.58 -0.724 . . . . 0.0 109.059 179.103 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.487 1.415 0 N-CA-C 108.619 -0.882 . . . . 0.0 108.619 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -52.72 139.77 25.48 Favored 'General case' 0 C--O 1.235 0.34 0 CA-C-N 116.097 -0.501 . . . . 0.0 111.16 -179.363 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -80.09 2.27 24.66 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.129 179.247 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 21.0 tp -42.46 -41.18 2.84 Favored 'General case' 0 CA--C 1.518 -0.267 0 CA-C-N 115.607 -0.724 . . . . 0.0 109.784 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.531 HD12 ' N ' ' A' ' 5' ' ' LEU . 7.6 mp -47.54 -57.38 5.48 Favored 'General case' 0 C--N 1.315 -0.909 0 CA-C-N 114.92 -1.036 . . . . 0.0 109.472 179.626 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.58 -40.45 71.99 Favored 'General case' 0 C--N 1.322 -0.628 0 CA-C-N 114.459 -1.246 . . . . 0.0 110.541 179.871 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 28.9 tp -67.25 -44.63 78.93 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.264 179.87 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.4 -54.21 15.55 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.142 -0.936 . . . . 0.0 110.567 -179.898 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.497 ' O ' HD23 ' A' ' 12' ' ' LEU . 5.3 mt -52.85 -69.27 0.12 Allowed 'General case' 0 C--N 1.319 -0.742 0 CA-C-N 114.967 -1.015 . . . . 0.0 111.512 -179.127 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.618 ' CG ' ' H ' ' A' ' 11' ' ' HIS . 69.6 t60 -85.7 -179.14 6.8 Favored 'General case' 0 C--N 1.318 -0.769 0 CA-C-N 115.363 -0.835 . . . . 0.0 111.387 -178.308 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.618 ' H ' ' CG ' ' A' ' 10' ' ' HIS . 41.0 m-70 75.4 -9.0 1.47 Allowed 'General case' 0 C--O 1.234 0.277 0 CA-C-N 115.519 -0.764 . . . . 0.0 111.993 179.135 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.953 HD12 ' N ' ' A' ' 13' ' ' ALA . 1.2 pp -52.09 -49.72 63.02 Favored 'General case' 0 C--N 1.326 -0.447 0 C-N-CA 120.23 -0.588 . . . . 0.0 110.344 -179.787 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.953 ' N ' HD12 ' A' ' 12' ' ' LEU . . . 51.46 178.38 0.02 OUTLIER 'General case' 0 C--N 1.321 -0.651 0 CA-C-N 115.292 -0.867 . . . . 0.0 110.607 -179.747 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 18.9 m80 70.73 -48.01 0.65 Allowed 'General case' 0 CA--C 1.507 -0.707 0 CA-C-O 122.589 1.185 . . . . 0.0 109.148 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.658 ' HB2' HD13 ' A' ' 12' ' ' LEU . 58.3 mt -73.97 -12.38 60.62 Favored 'General case' 0 C--N 1.3 -1.578 0 CA-C-N 113.102 -1.863 . . . . 0.0 108.951 178.753 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.62 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -97.73 -37.33 9.92 Favored 'General case' 0 C--N 1.32 -0.68 0 CA-C-N 114.942 -1.026 . . . . 0.0 110.951 -179.63 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.691 HD23 ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -36.55 -52.79 0.87 Allowed 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 121.654 0.74 . . . . 0.0 110.772 -179.129 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.691 ' N ' HD23 ' A' ' 17' ' ' LEU . 12.1 p80 -72.69 -46.82 51.82 Favored 'General case' 0 C--N 1.306 -1.323 0 CA-C-N 115.095 -0.957 . . . . 0.0 109.865 179.498 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.613 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 2.6 tt -55.13 -29.17 57.14 Favored 'General case' 0 C--N 1.315 -0.909 0 CA-C-N 114.961 -1.018 . . . . 0.0 108.4 178.693 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.62 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.06 -50.73 70.81 Favored 'General case' 0 CA--C 1.51 -0.587 0 N-CA-C 108.211 -1.033 . . . . 0.0 108.211 178.894 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.476 ' O ' ' N ' ' A' ' 25' ' ' LYS . 11.0 mp -63.91 -38.5 91.33 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-N 114.942 -1.026 . . . . 0.0 108.47 178.212 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.443 ' HB3' ' HA ' ' A' ' 19' ' ' LEU . . . -63.12 -49.76 73.15 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.898 -1.046 . . . . 0.0 110.665 179.438 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.6 HD13 ' HG ' ' A' ' 19' ' ' LEU . 1.3 mp -61.81 -59.83 4.55 Favored 'General case' 0 C--N 1.324 -0.51 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.275 -179.904 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.427 ' O ' ' CB ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.62 -23.86 67.4 Favored 'General case' 0 C--N 1.317 -0.838 0 CA-C-N 115.156 -0.929 . . . . 0.0 109.961 179.788 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.476 ' N ' ' O ' ' A' ' 21' ' ' LEU . 8.9 tmtm? 82.37 133.05 0.05 Allowed 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 115.04 -0.982 . . . . 0.0 109.371 -179.387 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.216 -0.681 0 CA-C-O 117.896 -1.05 . . . . 0.0 109.903 -179.734 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 12.5 mmtm . . . . . 0 N--CA 1.49 1.54 0 N-CA-C 108.582 -0.896 . . . . 0.0 108.582 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.596 ' CG ' ' N ' ' A' ' 3' ' ' ALA . 10.9 tttp 62.12 163.72 0.09 Allowed 'General case' 0 N--CA 1.464 0.238 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.323 -179.422 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.596 ' N ' ' CG ' ' A' ' 2' ' ' LYS . . . -67.09 95.0 0.37 Allowed 'General case' 0 N--CA 1.45 -0.458 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 178.005 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 53.9 tp -149.94 -64.0 0.21 Allowed 'General case' 0 C--N 1.326 -0.424 0 CA-C-O 121.234 0.54 . . . . 0.0 109.865 -178.652 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.463 HD23 ' N ' ' A' ' 5' ' ' LEU . 0.3 OUTLIER -45.89 -43.57 13.78 Favored 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 115.481 -0.782 . . . . 0.0 109.774 179.726 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.528 ' HB1' HD13 ' A' ' 17' ' ' LEU . . . -55.95 -46.31 78.6 Favored 'General case' 0 C--N 1.318 -0.78 0 CA-C-N 115.575 -0.739 . . . . 0.0 109.673 179.264 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.424 ' H ' ' HG ' ' A' ' 7' ' ' LEU . 1.5 mt -67.71 -44.83 76.74 Favored 'General case' 0 C--N 1.324 -0.533 0 N-CA-C 108.846 -0.798 . . . . 0.0 108.846 179.081 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -56.18 -52.69 63.47 Favored 'General case' 0 C--N 1.321 -0.669 0 CA-C-N 114.55 -1.205 . . . . 0.0 109.572 179.202 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.713 HD23 HD21 ' A' ' 21' ' ' LEU . 70.3 tp -51.54 -61.11 2.45 Favored 'General case' 0 C--N 1.314 -0.966 0 CA-C-N 114.508 -1.223 . . . . 0.0 110.866 -179.619 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.418 ' CD2' HD12 ' A' ' 12' ' ' LEU . 2.3 m170 -136.03 92.89 2.85 Favored 'General case' 0 C--N 1.323 -0.576 0 CA-C-O 121.848 0.832 . . . . 0.0 112.541 -179.785 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.499 ' CD2' ' H ' ' A' ' 11' ' ' HIS . 5.4 p80 -94.73 22.79 5.97 Favored 'General case' 0 C--N 1.32 -0.682 0 CA-C-N 113.97 -1.468 . . . . 0.0 109.608 178.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.418 HD12 ' CD2' ' A' ' 10' ' ' HIS . 2.1 mt -71.9 -71.42 0.28 Allowed 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.969 0.414 . . . . 0.0 111.383 -178.352 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.512 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . -94.42 -34.26 12.81 Favored 'General case' 0 C--N 1.319 -0.753 0 CA-C-N 115.59 -0.732 . . . . 0.0 111.699 -178.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.584 ' HA ' HD23 ' A' ' 17' ' ' LEU . 20.5 m-70 75.12 -44.65 0.54 Allowed 'General case' 0 N--CA 1.469 0.481 0 CA-C-O 122.139 0.971 . . . . 0.0 108.824 -178.408 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.539 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -68.26 -25.74 65.33 Favored 'General case' 0 C--N 1.308 -1.224 0 CA-C-N 113.705 -1.589 . . . . 0.0 108.662 179.011 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.527 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -98.16 -35.5 10.36 Favored 'General case' 0 C--N 1.309 -1.194 0 CA-C-N 114.021 -1.445 . . . . 0.0 110.623 -179.916 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.72 ' C ' HD12 ' A' ' 17' ' ' LEU . 0.4 OUTLIER -33.77 -45.75 0.19 Allowed 'General case' 0 C--N 1.327 -0.395 0 CA-C-O 121.502 0.668 . . . . 0.0 111.34 -179.097 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.612 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 13.6 p80 -82.53 -48.84 10.56 Favored 'General case' 0 C--N 1.305 -1.332 0 CA-C-N 114.963 -1.017 . . . . 0.0 110.847 -179.231 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.612 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 6.2 tt -57.61 -28.99 64.15 Favored 'General case' 0 C--N 1.317 -0.817 0 CA-C-N 114.892 -1.049 . . . . 0.0 108.865 179.357 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.527 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -75.05 -59.0 2.94 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.603 -1.18 . . . . 0.0 109.777 179.52 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.713 HD21 HD23 ' A' ' 9' ' ' LEU . 1.4 mm? -50.11 -39.83 44.03 Favored 'General case' 0 C--N 1.321 -0.631 0 CA-C-N 115.674 -0.694 . . . . 0.0 109.54 179.508 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.36 -49.56 75.77 Favored 'General case' 0 C--N 1.318 -0.789 0 CA-C-N 115.027 -0.988 . . . . 0.0 111.003 -179.772 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 55.0 mt -83.38 -46.9 12.02 Favored 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 115.872 -0.604 . . . . 0.0 111.295 -179.362 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.65 -51.58 69.19 Favored 'General case' 0 C--N 1.315 -0.896 0 CA-C-N 115.283 -0.871 . . . . 0.0 111.701 -178.701 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 tmtt? -84.53 167.6 16.19 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 121.011 0.434 . . . . 