data_6qyu_residue ############################ # Computer software used # ############################ 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 6qyu _Structure_validation_residue.Date_analyzed 2019-09-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.649 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.4 pp . . . . . 0 CA--C 1.517 -0.301 0 CA-C-O 121.862 0.839 . . . . 0.0 109.376 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.633 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -41.24 -12.04 0.01 OUTLIER 'General case' 0 C--N 1.315 -0.914 0 CA-C-N 114.064 -1.425 . . . . 0.0 111.076 179.233 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.649 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.496 0 CA-C-O 117.931 -1.033 . . . . 0.0 110.86 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.618 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.1 pp . . . . . 0 CA--C 1.519 -0.239 0 CA-C-O 121.94 0.876 . . . . 0.0 109.574 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.618 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -37.68 -24.07 0.01 OUTLIER 'General case' 0 C--N 1.316 -0.87 0 CA-C-N 114.025 -1.443 . . . . 0.0 111.283 179.195 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.527 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.529 0 CA-C-O 117.999 -1.0 . . . . 0.0 110.735 -179.769 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.615 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.1 pp . . . . . 0 CA--C 1.518 -0.275 0 CA-C-O 121.808 0.813 . . . . 0.0 109.758 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.615 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -36.37 -45.4 0.48 Allowed 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 114.155 -1.384 . . . . 0.0 111.257 179.358 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.647 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.593 179.931 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.68 ' C ' ' H ' ' A' ' 8' ' ' ALA . 1.2 pp . . . . . 0 CA--C 1.519 -0.212 0 CA-C-O 121.823 0.821 . . . . 0.0 109.644 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.591 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -42.0 -8.11 0.01 OUTLIER 'General case' 0 C--N 1.316 -0.859 0 CA-C-N 114.126 -1.397 . . . . 0.0 111.441 179.498 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.68 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.745 179.768 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.731 ' C ' ' H ' ' A' ' 8' ' ' ALA . 1.4 pp . . . . . 0 CA--C 1.52 -0.202 0 CA-C-O 121.742 0.782 . . . . 0.0 109.881 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.598 ' O ' ' O ' ' A' ' 8' ' ' ALA . 1.2 m -47.21 5.62 0.0 OUTLIER 'General case' 0 C--N 1.317 -0.824 0 CA-C-N 114.184 -1.371 . . . . 0.0 112.335 179.896 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.731 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.322 -0.598 0 CA-C-O 118.125 -0.94 . . . . 0.0 110.879 179.728 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.643 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.1 pp . . . . . 0 CA--C 1.519 -0.23 0 CA-C-O 121.788 0.804 . . . . 0.0 109.886 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.624 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -35.56 -21.11 0.0 OUTLIER 'General case' 0 C--N 1.314 -0.945 0 CA-C-N 114.13 -1.395 . . . . 0.0 111.353 179.472 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.643 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.323 -0.557 0 CA-C-O 117.959 -1.02 . . . . 0.0 110.693 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.621 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.3 pp . . . . . 0 CA--C 1.519 -0.249 0 CA-C-O 121.921 0.867 . . . . 0.0 109.454 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.621 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -40.13 -42.01 1.37 Allowed 'General case' 0 C--N 1.318 -0.78 0 CA-C-N 114.037 -1.438 . . . . 0.0 111.045 179.099 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.55 0 CA-C-O 117.986 -1.007 . . . . 0.0 110.622 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.608 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 0.9 OUTLIER . . . . . 0 CA--C 1.518 -0.264 0 CA-C-O 121.776 0.798 . . . . 0.0 109.688 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.608 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.3 m -34.54 -37.46 0.06 Allowed 'General case' 0 C--N 1.316 -0.865 0 CA-C-N 114.17 -1.377 . . . . 0.0 111.012 179.016 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.608 0 CA-C-O 118.003 -0.998 . . . . 0.0 110.477 179.841 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.73 ' C ' ' H ' ' A' ' 8' ' ' ALA . 1.3 pp . . . . . 0 CA--C 1.519 -0.225 0 CA-C-O 121.737 0.779 . . . . 0.0 109.865 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.597 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -44.42 -0.74 0.0 OUTLIER 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.207 -1.36 . . . . 0.0 112.087 179.784 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.73 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.43 0 CA-C-O 118.001 -1.0 . . . . 0.0 110.878 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.624 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.2 pp . . . . . 0 CA--C 1.52 -0.189 0 CA-C-O 121.852 0.834 . . . . 0.0 109.605 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.624 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -36.41 -46.87 0.57 Allowed 'General case' 0 C--N 1.314 -0.947 0 CA-C-N 113.998 -1.456 . . . . 0.0 111.19 179.243 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.615 0 CA-C-O 118.029 -0.986 . . . . 0.0 110.635 179.929 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.675 ' C ' ' H ' ' A' ' 8' ' ' ALA . 1.3 pp . . . . . 0 CA--C 1.518 -0.