0.0 110.921 -179.097 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.211 -0.937 0 CA-C-O 118.444 -0.789 . . . . 0.0 109.79 179.833 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 23.2 mmtp . . . . . 0 N--CA 1.489 1.51 0 N-CA-C 108.976 -0.75 . . . . 0.0 108.976 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.406 ' O ' ' N ' ' A' ' 4' ' ' LEU . 7.3 mtpp -74.75 165.66 24.86 Favored 'General case' 0 C--O 1.236 0.386 0 N-CA-C 109.802 -0.444 . . . . 0.0 109.802 179.301 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.402 ' O ' ' HG ' ' A' ' 7' ' ' LEU . . . -69.99 49.11 0.1 Allowed 'General case' 0 C--N 1.323 -0.558 0 N-CA-C 109.776 -0.453 . . . . 0.0 109.776 178.876 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.406 ' N ' ' O ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -77.85 -64.54 1.13 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 121.325 0.583 . . . . 0.0 110.246 -179.541 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.541 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 26.1 tp -42.09 -43.65 3.34 Favored 'General case' 0 C--N 1.322 -0.623 0 CA-C-N 115.114 -0.948 . . . . 0.0 109.674 179.814 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.549 ' O ' ' HB2' ' A' ' 10' ' ' HIS . . . -48.14 -51.3 25.45 Favored 'General case' 0 C--N 1.318 -0.772 0 CA-C-N 114.915 -1.039 . . . . 0.0 109.927 179.409 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.414 ' HG ' ' H ' ' A' ' 7' ' ' LEU . 4.9 mt -59.85 -46.75 88.31 Favored 'General case' 0 C--N 1.324 -0.53 0 CA-C-O 121.613 0.72 . . . . 0.0 109.674 179.528 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.541 ' HB3' ' O ' ' A' ' 5' ' ' LEU . . . -44.64 -54.54 6.05 Favored 'General case' 0 C--N 1.317 -0.847 0 CA-C-N 114.707 -1.133 . . . . 0.0 110.493 -179.733 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -85.73 -3.92 59.02 Favored 'General case' 0 C--N 1.314 -0.939 0 CA-C-N 114.776 -1.102 . . . . 0.0 111.374 -179.194 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.722 ' CD2' ' H ' ' A' ' 11' ' ' HIS . 28.7 t60 -80.48 -136.44 0.03 OUTLIER 'General case' 0 N--CA 1.465 0.296 0 CA-C-O 120.914 0.388 . . . . 0.0 110.577 -179.892 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.722 ' H ' ' CD2' ' A' ' 10' ' ' HIS . 96.5 m-70 54.14 41.82 31.84 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.6 -0.727 . . . . 0.0 111.667 179.235 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.456 ' O ' ' N ' ' A' ' 14' ' ' HIS . 10.9 mp -72.96 -35.27 66.91 Favored 'General case' 0 CA--C 1.513 -0.444 0 N-CA-C 108.692 -0.855 . . . . 0.0 108.692 178.165 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.553 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . 28.46 -90.45 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 114.645 -1.161 . . . . 0.0 111.779 179.495 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.456 ' N ' ' O ' ' A' ' 12' ' ' LEU . 33.1 m-70 -41.03 -40.07 1.36 Allowed 'General case' 0 C--N 1.323 -0.576 0 CA-C-O 121.418 0.627 . . . . 0.0 111.008 -179.876 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.587 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 4.5 mt -93.37 -4.17 51.98 Favored 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.974 -1.012 . . . . 0.0 111.515 -178.51 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.573 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -118.35 -46.14 2.6 Favored 'General case' 0 C--N 1.318 -0.784 0 N-CA-C 112.673 0.62 . . . . 0.0 112.673 -179.011 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.763 HD12 ' N ' ' A' ' 18' ' ' HIS . 3.8 pp -41.53 -50.62 4.0 Favored 'General case' 0 C--N 1.322 -0.591 0 CA-C-O 121.551 0.691 . . . . 0.0 111.002 -178.425 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.763 ' N ' HD12 ' A' ' 17' ' ' LEU . 4.7 p80 -60.89 -51.13 70.6 Favored 'General case' 0 C--N 1.309 -1.185 0 CA-C-N 114.873 -1.058 . . . . 0.0 110.029 179.719 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.728 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 34.6 tp -60.72 -32.51 71.77 Favored 'General case' 0 C--N 1.314 -0.957 0 CA-C-N 114.622 -1.172 . . . . 0.0 108.634 178.683 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.573 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.15 -46.46 83.95 Favored 'General case' 0 C--N 1.319 -0.751 0 CA-C-N 114.797 -1.092 . . . . 0.0 109.229 179.242 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.456 HD22 ' HB2' ' A' ' 26' ' ' ALA . 0.5 OUTLIER -63.58 -47.71 80.38 Favored 'General case' 0 C--N 1.318 -0.77 0 CA-C-N 114.965 -1.016 . . . . 0.0 108.891 178.663 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -59.45 -43.05 93.23 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.104 -0.953 . . . . 0.0 109.684 179.159 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.9 tp -60.99 -47.52 86.06 Favored 'General case' 0 C--N 1.326 -0.449 0 CA-C-N 115.621 -0.718 . . . . 0.0 109.608 179.557 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.608 ' O ' ' CB ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -63.55 -49.13 74.66 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 115.322 -0.854 . . . . 0.0 109.331 179.321 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.608 ' CB ' ' O ' ' A' ' 24' ' ' LYS . 0.0 OUTLIER 122.27 141.7 0.0 OUTLIER 'General case' 0 N--CA 1.469 0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.721 179.576 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.463 ' N ' ' HG2' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.795 0 CA-C-O 118.067 -0.968 . . . . 0.0 109.985 179.607 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.487 1.396 0 N-CA-C 109.428 -0.582 . . . . 0.0 109.428 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.74 118.98 22.75 Favored 'General case' 0 C--O 1.236 0.38 0 C-N-CA 120.713 -0.395 . . . . 0.0 110.122 179.76 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -163.12 94.99 0.84 Allowed 'General case' 0 C--N 1.33 -0.248 0 C-N-CA 121.141 -0.224 . . . . 0.0 110.869 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.421 ' O ' ' HB3' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -107.86 -75.76 0.63 Allowed 'General case' 0 C--N 1.328 -0.366 0 N-CA-C 109.177 -0.675 . . . . 0.0 109.177 179.315 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 40.0 tp -50.98 -51.33 53.8 Favored 'General case' 0 C--N 1.317 -0.816 0 N-CA-C 108.998 -0.741 . . . . 0.0 108.998 178.66 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.437 ' O ' ' N ' ' A' ' 11' ' ' HIS . . . -57.28 -40.8 78.49 Favored 'General case' 0 C--N 1.323 -0.554 0 CA-C-N 115.07 -0.968 . . . . 0.0 110.054 179.522 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.554 ' HA ' ' HA ' ' A' ' 11' ' ' HIS . 13.0 tp -57.23 -46.36 83.03 Favored 'General case' 0 C--N 1.327 -0.381 0 N-CA-C 108.654 -0.869 . . . . 0.0 108.654 179.157 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.24 -53.47 57.9 Favored 'General case' 0 C--N 1.315 -0.897 0 CA-C-N 115.263 -0.88 . . . . 0.0 109.016 178.516 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 4.2 mp -56.23 -74.35 0.05 OUTLIER 'General case' 0 C--N 1.318 -0.795 0 CA-C-N 114.421 -1.263 . . . . 0.0 111.475 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 10.1 t-160 -160.47 33.32 0.16 Allowed 'General case' 0 N--CA 1.469 0.484 0 N-CA-C 112.035 0.383 . . . . 0.0 112.035 -178.656 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.554 ' HA ' ' HA ' ' A' ' 7' ' ' LEU . 4.3 m170 69.25 -88.19 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 CA-C-N 116.441 -0.345 . . . . 0.0 111.283 179.501 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.836 ' HB2' ' HB2' ' A' ' 16' ' ' ALA . 58.3 mt -152.09 -50.93 0.11 Allowed 'General case' 0 C--N 1.326 -0.418 0 CA-C-O 121.674 0.75 . . . . 0.0 109.673 -179.565 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . 48.23 -109.21 0.29 Allowed 'General case' 0 C--N 1.318 -0.786 0 CA-C-N 114.701 -1.136 . . . . 0.0 110.637 -179.443 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.651 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -54.84 -22.91 16.05 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.723 -0.217 . . . . 0.0 111.104 -179.709 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 7.5 mt -93.2 -8.93 40.99 Favored 'General case' 0 C--N 1.316 -0.869 0 N-CA-C 109.395 -0.594 . . . . 0.0 109.395 179.332 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.836 ' HB2' ' HB2' ' A' ' 12' ' ' LEU . . . -92.16 -52.73 4.56 Favored 'General case' 0 C--N 1.321 -0.658 0 CA-C-N 115.427 -0.806 . . . . 0.0 112.315 -179.048 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.591 HD23 ' HA ' ' A' ' 14' ' ' HIS . 1.7 pp -32.07 -48.5 0.17 Allowed 'General case' 0 CA--C 1.512 -0.518 0 CA-C-O 121.269 0.557 . . . . 0.0 110.989 -177.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.651 ' NE2' ' O ' ' A' ' 14' ' ' HIS . 3.4 m-70 -59.49 -63.59 1.25 Allowed 'General case' 0 C--N 1.31 -1.13 0 CA-C-N 115.123 -0.944 . . . . 0.0 110.047 179.373 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.711 HD13 ' O ' ' A' ' 19' ' ' LEU . 3.3 tm? -60.03 -26.84 66.42 Favored 'General case' 0 C--N 1.321 -0.654 0 CA-C-N 114.205 -1.362 . . . . 0.0 109.402 -179.569 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.586 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -66.38 -58.24 5.71 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.015 -0.993 . . . . 0.0 109.806 179.372 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 24.9 tp -56.34 -45.51 80.36 Favored 'General case' 0 C--N 1.319 -0.755 0 CA-C-N 115.142 -0.936 . . . . 0.0 109.666 179.685 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.74 -30.23 60.87 Favored 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.13 -0.941 . . . . 0.0 111.452 -179.538 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -98.18 -44.69 6.49 Favored 'General case' 0 C--N 1.323 -0.544 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.863 -179.249 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.458 ' HD3' ' HB1' ' A' ' 20' ' ' ALA . 13.8 mtpp -63.36 -61.92 2.02 Favored 'General case' 0 C--N 1.317 -0.826 0 CA-C-N 115.552 -0.749 . . . . 0.0 110.479 -179.585 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.1 ttpp -98.59 -167.25 1.47 Allowed 'General case' 0 C--N 1.317 -0.837 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.514 -179.482 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.217 -0.628 0 CA-C-O 117.857 -1.068 . . . . 0.0 109.518 -179.77 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 4.5 tttm . . . . . 0 N--CA 1.485 1.31 0 N-CA-C 109.314 -0.625 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.428 ' O ' ' N ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER -119.27 -54.65 2.19 Favored 'General case' 0 C--N 1.33 -0.275 0 N-CA-C 109.869 -0.419 . . . . 0.0 109.869 179.607 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -69.13 49.27 0.08 Allowed 'General case' 0 C--N 1.326 -0.45 0 CA-C-O 121.025 0.441 . . . . 0.0 109.942 179.049 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 2' ' ' LYS . 7.4 tt -87.76 -70.32 0.64 Allowed 'General case' 0 C--N 1.325 -0.461 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.32 -179.532 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.638 ' H ' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -46.88 -45.62 20.56 Favored 'General case' 0 C--N 1.323 -0.554 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.047 -179.869 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -54.9 -43.45 73.25 Favored 'General case' 0 C--N 1.326 -0.424 0 CA-C-N 115.152 -0.931 . . . . 0.0 109.766 179.353 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.472 ' O ' ' N ' ' A' ' 11' ' ' HIS . 1.7 tt -55.36 -62.93 1.35 Allowed 'General case' 0 C--N 1.325 -0.49 0 CA-C-N 115.184 -0.916 . . . . 0.0 108.735 179.141 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.13 -53.8 38.38 Favored 'General case' 0 C--N 1.318 -0.768 0 CA-C-N 114.85 -1.068 . . . . 0.0 109.205 178.306 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.424 HD12 ' HA ' ' A' ' 9' ' ' LEU . 38.7 tp -41.69 -65.84 0.41 Allowed 'General case' 0 C--N 1.32 -0.675 0 CA-C-N 114.428 -1.26 . . . . 0.0 110.754 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.586 ' O ' ' N ' ' A' ' 12' ' ' LEU . 0.2 OUTLIER -159.2 42.96 0.23 Allowed 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 115.975 -0.557 . . . . 0.0 111.081 -179.86 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.472 ' N ' ' O ' ' A' ' 7' ' ' LEU . 0.7 OUTLIER 52.44 -78.06 0.01 OUTLIER 'General case' 0 N--CA 1.467 0.408 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.854 179.513 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.586 ' N ' ' O ' ' A' ' 10' ' ' HIS . 1.7 mt -78.64 -30.55 46.47 Favored 'General case' 0 C--N 1.322 -0.616 0 N-CA-C 108.376 -0.972 . . . . 0.0 108.376 178.396 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.551 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . 61.99 -43.77 0.16 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 114.601 -1.181 . . . . 0.0 111.862 179.477 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.55 ' N ' ' O ' ' A' ' 12' ' ' LEU . 0.0 OUTLIER 77.27 -30.88 0.17 Allowed 'General case' 0 C--N 1.323 -0.551 0 N-CA-C 108.464 -0.939 . . . . 0.0 108.464 -177.844 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.551 ' H ' ' C ' ' A' ' 13' ' ' ALA . 11.4 mt -77.32 -7.84 56.68 Favored 'General case' 0 C--N 1.318 -0.803 0 N-CA-C 107.138 -1.43 . . . . 0.0 107.138 176.186 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.531 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -87.12 -46.3 9.9 Favored 'General case' 0 C--N 1.322 -0.606 0 CA-C-N 114.265 -1.334 . . . . 0.0 110.909 -179.556 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.628 ' C ' HD12 ' A' ' 17' ' ' LEU . 1.3 pp -36.34 -44.43 0.42 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 121.61 0.719 . . . . 0.0 110.005 -179.358 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.516 ' CD2' ' HG ' ' A' ' 17' ' ' LEU . 17.0 m-70 -61.03 -62.79 1.6 Allowed 'General case' 0 C--N 1.314 -0.978 0 CA-C-N 114.684 -1.144 . . . . 0.0 109.884 178.923 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.45 -30.28 64.9 Favored 'General case' 0 C--N 1.32 -0.708 0 CA-C-N 114.301 -1.318 . . . . 0.0 109.218 179.668 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.531 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.67 -62.16 1.75 Allowed 'General case' 0 C--N 1.319 -0.749 0 CA-C-N 114.969 -1.014 . . . . 0.0 109.975 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.8 mp -50.82 -52.54 40.22 Favored 'General case' 0 C--N 1.318 -0.787 0 CA-C-N 115.508 -0.769 . . . . 0.0 111.037 179.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -49.86 -41.49 45.52 Favored 'General case' 0 C--N 1.32 -0.701 0 CA-C-N 115.227 -0.897 . . . . 0.0 111.718 -178.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 10.1 mp -90.83 -46.17 8.37 Favored 'General case' 0 C--N 1.317 -0.833 0 CA-C-O 121.182 0.515 . . . . 0.0 111.204 -178.561 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.81 -47.89 83.06 Favored 'General case' 0 C--N 1.317 -0.808 0 CA-C-N 115.558 -0.746 . . . . 0.0 111.409 -178.796 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 9.5 tmtm? -54.0 131.65 40.9 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-O 121.216 0.531 . . . . 0.0 110.766 -179.031 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.774 0 CA-C-O 117.587 -1.197 . . . . 0.0 108.891 179.105 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.487 1.396 0 N-CA-C 108.528 -0.915 . . . . 0.0 108.528 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.6 mmtm -108.08 -43.51 4.39 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.393 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . 53.7 34.16 18.29 Favored 'General case' 0 N--CA 1.466 0.333 0 N-CA-C 109.229 -0.656 . . . . 0.0 109.229 -179.142 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 3.9 mt -53.3 -63.72 1.05 Allowed 'General case' 0 CA--C 1.51 -0.581 0 CA-C-N 115.144 -0.934 . . . . 0.0 110.146 -179.866 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.903 ' H ' HD22 ' A' ' 5' ' ' LEU . 0.3 OUTLIER -46.72 -44.86 19.18 Favored 'General case' 0 C--N 1.315 -0.903 0 CA-C-N 114.523 -1.217 . . . . 0.0 109.593 -179.805 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -64.4 -46.89 81.3 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 115.103 -0.953 . . . . 0.0 109.612 179.394 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.535 HD21 ' HA ' ' A' ' 12' ' ' LEU . 8.0 tt -59.75 -59.9 4.7 Favored 'General case' 0 C--N 1.322 -0.601 0 CA-C-N 115.429 -0.805 . . . . 0.0 109.045 179.095 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.529 ' N ' HD23 ' A' ' 7' ' ' LEU . . . -45.0 -50.69 10.51 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 114.863 -1.062 . . . . 0.0 109.317 178.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.604 ' C ' HD23 ' A' ' 9' ' ' LEU . 7.7 tt -57.02 -57.88 10.63 Favored 'General case' 0 C--N 1.312 -1.061 0 CA-C-N 114.21 -1.359 . . . . 0.0 109.238 179.174 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.547 ' N ' HD23 ' A' ' 9' ' ' LEU . 44.7 t60 -53.05 -48.67 67.46 Favored 'General case' 0 C--N 1.32 -0.689 0 CA-C-N 114.981 -1.009 . . . . 0.0 110.3 179.562 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.621 ' CE1' HD12 ' A' ' 15' ' ' LEU . 0.5 OUTLIER -177.6 -129.07 0.01 OUTLIER 'General case' 0 C--N 1.322 -0.593 0 CA-C-N 115.417 -0.81 . . . . 0.0 109.52 179.605 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.535 ' HA ' HD21 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -167.34 -77.17 0.02 OUTLIER 'General case' 0 C--N 1.331 -0.223 0 C-N-CA 120.088 -0.645 . . . . 0.0 111.594 179.899 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.504 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . -72.77 -171.84 0.91 Allowed 'General case' 0 C--N 1.316 -0.854 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.715 -178.309 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.705 ' H ' HD21 ' A' ' 17' ' ' LEU . 29.6 m170 71.26 -44.4 0.59 Allowed 'General case' 0 CA--C 1.501 -0.911 0 CA-C-N 114.836 -1.075 . . . . 0.0 110.379 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.621 HD12 ' CE1' ' A' ' 11' ' ' HIS . 5.4 mt -105.31 -5.08 20.83 Favored 'General case' 0 C--N 1.302 -1.47 0 CA-C-N 114.367 -1.288 . . . . 0.0 110.311 -179.352 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.607 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -93.02 -61.34 1.6 Allowed 'General case' 0 C--N 1.313 -1.013 0 CA-C-N 115.272 -0.876 . . . . 0.0 112.166 -179.017 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.705 HD21 ' H ' ' A' ' 14' ' ' HIS . 0.1 OUTLIER -39.42 -64.38 0.47 Allowed 'General case' 0 C--N 1.317 -0.816 0 CA-C-O 121.843 0.83 . . . . 0.0 111.966 -178.218 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.634 ' CG ' ' N ' ' A' ' 19' ' ' LEU . 4.6 p80 -54.04 -45.73 71.72 Favored 'General case' 0 C--N 1.304 -1.411 0 CA-C-N 114.176 -1.375 . . . . 0.0 111.092 -178.572 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.634 ' N ' ' CG ' ' A' ' 18' ' ' HIS . 35.0 tp -70.27 -30.66 67.74 Favored 'General case' 0 C--N 1.316 -0.887 0 CA-C-N 114.979 -1.01 . . . . 0.0 108.837 179.873 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.607 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -58.18 -55.84 29.76 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-N 114.957 -1.02 . . . . 0.0 109.097 179.822 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 22.7 mt -56.36 -52.96 62.63 Favored 'General case' 0 C--N 1.321 -0.657 0 N-CA-C 109.037 -0.727 . . . . 0.0 109.037 178.579 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.46 -49.56 72.16 Favored 'General case' 0 C--N 1.322 -0.611 0 CA-C-N 115.001 -1.0 . . . . 0.0 110.674 -179.827 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.4 tt -67.22 -49.32 64.96 Favored 'General case' 0 C--N 1.321 -0.657 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.292 -179.751 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.0 ttpp -57.36 -49.08 77.3 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-N 115.906 -0.588 . . . . 0.0 109.585 179.681 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.537 ' HZ2' ' C ' ' A' ' 25' ' ' LYS . 0.3 OUTLIER -66.78 -52.69 41.09 Favored 'General case' 0 C--N 1.319 -0.73 0 CA-C-N 115.344 -0.844 . . . . 0.0 109.42 179.431 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.418 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.219 -0.551 0 CA-C-O 118.668 -0.682 . . . . 0.0 110.636 179.709 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.481 ' O ' ' N ' ' A' ' 3' ' ' ALA . 1.2 mttm . . . . . 0 N--CA 1.487 1.412 0 N-CA-C 108.487 -0.931 . . . . 0.0 108.487 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.499 ' O ' ' N ' ' A' ' 4' ' ' LEU . 1.5 mmtp 65.21 -53.47 0.34 Allowed 'General case' 0 N--CA 1.464 0.231 0 CA-C-N 116.583 -0.28 . . . . 0.0 110.694 -179.917 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.481 ' N ' ' O ' ' A' ' 1' ' ' LYS . . . -66.37 52.0 0.04 OUTLIER 'General case' 0 C--O 1.233 0.191 0 CA-C-O 120.935 0.397 . . . . 0.0 110.69 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.499 ' N ' ' O ' ' A' ' 2' ' ' LYS . 6.4 mt -148.21 -84.67 0.1 Allowed 'General case' 0 C--N 1.327 -0.38 0 N-CA-C 109.005 -0.739 . . . . 0.0 109.005 179.564 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.639 ' H ' HD23 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -49.64 -48.78 49.04 Favored 'General case' 0 C--N 1.322 -0.615 0 CA-C-O 121.453 0.644 . . . . 0.0 109.454 178.891 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.83 -38.86 73.21 Favored 'General case' 0 C--N 1.323 -0.571 0 CA-C-N 115.171 -0.922 . . . . 0.0 109.796 179.392 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 11.2 tp -70.3 -41.24 73.6 Favored 'General case' 0 C--N 1.322 -0.596 0 N-CA-C 109.207 -0.664 . . . . 0.0 109.207 179.052 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.51 -61.75 1.92 Allowed 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 115.08 -0.964 . . . . 0.0 110.448 179.545 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.601 ' O ' ' CB ' ' A' ' 10' ' ' HIS . 5.7 tp -63.75 -34.85 78.81 Favored 'General case' 0 C--N 1.318 -0.775 0 CA-C-N 115.181 -0.918 . . . . 0.0 109.732 179.903 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.601 ' CB ' ' O ' ' A' ' 9' ' ' LEU . 13.1 t-160 109.43 113.0 0.0 OUTLIER 'General case' 0 N--CA 1.468 0.455 0 O-C-N 124.409 1.068 . . . . 0.0 109.808 -179.563 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.58 47.8 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.697 -0.683 . . . . 0.0 110.132 179.901 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.476 ' H ' ' C ' ' A' ' 10' ' ' HIS . 1.3 tp -95.69 -36.75 11.09 Favored 'General case' 0 C--N 1.322 -0.605 0 CA-C-N 115.437 -0.801 . . . . 0.0 109.513 179.761 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -84.71 -173.8 4.92 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.12 -0.946 . . . . 0.0 111.098 -179.85 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.44 ' C ' ' N ' ' A' ' 16' ' ' ALA . 32.8 m170 -43.72 -34.66 1.58 Allowed 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.339 -0.846 . . . . 0.0 112.121 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.0 mt -52.93 -15.75 0.85 Allowed 'General case' 0 C--N 1.316 -0.851 0 CA-C-O 121.566 0.698 . . . . 0.0 109.606 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.44 ' N ' ' C ' ' A' ' 14' ' ' HIS . . . -67.92 -64.1 0.93 Allowed 'General case' 0 N--CA 1.437 -1.078 0 CA-C-N 114.634 -1.166 . . . . 0.0 112.105 -179.264 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.518 ' HG ' ' H ' ' A' ' 18' ' ' HIS . 3.0 pp -39.5 -47.4 1.86 Allowed 'General case' 0 CA--C 1.511 -0.539 0 CA-C-N 115.893 -0.594 . . . . 0.0 111.036 -178.291 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.518 ' H ' ' HG ' ' A' ' 17' ' ' LEU . 15.6 m-70 -58.41 -59.19 5.74 Favored 'General case' 0 C--N 1.314 -0.971 0 CA-C-O 121.871 0.843 . . . . 0.0 109.303 179.161 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -55.23 -29.51 58.15 Favored 'General case' 0 C--N 1.318 -0.789 0 CA-C-N 114.072 -1.422 . . . . 0.0 109.282 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.439 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -69.52 -62.15 1.5 Allowed 'General case' 0 C--N 1.32 -0.714 0 CA-C-N 115.261 -0.882 . . . . 0.0 109.942 179.735 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.6 mp -60.08 -48.14 82.98 Favored 'General case' 0 C--N 1.319 -0.761 0 CA-C-N 115.637 -0.71 . . . . 0.0 109.834 179.623 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.52 -37.23 70.16 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 115.053 -0.976 . . . . 0.0 110.94 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 46.9 tp -58.09 -49.4 77.07 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 109.332 -0.618 . . . . 0.0 109.332 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.534 ' C ' ' HG3' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.38 -61.39 2.26 Favored 'General case' 0 C--N 1.323 -0.548 0 N-CA-C 108.354 -0.98 . . . . 0.0 108.354 178.152 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.618 ' CD ' ' H ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -165.06 -83.87 0.02 OUTLIER 'General case' 0 C--N 1.322 -0.615 0 CA-C-N 114.476 -1.238 . . . . 0.0 109.607 179.43 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.618 ' H ' ' CD ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.787 0 CA-C-O 118.187 -0.911 . . . . 0.0 109.35 179.645 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.483 1.201 0 N-CA-C 109.655 -0.498 . . . . 0.0 109.655 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.453 ' O ' ' N ' ' A' ' 4' ' ' LEU . 0.2 OUTLIER 48.75 -98.09 0.05 OUTLIER 'General case' 0 C--N 1.327 -0.392 0 N-CA-C 112.642 0.608 . . . . 0.0 112.642 178.925 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -50.4 80.99 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.213 0 N-CA-C 113.208 0.818 . . . . 0.0 113.208 -177.752 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.491 ' O ' ' HB3' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -152.75 -90.41 0.05 Allowed 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.385 -0.969 . . . . 0.0 108.385 177.872 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 10.9 mp -57.57 -60.76 3.18 Favored 'General case' 0 C--N 1.314 -0.938 0 CA-C-O 121.901 0.858 . . . . 0.0 108.841 178.461 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.46 -29.19 58.24 Favored 'General case' 0 C--N 1.317 -0.808 0 CA-C-N 114.137 -1.392 . . . . 0.0 110.361 179.287 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.491 ' HB3' ' O ' ' A' ' 4' ' ' LEU . 27.9 tp -63.48 -58.14 7.98 Favored 'General case' 0 CA--C 1.513 -0.478 0 N-CA-C 108.963 -0.755 . . . . 0.0 108.963 179.657 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -53.74 -53.09 57.04 Favored 'General case' 0 C--N 1.319 -0.736 0 CA-C-N 115.229 -0.896 . . . . 0.0 108.89 178.695 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.459 ' O ' ' N ' ' A' ' 12' ' ' LEU . 2.0 tm? -53.58 -46.3 70.27 Favored 'General case' 0 C--N 1.318 -0.766 0 CA-C-N 114.401 -1.272 . . . . 0.0 110.266 179.644 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -45.27 -35.87 3.67 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 115.98 -0.554 . . . . 0.0 110.822 -179.382 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.641 ' C ' ' H ' ' A' ' 13' ' ' ALA . 65.6 m-70 -70.18 -27.75 64.76 Favored 'General case' 0 C--N 1.325 -0.464 0 CA-C-N 116.002 -0.545 . . . . 0.0 110.722 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.499 ' O ' ' C ' ' A' ' 13' ' ' ALA . 47.5 tp 70.97 -32.08 0.24 Allowed 'General case' 0 N--CA 1.471 0.617 0 CA-C-O 121.26 0.552 . . . . 0.0 109.626 -178.536 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.641 ' H ' ' C ' ' A' ' 11' ' ' HIS . . . 5.35 -102.73 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.557 0 CA-C-N 114.319 -1.31 . . . . 0.0 112.768 179.784 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.486 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.5 OUTLIER 71.39 -29.59 0.2 Allowed 'General case' 0 CA--C 1.512 -0.517 0 N-CA-C 109.499 -0.556 . . . . 0.0 109.499 -178.186 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.612 ' H ' ' C ' ' A' ' 13' ' ' ALA . 7.7 tp -79.46 -28.35 41.57 Favored 'General case' 0 C--N 1.32 -0.702 0 N-CA-C 107.764 -1.199 . . . . 0.0 107.764 178.023 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.519 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -56.18 -58.51 7.64 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 114.238 -1.347 . . . . 0.0 109.995 179.938 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.479 ' C ' ' O ' ' A' ' 16' ' ' ALA . 0.3 OUTLIER -32.63 -47.76 0.17 Allowed 'General case' 0 C--N 1.322 -0.593 0 CA-C-O 121.739 0.78 . . . . 0.0 109.374 179.814 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.499 ' CD2' ' H ' ' A' ' 18' ' ' HIS . 10.5 m-70 -73.21 -57.32 4.1 Favored 'General case' 0 C--N 1.315 -0.912 0 CA-C-N 114.643 -1.162 . . . . 0.0 110.541 179.572 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.1 tp -50.71 -31.99 18.15 Favored 'General case' 0 C--N 1.317 -0.848 0 CA-C-N 114.798 -1.092 . . . . 0.0 109.283 -179.712 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.519 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.91 -57.39 4.01 Favored 'General case' 0 C--N 1.316 -0.852 0 CA-C-N 114.981 -1.009 . . . . 0.0 109.524 179.543 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 23.6 tp -56.74 -46.01 81.62 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-N 115.355 -0.839 . . . . 0.0 109.185 179.032 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.56 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . -56.05 -33.91 65.42 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.167 -0.924 . . . . 0.0 109.957 179.556 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 8.6 mt -80.88 -52.75 7.12 Favored 'General case' 0 C--N 1.315 -0.913 0 CA-C-O 121.677 0.751 . . . . 0.0 109.722 179.184 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.533 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 1.1 tmtm? -60.79 -47.41 86.47 Favored 'General case' 0 C--N 1.317 -0.823 0 CA-C-N 114.377 -1.283 . . . . 0.0 112.247 -178.85 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.616 ' CG ' ' H ' ' A' ' 26' ' ' ALA . 2.0 pttp -25.78 -78.79 0.01 OUTLIER 'General case' 0 N--CA 1.47 0.553 0 N-CA-C 112.028 0.381 . . . . 0.0 112.028 -177.416 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.616 ' H ' ' CG ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.217 -0.657 0 CA-C-O 117.87 -1.062 . . . . 0.0 109.227 -179.91 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.488 1.437 0 N-CA-C 108.772 -0.825 . . . . 0.0 108.772 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.0 mttm -132.72 139.92 47.85 Favored 'General case' 0 C--N 1.326 -0.442 0 N-CA-C 109.244 -0.65 . . . . 0.0 109.244 179.392 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.565 ' HB1' ' HB3' ' A' ' 6' ' ' ALA . . . -71.43 54.24 0.21 Allowed 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 109.495 -0.557 . . . . 0.0 109.495 179.437 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.1 mt -62.85 -67.35 0.43 Allowed 'General case' 0 CA--C 1.513 -0.457 0 CA-C-N 115.608 -0.724 . . . . 0.0 110.073 -179.549 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.431 ' HA ' HD22 ' A' ' 5' ' ' LEU . 1.0 OUTLIER -43.32 -53.35 5.3 Favored 'General case' 0 C--N 1.317 -0.83 0 CA-C-N 114.641 -1.163 . . . . 0.0 108.862 179.335 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.565 ' HB3' ' HB1' ' A' ' 3' ' ' ALA . . . -54.14 -51.14 65.22 Favored 'General case' 0 C--N 1.313 -0.98 0 CA-C-N 113.886 -1.506 . . . . 0.0 109.807 179.072 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.497 HD11 ' NE2' ' A' ' 11' ' ' HIS . 12.5 tp -57.33 -51.83 67.82 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-N 115.411 -0.813 . . . . 0.0 109.617 179.452 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -50.92 -56.68 11.15 Favored 'General case' 0 C--N 1.325 -0.486 0 CA-C-N 115.247 -0.888 . . . . 0.0 109.504 179.686 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.2 mp -60.8 -61.77 2.35 Favored 'General case' 0 C--N 1.315 -0.917 0 CA-C-N 114.621 -1.172 . . . . 0.0 110.098 179.516 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 62.9 t60 -33.0 -41.2 0.06 Allowed 'General case' 0 C--N 1.32 -0.685 0 CA-C-N 114.351 -1.295 . . . . 0.0 112.244 -179.205 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.497 ' NE2' HD11 ' A' ' 7' ' ' LEU . 40.3 m-70 -54.44 111.21 0.74 Allowed 'General case' 0 C--N 1.319 -0.72 0 C-N-CA 120.688 -0.405 . . . . 0.0 110.348 -179.343 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.587 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 2.9 mt -52.53 -46.28 66.66 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.609 -179.583 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.587 ' HB3' ' O ' ' A' ' 12' ' ' LEU . . . 85.86 -102.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 114.904 -1.044 . . . . 0.0 110.462 -179.419 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 91.1 m-70 -140.42 -67.09 0.43 Allowed 'General case' 0 N--CA 1.465 0.292 0 C-N-CA 120.542 -0.463 . . . . 0.0 112.126 -179.248 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 83.6 mt -51.49 -30.21 19.24 Favored 'General case' 0 CA--C 1.508 -0.655 0 CA-C-O 121.829 0.823 . . . . 0.0 109.654 -179.115 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.469 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -55.08 -55.18 33.96 Favored 'General case' 0 C--N 1.312 -1.044 0 CA-C-N 114.261 -1.336 . . . . 0.0 110.622 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . . . . . . . . . 12.4 tp -40.72 -53.62 2.77 Favored 'General case' 0 C--N 1.32 -0.677 0 CA-C-N 115.152 -0.931 . . . . 0.0 110.013 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.576 ' CD2' ' H ' ' A' ' 18' ' ' HIS . 19.9 m-70 -61.6 -51.47 68.4 Favored 'General case' 0 C--N 1.313 -1.017 0 CA-C-N 114.636 -1.165 . . . . 0.0 109.663 179.778 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.41 ' O ' HD12 ' A' ' 19' ' ' LEU . 0.3 OUTLIER -53.78 -33.91 57.38 Favored 'General case' 0 C--N 1.315 -0.911 0 CA-C-N 113.709 -1.587 . . . . 0.0 108.872 179.81 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.469 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -72.83 -48.28 39.16 Favored 'General case' 0 C--N 1.32 -0.709 0 CA-C-N 114.643 -1.162 . . . . 0.0 109.527 179.395 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.5 mp -55.26 -57.02 13.53 Favored 'General case' 0 C--N 1.318 -0.774 0 CA-C-N 115.139 -0.937 . . . . 0.0 109.324 178.865 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -53.83 -40.52 66.49 Favored 'General case' 0 C--N 1.321 -0.636 0 CA-C-N 115.417 -0.811 . . . . 0.0 110.027 179.76 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 55.3 tp -64.75 -55.12 21.82 Favored 'General case' 0 C--N 1.322 -0.602 0 CA-C-N 115.538 -0.756 . . . . 0.0 109.787 179.643 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 25' ' ' LYS . 16.6 mtpp -60.51 -45.66 92.99 Favored 'General case' 0 C--N 1.321 -0.669 0 CA-C-N 115.514 -0.766 . . . . 0.0 110.383 179.775 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -31.68 -86.4 0.0 OUTLIER 'General case' 0 N--CA 1.468 0.427 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.75 -179.177 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.768 0 CA-C-O 118.401 -0.809 . . . . 0.0 110.295 -179.672 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.8 mtmp? . . . . . 0 N--CA 1.489 1.475 0 N-CA-C 108.367 -0.975 . . . . 0.0 108.367 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.403 ' C ' ' H ' ' A' ' 4' ' ' LEU . 39.7 mmtm -101.89 141.85 34.09 Favored 'General case' 0 C--N 1.33 -0.272 0 N-CA-C 109.746 -0.465 . . . . 0.0 109.746 179.17 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -68.56 44.71 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.956 -179.266 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.403 ' H ' ' C ' ' A' ' 2' ' ' LYS . 10.8 mt -63.07 -62.82 1.45 Allowed 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.375 0.607 . . . . 0.0 109.873 179.67 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -45.39 -47.83 13.55 Favored 'General case' 0 C--N 1.319 -0.727 0 CA-C-N 114.918 -1.037 . . . . 0.0 109.479 179.326 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -66.01 -44.42 84.82 Favored 'General case' 0 C--N 1.322 -0.588 0 CA-C-N 114.739 -1.119 . . . . 0.0 109.994 179.204 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.544 ' HA ' ' HB2' ' A' ' 11' ' ' HIS . 30.8 tp -53.04 -49.63 65.93 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-O 121.668 0.747 . . . . 0.0 109.228 179.253 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.69 -55.13 19.05 Favored 'General case' 0 C--N 1.318 -0.791 0 CA-C-N 114.629 -1.169 . . . . 0.0 110.353 179.556 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.635 HD22 ' CE1' ' A' ' 10' ' ' HIS . 0.4 OUTLIER -35.82 -76.64 0.02 OUTLIER 'General case' 0 C--N 1.318 -0.799 0 CA-C-N 114.808 -1.087 . . . . 0.0 112.169 -179.148 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.635 ' CE1' HD22 ' A' ' 9' ' ' LEU . 0.0 OUTLIER -127.8 -61.71 1.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 112.176 0.435 . . . . 0.0 112.176 -178.665 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.544 ' HB2' ' HA ' ' A' ' 7' ' ' LEU . 16.2 m-70 -5.11 106.88 0.01 OUTLIER 'General case' 0 N--CA 1.47 0.559 0 O-C-N 124.213 0.946 . . . . 0.0 112.558 -178.397 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.475 ' H ' ' HB3' ' A' ' 16' ' ' ALA . 0.1 OUTLIER -157.25 -61.53 0.09 Allowed 'General case' 0 C--N 1.324 -0.521 0 CA-C-N 115.38 -0.827 . . . . 0.0 108.778 179.311 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.06 -155.59 0.51 Allowed 'General case' 0 C--N 1.32 -0.697 0 CA-C-N 115.332 -0.849 . . . . 0.0 110.159 178.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.86 ' HA ' HD23 ' A' ' 17' ' ' LEU . 2.4 m-70 -52.23 -29.5 23.08 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.93 0.395 . . . . 0.0 110.593 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.601 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 32.3 mt -74.28 -7.86 54.22 Favored 'General case' 0 C--N 1.322 -0.616 0 CA-C-N 115.525 -0.761 . . . . 0.0 110.156 -179.764 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.475 ' HB3' ' H ' ' A' ' 12' ' ' LEU . . . -112.47 -44.93 3.3 Favored 'General case' 0 C--N 1.32 -0.715 0 CA-C-N 115.763 -0.653 . . . . 0.0 111.811 -178.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.86 HD23 ' HA ' ' A' ' 14' ' ' HIS . 1.7 pp -42.9 -48.04 5.75 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-O 121.514 0.673 . . . . 0.0 111.474 -178.582 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.73 ' CD2' ' H ' ' A' ' 19' ' ' LEU . 2.5 p80 -65.18 -47.55 76.58 Favored 'General case' 0 C--N 1.309 -1.189 0 CA-C-N 115.083 -0.962 . . . . 0.0 109.955 -179.791 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.73 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 2.2 tp -56.33 -36.07 68.31 Favored 'General case' 0 C--N 1.315 -0.894 0 N-CA-C 107.543 -1.28 . . . . 0.0 107.543 177.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.619 ' HB3' ' O ' ' A' ' 17' ' ' LEU . . . -62.25 -50.09 73.1 Favored 'General case' 0 C--N 1.315 -0.916 0 CA-C-N 113.607 -1.633 . . . . 0.0 108.287 178.726 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.417 ' O ' ' N ' ' A' ' 25' ' ' LYS . 5.2 tt -59.98 -49.71 76.62 Favored 'General case' 0 C--N 1.321 -0.64 0 N-CA-C 108.181 -1.044 . . . . 0.0 108.181 178.109 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -51.87 -40.17 60.18 Favored 'General case' 0 C--N 1.324 -0.505 0 CA-C-N 115.169 -0.923 . . . . 0.0 109.593 178.827 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.538 HD13 ' NE2' ' A' ' 10' ' ' HIS . 12.1 tp -50.48 -51.0 51.04 Favored 'General case' 0 C--N 1.327 -0.404 0 N-CA-C 108.949 -0.76 . . . . 0.0 108.949 178.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.539 ' N ' ' HE2' ' A' ' 24' ' ' LYS . 1.0 OUTLIER -74.3 -33.67 63.28 Favored 'General case' 0 C--N 1.322 -0.62 0 CA-C-N 115.092 -0.958 . . . . 0.0 108.478 178.596 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.417 ' N ' ' O ' ' A' ' 21' ' ' LEU . 7.1 ttpp 72.94 163.05 0.27 Allowed 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 114.334 -1.303 . . . . 0.0 111.776 179.249 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.217 -0.613 0 CA-C-N 115.178 -0.919 . . . . 0.0 109.355 179.585 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 1.9 pttp . . . . . 0 N--CA 1.486 1.369 0 N-CA-C 108.802 -0.814 . . . . 0.0 108.802 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.3 mmtp 50.47 23.72 1.37 Allowed 'General case' 0 N--CA 1.466 0.335 0 CA-C-O 120.899 0.381 . . . . 0.0 110.091 -179.639 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -120.88 50.4 1.35 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.8 -179.413 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.8 mp -114.21 -88.83 0.55 Allowed 'General case' 0 C--N 1.329 -0.293 0 N-CA-C 108.529 -0.915 . . . . 0.0 108.529 178.714 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.871 ' H ' HD22 ' A' ' 5' ' ' LEU . 0.9 OUTLIER -62.13 -45.57 92.88 Favored 'General case' 0 C--N 1.322 -0.6 0 N-CA-C 108.174 -1.047 . . . . 0.0 108.174 178.204 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -34.07 64.51 Favored 'General case' 0 C--N 1.323 -0.575 0 CA-C-N 114.537 -1.21 . . . . 0.0 109.607 178.878 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.574 HD22 ' NE2' ' A' ' 11' ' ' HIS . 0.4 OUTLIER -63.32 -60.2 3.7 Favored 'General case' 0 C--N 1.326 -0.43 0 N-CA-C 108.255 -1.017 . . . . 0.0 108.255 178.942 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -48.33 -53.07 18.77 Favored 'General case' 0 C--N 1.318 -0.776 0 CA-C-N 114.737 -1.12 . . . . 0.0 108.492 177.892 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -47.82 -50.65 25.44 Favored 'General case' 0 C--N 1.319 -0.753 0 CA-C-N 114.137 -1.392 . . . . 0.0 110.408 179.114 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.478 ' HB3' ' O ' ' A' ' 7' ' ' LEU . 4.2 t60 -44.97 -59.76 2.41 Favored 'General case' 0 C--N 1.326 -0.446 0 CA-C-N 115.405 -0.816 . . . . 0.0 110.641 -179.51 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.574 ' NE2' HD22 ' A' ' 7' ' ' LEU . 2.7 m-70 -81.41 -178.81 7.1 Favored 'General case' 0 C--N 1.323 -0.555 0 N-CA-C 109.752 -0.462 . . . . 0.0 109.752 179.701 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.604 ' H ' HD12 ' A' ' 12' ' ' LEU . 2.8 mp -67.12 -48.61 67.58 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 108.401 -0.962 . . . . 0.0 108.401 178.146 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.652 ' C ' ' H ' ' A' ' 15' ' ' LEU . . . 59.03 174.11 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 114.639 -1.164 . . . . 0.0 111.468 178.647 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.754 ' HA ' HD23 ' A' ' 17' ' ' LEU . 23.0 m-70 67.91 -32.66 0.21 Allowed 'General case' 0 CA--C 1.513 -0.447 0 CA-C-N 115.176 -0.92 . . . . 0.0 110.162 -179.106 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.652 ' H ' ' C ' ' A' ' 13' ' ' ALA . 0.3 OUTLIER -80.31 -10.34 59.75 Favored 'General case' 0 C--N 1.31 -1.118 0 CA-C-N 114.823 -1.081 . . . . 0.0 110.366 179.934 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.559 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -105.79 -47.8 3.79 Favored 'General case' 0 C--N 1.32 -0.678 0 N-CA-C 112.596 0.591 . . . . 0.0 112.596 -178.597 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.754 HD23 ' HA ' ' A' ' 14' ' ' HIS . 3.5 pp -37.11 -49.44 0.88 Allowed 'General case' 0 C--N 1.323 -0.546 0 CA-C-O 121.501 0.667 . . . . 0.0 111.892 -177.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.698 ' N ' HD12 ' A' ' 17' ' ' LEU . 6.1 p80 -71.96 -48.04 48.0 Favored 'General case' 0 C--N 1.307 -1.269 0 CA-C-N 114.914 -1.039 . . . . 0.0 109.729 -179.712 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.668 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 2.1 tt -56.98 -31.36 64.97 Favored 'General case' 0 C--N 1.313 -0.989 0 CA-C-N 114.322 -1.308 . . . . 0.0 108.42 179.083 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.559 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -62.68 -44.67 95.65 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 114.844 -1.071 . . . . 0.0 108.718 178.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.443 ' O ' ' N ' ' A' ' 25' ' ' LYS . 5.7 mp -67.45 -47.39 70.29 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 115.189 -0.914 . . . . 0.0 108.634 178.229 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.84 -42.77 85.09 Favored 'General case' 0 C--N 1.323 -0.55 0 CA-C-N 115.273 -0.876 . . . . 0.0 110.371 179.407 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.483 HD23 ' CD2' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -54.94 -51.38 66.3 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-N 115.875 -0.602 . . . . 0.0 109.818 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 35.6 mtmt -72.97 -32.89 65.5 Favored 'General case' 0 C--N 1.322 -0.61 0 CA-C-N 115.66 -0.7 . . . . 0.0 109.832 179.345 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.443 ' N ' ' O ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER 63.24 65.19 0.79 Allowed 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 115.353 -0.839 . . . . 0.0 109.694 -179.019 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.746 0 CA-C-N 114.642 -1.163 . . . . 0.0 110.326 179.893 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 16.5 tttm . . . . . 0 N--CA 1.486 1.334 0 N-CA-C 108.945 -0.761 . . . . 0.0 108.945 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.8 mmtm -130.45 68.45 1.46 Allowed 'General case' 0 C--O 1.235 0.293 0 N-CA-C 109.538 -0.541 . . . . 0.0 109.538 179.514 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -68.74 88.57 0.37 Allowed 'General case' 0 C--N 1.327 -0.409 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.025 -179.83 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 22.2 mt -103.46 -84.92 0.46 Allowed 'General case' 0 C--N 1.327 -0.393 0 N-CA-C 109.079 -0.711 . . . . 0.0 109.079 179.717 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 18.5 tp -50.97 -42.77 60.22 Favored 'General case' 0 C--N 1.323 -0.575 0 N-CA-C 108.675 -0.861 . . . . 0.0 108.675 178.54 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.568 ' O ' ' N ' ' A' ' 10' ' ' HIS . . . -54.27 -48.57 71.07 Favored 'General case' 0 C--N 1.325 -0.484 0 CA-C-N 114.773 -1.103 . . . . 0.0 110.136 179.161 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.637 ' C ' HD13 ' A' ' 7' ' ' LEU . 3.3 tm? -51.19 -43.53 61.36 Favored 'General case' 0 C--N 1.323 -0.579 0 CA-C-O 121.676 0.75 . . . . 0.0 109.995 179.726 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.74 -55.47 7.59 Favored 'General case' 0 C--N 1.32 -0.712 0 CA-C-N 114.752 -1.113 . . . . 0.0 111.068 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 40.5 tp -65.83 -48.76 70.58 Favored 'General case' 0 C--N 1.318 -0.795 0 CA-C-N 114.964 -1.016 . . . . 0.0 111.387 -178.937 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.648 ' CG ' ' H ' ' A' ' 11' ' ' HIS . 35.5 t60 -71.7 -170.56 0.56 Allowed 'General case' 0 C--N 1.319 -0.732 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.602 -179.469 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.648 ' H ' ' CG ' ' A' ' 10' ' ' HIS . 70.4 m-70 60.12 28.44 18.0 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.128 -179.64 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 8.6 mt -81.2 -76.03 0.26 Allowed 'General case' 0 CA--C 1.514 -0.432 0 N-CA-C 109.012 -0.736 . . . . 0.0 109.012 178.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -148.16 137.62 22.21 Favored 'General case' 0 C--N 1.319 -0.755 0 CA-C-N 115.569 -0.741 . . . . 0.0 110.841 179.075 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.444 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.0 OUTLIER 162.75 -69.37 0.0 OUTLIER 'General case' 0 C--N 1.321 -0.674 0 N-CA-C 108.108 -1.071 . . . . 0.0 108.108 179.594 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 8.4 mp -71.2 -25.05 62.34 Favored 'General case' 0 C--N 1.318 -0.767 0 N-CA-C 108.26 -1.015 . . . . 0.0 108.26 177.409 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.606 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -81.58 -34.15 31.18 Favored 'General case' 0 C--N 1.324 -0.538 0 CA-C-N 114.749 -1.114 . . . . 0.0 109.713 179.035 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.634 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -40.87 -45.96 2.63 Favored 'General case' 0 CA--C 1.517 -0.316 0 CA-C-O 121.578 0.704 . . . . 0.0 109.352 179.838 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.634 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 14.3 m-70 -62.98 -56.93 12.83 Favored 'General case' 0 C--N 1.314 -0.958 0 CA-C-N 114.91 -1.041 . . . . 0.0 108.902 178.252 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.49 ' C ' HD23 ' A' ' 19' ' ' LEU . 0.3 OUTLIER -53.86 -30.44 45.62 Favored 'General case' 0 C--N 1.317 -0.845 0 CA-C-N 114.295 -1.32 . . . . 0.0 108.765 178.944 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.606 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -65.1 -53.55 43.64 Favored 'General case' 0 C--N 1.32 -0.679 0 CA-C-N 115.053 -0.976 . . . . 0.0 108.876 178.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.443 HD13 HD12 ' A' ' 17' ' ' LEU . 9.5 mp -60.92 -36.81 80.26 Favored 'General case' 0 C--N 1.32 -0.701 0 N-CA-C 108.476 -0.935 . . . . 0.0 108.476 178.343 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -66.23 -38.02 86.92 Favored 'General case' 0 C--N 1.317 -0.807 0 CA-C-N 114.929 -1.032 . . . . 0.0 109.54 178.887 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.444 ' N ' ' O ' ' A' ' 19' ' ' LEU . 12.8 tp -77.65 -53.47 7.53 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.349 -0.842 . . . . 0.0 110.408 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.436 ' O ' ' HB3' ' A' ' 25' ' ' LYS . 11.6 mtpp -68.07 -37.36 81.18 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.838 -179.741 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.436 ' HB3' ' O ' ' A' ' 24' ' ' LYS . 15.3 tptm 80.1 -122.05 0.02 OUTLIER 'General case' 0 C--N 1.323 -0.558 0 CA-C-N 115.315 -0.857 . . . . 0.0 109.463 -178.867 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.214 -0.783 0 CA-C-O 118.156 -0.926 . . . . 0.0 109.571 179.382 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 5.1 mttp . . . . . 0 N--CA 1.485 1.31 0 N-CA-C 108.263 -1.014 . . . . 0.0 108.263 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 3.1 mtpp -67.65 49.93 0.05 Allowed 'General case' 0 N--CA 1.465 0.295 0 CA-C-O 121.012 0.434 . . . . 0.0 110.17 179.385 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.474 ' HB1' ' HB3' ' A' ' 6' ' ' ALA . . . -98.14 26.93 4.91 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 116.052 -0.522 . . . . 0.0 109.883 179.818 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.578 ' H ' HD23 ' A' ' 4' ' ' LEU . 0.0 OUTLIER -45.49 -51.46 11.64 Favored 'General case' 0 CA--C 1.518 -0.264 0 CA-C-O 121.27 0.557 . . . . 0.0 109.919 -179.718 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.585 ' N ' HD12 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -49.3 -40.39 34.62 Favored 'General case' 0 C--N 1.319 -0.72 0 CA-C-N 115.207 -0.906 . . . . 0.0 109.7 179.172 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.474 ' HB3' ' HB1' ' A' ' 3' ' ' ALA . . . -76.03 -41.12 51.86 Favored 'General case' 0 C--N 1.323 -0.57 0 CA-C-N 115.066 -0.97 . . . . 0.0 109.785 179.613 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.421 HD23 ' HA ' ' A' ' 7' ' ' LEU . 65.9 mt -59.66 -57.0 14.87 Favored 'General case' 0 CA--C 1.507 -0.696 0 N-CA-C 108.541 -0.911 . . . . 0.0 108.541 179.043 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -48.78 -54.76 13.77 Favored 'General case' 0 C--N 1.315 -0.929 0 CA-C-N 113.684 -1.598 . . . . 0.0 109.334 178.951 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 45.0 tp -55.91 -50.72 69.93 Favored 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.789 -1.096 . . . . 0.0 109.709 179.494 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 13.8 t-160 -59.04 -53.18 61.34 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-N 115.291 -0.868 . . . . 0.0 110.23 179.753 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . . . . . . . . . 27.4 m-70 -109.88 66.49 0.63 Allowed 'General case' 0 C--N 1.322 -0.624 0 CA-C-N 115.701 -0.681 . . . . 0.0 110.784 -179.604 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.421 HD12 ' N ' ' A' ' 13' ' ' ALA . 0.4 OUTLIER -50.76 -52.32 41.85 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-O 121.173 0.511 . . . . 0.0 109.645 179.558 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.421 ' N ' HD12 ' A' ' 12' ' ' LEU . . . -158.78 139.26 12.48 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 115.175 -0.921 . . . . 0.0 110.336 179.16 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 8.5 m-70 -140.46 -83.42 0.23 Allowed 'General case' 0 C--N 1.317 -0.821 0 CA-C-N 115.151 -0.931 . . . . 0.0 109.968 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.542 ' H ' HD12 ' A' ' 15' ' ' LEU . 4.8 mp -63.23 -28.72 70.23 Favored 'General case' 0 C--N 1.32 -0.689 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 178.81 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.591 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -67.36 -51.11 56.22 Favored 'General case' 0 N--CA 1.447 -0.622 0 CA-C-N 114.218 -1.355 . . . . 0.0 111.009 -179.864 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.479 ' O ' HD12 ' A' ' 17' ' ' LEU . 0.8 OUTLIER -31.88 -51.48 0.23 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-O 121.653 0.74 . . . . 0.0 110.327 -179.366 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.627 ' CD2' ' H ' ' A' ' 18' ' ' HIS . 8.7 m-70 -68.66 -57.21 6.03 Favored 'General case' 0 C--N 1.311 -1.106 0 CA-C-N 114.448 -1.251 . . . . 0.0 110.378 179.795 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.47 ' HG ' HD12 ' A' ' 23' ' ' LEU . 14.4 tp -53.68 -28.98 36.57 Favored 'General case' 0 C--N 1.315 -0.898 0 CA-C-N 114.539 -1.209 . . . . 0.0 109.131 179.872 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.591 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -70.62 -50.08 40.75 Favored 'General case' 0 C--N 1.32 -0.701 0 CA-C-N 114.867 -1.061 . . . . 0.0 108.513 179.256 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 5.6 tt -57.66 -42.78 84.18 Favored 'General case' 0 C--N 1.318 -0.785 0 CA-C-N 115.286 -0.87 . . . . 0.0 108.654 178.593 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -62.63 -35.9 81.06 Favored 'General case' 0 C--N 1.324 -0.513 0 CA-C-N 114.994 -1.003 . . . . 0.0 110.449 179.637 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.47 HD12 ' HG ' ' A' ' 19' ' ' LEU . 9.5 mt -81.43 -55.9 4.39 Favored 'General case' 0 C--N 1.323 -0.571 0 CA-C-N 115.647 -0.706 . . . . 0.0 109.983 -179.86 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.501 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -47.75 -25.16 1.14 Allowed 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 114.694 -1.139 . . . . 0.0 110.448 -179.7 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.514 ' NZ ' ' OXT' ' A' ' 26' ' ' ALA . 0.7 OUTLIER -49.22 -36.45 20.13 Favored 'General case' 0 C--N 1.321 -0.65 0 CA-C-N 116.001 -0.545 . . . . 0.0 109.583 179.431 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.514 ' OXT' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.784 0 CA-C-O 118.008 -0.996 . . . . 0.0 111.76 179.297 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.49 ' O ' ' N ' ' A' ' 3' ' ' ALA . 10.5 mttp . . . . . 0 N--CA 1.487 1.376 0 N-CA-C 108.708 -0.849 . . . . 0.0 108.708 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.568 ' O ' ' NZ ' ' A' ' 2' ' ' LYS . 0.0 OUTLIER -67.16 54.29 0.05 OUTLIER 'General case' 0 C--N 1.327 -0.402 0 N-CA-C 109.641 -0.503 . . . . 0.0 109.641 179.284 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.49 ' N ' ' O ' ' A' ' 1' ' ' LYS . . . -141.0 24.31 2.17 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.446 -179.304 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.44 HD23 ' C ' ' A' ' 4' ' ' LEU . 2.3 tt -53.74 -59.52 4.51 Favored 'General case' 0 CA--C 1.518 -0.271 0 N-CA-C 109.033 -0.728 . . . . 0.0 109.033 179.143 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.561 HD12 ' N ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -44.65 -42.96 7.92 Favored 'General case' 0 C--N 1.323 -0.581 0 CA-C-N 114.833 -1.076 . . . . 0.0 109.413 178.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -70.86 -46.95 61.76 Favored 'General case' 0 C--N 1.323 -0.566 0 CA-C-N 114.809 -1.087 . . . . 0.0 109.455 179.44 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.632 ' O ' HD12 ' A' ' 7' ' ' LEU . 0.1 OUTLIER -54.9 -45.39 74.7 Favored 'General case' 0 C--N 1.325 -0.473 0 N-CA-C 109.364 -0.606 . . . . 0.0 109.364 179.229 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.543 ' N ' ' HG ' ' A' ' 7' ' ' LEU . . . -55.88 -59.37 4.98 Favored 'General case' 0 C--N 1.32 -0.688 0 CA-C-N 115.139 -0.937 . . . . 0.0 109.109 178.86 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -55.93 -58.12 9.23 Favored 'General case' 0 C--N 1.32 -0.711 0 CA-C-N 115.031 -0.986 . . . . 0.0 108.852 178.587 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.475 ' O ' ' N ' ' A' ' 12' ' ' LEU . 19.9 t-160 -179.27 111.32 0.05 Allowed 'General case' 0 C--N 1.319 -0.734 0 CA-C-N 114.621 -1.172 . . . . 0.0 108.901 179.113 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.575 ' H ' ' CD2' ' A' ' 11' ' ' HIS . 0.8 OUTLIER -63.89 70.2 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.745 -179.416 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.521 ' O ' ' N ' ' A' ' 14' ' ' HIS . 3.3 mm? -48.37 -39.26 21.62 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.545 0.688 . . . . 0.0 109.216 179.333 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . 59.79 -72.27 0.03 OUTLIER 'General case' 0 C--N 1.323 -0.573 0 CA-C-N 114.495 -1.23 . . . . 0.0 111.032 179.594 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.521 ' N ' ' O ' ' A' ' 12' ' ' LEU . 90.4 m-70 -46.04 -44.68 15.47 Favored 'General case' 0 C--N 1.316 -0.876 0 CA-C-O 121.469 0.652 . . . . 0.0 111.261 -179.704 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.611 ' O ' ' NE2' ' A' ' 18' ' ' HIS . 25.1 mt -81.84 -4.18 55.86 Favored 'General case' 0 C--N 1.316 -0.884 0 CA-C-N 115.234 -0.894 . . . . 0.0 111.183 -179.384 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -113.59 -45.98 3.08 Favored 'General case' 0 C--N 1.318 -0.801 0 CA-C-N 116.245 -0.434 . . . . 0.0 111.511 -179.09 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.743 HD23 ' N ' ' A' ' 18' ' ' HIS . 0.0 OUTLIER -35.98 -44.63 0.38 Allowed 'General case' 0 C--N 1.323 -0.576 0 CA-C-O 121.486 0.66 . . . . 0.0 110.679 -179.144 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.743 ' N ' HD23 ' A' ' 17' ' ' LEU . 5.4 p80 -71.58 -54.33 10.82 Favored 'General case' 0 C--N 1.309 -1.167 0 CA-C-N 115.198 -0.91 . . . . 0.0 110.188 179.855 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.665 ' H ' ' CD2' ' A' ' 18' ' ' HIS . 0.2 OUTLIER -56.24 -29.92 61.68 Favored 'General case' 0 C--N 1.317 -0.827 0 CA-C-N 115.345 -0.843 . . . . 0.0 108.859 178.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.524 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -64.8 -62.22 1.7 Allowed 'General case' 0 C--N 1.322 -0.588 0 CA-C-N 114.692 -1.14 . . . . 0.0 109.173 179.132 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.408 ' HA ' ' HB3' ' A' ' 24' ' ' LYS . 0.1 OUTLIER -55.73 -36.61 67.45 Favored 'General case' 0 C--N 1.321 -0.667 0 CA-C-N 115.6 -0.727 . . . . 0.0 109.301 179.167 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -57.46 -47.2 82.46 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-N 115.089 -0.96 . . . . 0.0 109.997 179.394 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.425 HD23 ' CD1' ' A' ' 19' ' ' LEU . 1.9 mm? -77.41 -38.88 48.82 Favored 'General case' 0 C--N 1.322 -0.616 0 CA-C-N 115.409 -0.814 . . . . 0.0 110.064 179.835 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.483 ' NZ ' ' O ' ' A' ' 26' ' ' ALA . 0.0 OUTLIER -63.53 -56.2 17.88 Favored 'General case' 0 C--N 1.321 -0.648 0 CA-C-N 115.2 -0.909 . . . . 0.0 110.665 -179.566 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.7 mtmp? 65.51 -141.87 0.2 Allowed 'General case' 0 C--N 1.319 -0.752 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.475 -179.487 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.483 ' O ' ' NZ ' ' A' ' 24' ' ' LYS . . . . . . . . 0 C--O 1.214 -0.775 0 CA-C-O 118.226 -0.892 . . . . 0.0 110.613 -179.582 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . 0.469 ' O ' ' C ' ' A' ' 2' ' ' LYS . 24.3 mmtm . . . . . 0 N--CA 1.486 1.328 0 N-CA-C 108.844 -0.799 . . . . 0.0 108.844 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.647 ' O ' HD22 ' A' ' 4' ' ' LEU . 0.0 OUTLIER 23.27 62.33 0.04 OUTLIER 'General case' 0 N--CA 1.469 0.498 0 CA-C-N 115.88 -0.6 . . . . 0.0 111.979 -179.738 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -77.57 67.9 3.57 Favored 'General case' 0 C--N 1.325 -0.463 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.067 179.441 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.662 ' H ' HD22 ' A' ' 4' ' ' LEU . 0.4 OUTLIER -47.12 -48.45 23.07 Favored 'General case' 0 CA--C 1.516 -0.365 0 CA-C-O 121.259 0.552 . . . . 0.0 109.69 -179.847 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 42.0 tp -49.2 -51.4 33.07 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-N 114.939 -1.028 . . . . 0.0 109.555 179.772 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.439 ' HB1' ' HB3' ' A' ' 16' ' ' ALA . . . -55.27 -45.83 76.12 Favored 'General case' 0 C--N 1.321 -0.65 0 CA-C-N 115.244 -0.889 . . . . 0.0 109.276 179.137 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.706 HD23 ' HA ' ' A' ' 11' ' ' HIS . 3.5 mt -61.4 -60.85 3.09 Favored 'General case' 0 C--N 1.323 -0.553 0 CA-C-N 115.099 -0.955 . . . . 0.0 109.273 178.908 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -45.18 -53.6 7.96 Favored 'General case' 0 C--N 1.321 -0.659 0 CA-C-N 114.297 -1.32 . . . . 0.0 109.313 179.399 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 5.4 mt -52.03 -68.99 0.13 Allowed 'General case' 0 C--N 1.318 -0.763 0 CA-C-N 114.48 -1.236 . . . . 0.0 109.464 179.234 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.439 ' O ' ' N ' ' A' ' 12' ' ' LEU . 12.9 t-160 -149.18 116.81 6.2 Favored 'General case' 0 C--N 1.319 -0.728 0 CA-C-N 115.0 -1.0 . . . . 0.0 109.989 179.235 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.706 ' HA ' HD23 ' A' ' 7' ' ' LEU . 2.1 m170 -42.61 -22.65 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.96 -179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.78 HD13 HD12 ' A' ' 15' ' ' LEU . 1.4 tt -53.37 -38.98 63.83 Favored 'General case' 0 C--N 1.328 -0.333 0 N-CA-C 108.713 -0.847 . . . . 0.0 108.713 178.679 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.513 ' O ' ' N ' ' A' ' 17' ' ' LEU . . . 57.67 -55.47 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 114.692 -1.14 . . . . 0.0 113.028 178.054 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.578 ' N ' ' O ' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -48.64 -36.12 15.23 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-N 116.304 -0.407 . . . . 0.0 111.711 -178.436 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.78 HD12 HD13 ' A' ' 12' ' ' LEU . 22.6 mt -79.19 -22.62 44.67 Favored 'General case' 0 C--N 1.319 -0.737 0 N-CA-C 109.528 -0.545 . . . . 0.0 109.528 179.534 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -87.39 -32.89 19.32 Favored 'General case' 0 C--N 1.321 -0.665 0 N-CA-C 108.643 -0.873 . . . . 0.0 108.643 178.319 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.606 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -39.58 -44.85 1.52 Allowed 'General case' 0 CA--C 1.513 -0.46 0 CA-C-N 115.237 -0.892 . . . . 0.0 109.764 179.475 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.606 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 17.7 m-70 -64.12 -58.13 7.55 Favored 'General case' 0 C--N 1.313 -0.987 0 CA-C-N 115.238 -0.892 . . . . 0.0 109.196 178.879 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.527 HD23 ' N ' ' A' ' 20' ' ' ALA . 0.2 OUTLIER -51.55 -32.98 30.28 Favored 'General case' 0 C--N 1.316 -0.867 0 CA-C-N 114.545 -1.207 . . . . 0.0 108.447 179.133 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.527 ' N ' HD23 ' A' ' 19' ' ' LEU . . . -74.65 -50.19 18.63 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 114.714 -1.13 . . . . 0.0 108.934 178.911 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.551 ' O ' ' N ' ' A' ' 25' ' ' LYS . 4.9 tt -55.36 -42.03 73.34 Favored 'General case' 0 C--N 1.32 -0.695 0 CA-C-N 115.266 -0.879 . . . . 0.0 109.024 178.727 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -54.25 -46.68 72.67 Favored 'General case' 0 C--N 1.322 -0.625 0 CA-C-N 115.742 -0.663 . . . . 0.0 109.567 179.007 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 52.3 mt -73.54 -51.97 15.16 Favored 'General case' 0 C--N 1.321 -0.643 0 CA-C-N 115.543 -0.753 . . . . 0.0 109.912 179.291 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.44 -33.97 70.3 Favored 'General case' 0 C--N 1.319 -0.72 0 CA-C-N 115.164 -0.926 . . . . 0.0 110.853 -179.839 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.551 ' N ' ' O ' ' A' ' 21' ' ' LEU . 7.6 tttm -119.67 -120.45 0.3 Allowed 'General case' 0 C--N 1.319 -0.742 0 N-CA-C 109.472 -0.566 . . . . 0.0 109.472 -179.824 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.489 ' HB2' ' O ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.213 -0.827 0 CA-C-O 117.758 -1.115 . . . . 0.0 109.476 179.926 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' LYS . . . . . . . . . . . . . 27.4 mmtp . . . . . 0 N--CA 1.483 1.201 0 N-CA-C 108.358 -0.978 . . . . 0.0 108.358 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.523 ' O ' ' N ' ' A' ' 4' ' ' LEU . 0.1 OUTLIER -66.86 78.44 0.12 Allowed 'General case' 0 C--N 1.327 -0.405 0 CA-C-N 115.898 -0.592 . . . . 0.0 111.376 -179.064 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . 0.424 ' O ' ' N ' ' A' ' 7' ' ' LEU . . . -68.74 58.53 0.09 Allowed 'General case' 0 C--N 1.33 -0.253 0 N-CA-C 108.696 -0.853 . . . . 0.0 108.696 178.462 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.523 ' N ' ' O ' ' A' ' 2' ' ' LYS . 19.2 tp -46.18 -56.74 5.28 Favored 'General case' 0 C--N 1.322 -0.592 0 CA-C-N 115.296 -0.866 . . . . 0.0 110.5 -178.935 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.45 HD12 ' N ' ' A' ' 6' ' ' ALA . 0.4 OUTLIER -44.51 -51.47 8.83 Favored 'General case' 0 C--N 1.319 -0.757 0 CA-C-N 114.809 -1.087 . . . . 0.0 110.096 -179.968 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.45 ' N ' HD12 ' A' ' 5' ' ' LEU . . . -72.61 -38.79 67.69 Favored 'General case' 0 C--N 1.318 -0.761 0 CA-C-N 115.135 -0.939 . . . . 0.0 109.787 179.71 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.49 ' HB3' ' HA ' ' A' ' 4' ' ' LEU . 55.9 tp -56.26 -54.38 46.02 Favored 'General case' 0 C--N 1.321 -0.662 0 CA-C-N 115.696 -0.684 . . . . 0.0 109.19 179.186 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.21 -56.28 21.78 Favored 'General case' 0 C--N 1.321 -0.673 0 CA-C-N 115.175 -0.92 . . . . 0.0 109.574 178.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 42.1 tp -49.28 -47.74 46.55 Favored 'General case' 0 C--N 1.323 -0.548 0 CA-C-N 114.862 -1.063 . . . . 0.0 109.97 179.747 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -69.0 -43.74 74.22 Favored 'General case' 0 C--N 1.316 -0.874 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.707 -179.615 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' HIS . . . . . 0.473 ' NE2' HD11 ' A' ' 7' ' ' LEU . 1.1 m-70 -49.65 100.84 0.03 OUTLIER 'General case' 0 C--N 1.321 -0.655 0 CA-C-N 115.757 -0.656 . . . . 0.0 111.312 -178.653 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.417 ' HB3' ' H ' ' A' ' 13' ' ' ALA . 1.5 tt -161.25 -81.15 0.04 OUTLIER 'General case' 0 C--N 1.327 -0.399 0 N-CA-C 109.544 -0.539 . . . . 0.0 109.544 179.026 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.417 ' H ' ' HB3' ' A' ' 12' ' ' LEU . . . 46.2 -164.03 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.944 179.306 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.528 ' O ' ' CD2' ' A' ' 18' ' ' HIS . 0.1 OUTLIER 166.74 -60.1 0.0 OUTLIER 'General case' 0 CA--C 1.512 -0.484 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.563 179.242 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 63.3 mt -69.79 -24.84 63.56 Favored 'General case' 0 C--N 1.32 -0.706 0 N-CA-C 108.748 -0.834 . . . . 0.0 108.748 179.429 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.514 ' O ' ' N ' ' A' ' 20' ' ' ALA . . . -74.82 -51.11 14.88 Favored 'General case' 0 C--N 1.322 -0.596 0 CA-C-N 115.337 -0.847 . . . . 0.0 110.912 -179.664 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.618 ' HG ' ' N ' ' A' ' 18' ' ' HIS . 0.1 OUTLIER -30.2 -45.17 0.06 Allowed 'General case' 0 CA--C 1.514 -0.426 0 O-C-N 124.013 0.82 . . . . 0.0 110.539 -179.001 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' HIS . . . . . 0.618 ' N ' ' HG ' ' A' ' 17' ' ' LEU . 7.3 m-70 -71.36 -61.79 1.64 Allowed 'General case' 0 C--N 1.311 -1.084 0 CA-C-N 114.739 -1.119 . . . . 0.0 110.052 179.32 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.551 ' C ' HD23 ' A' ' 19' ' ' LEU . 4.6 tt -53.29 -28.21 26.91 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-N 114.675 -1.148 . . . . 0.0 109.452 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.514 ' N ' ' O ' ' A' ' 16' ' ' ALA . . . -73.49 -50.79 19.71 Favored 'General case' 0 C--N 1.32 -0.691 0 CA-C-N 114.855 -1.066 . . . . 0.0 108.791 179.408 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 4.8 mt -56.73 -53.78 53.83 Favored 'General case' 0 C--N 1.322 -0.59 0 N-CA-C 108.565 -0.902 . . . . 0.0 108.565 178.815 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -56.35 -29.93 61.99 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-N 114.7 -1.137 . . . . 0.0 110.243 178.94 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -57.54 -46.25 84.09 Favored 'General case' 0 C--N 1.323 -0.554 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 179.707 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.87 -44.27 9.5 Favored 'General case' 0 C--N 1.322 -0.615 0 CA-C-N 115.166 -0.924 . . . . 0.0 109.986 179.507 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.503 ' NZ ' ' O ' ' A' ' 26' ' ' ALA . 0.1 OUTLIER -79.8 92.94 5.52 Favored 'General case' 0 C--N 1.32 -0.699 0 CA-C-N 115.324 -0.853 . . . . 0.0 109.748 179.916 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . 0.503 ' O ' ' NZ ' ' A' ' 25' ' ' LYS . . . . . . . . 0 C--O 1.215 -0.756 0 CA-C-O 117.886 -1.055 . . . . 0.0 110.286 -179.987 . . . . . . . . 1 1 . 1 stop_ save_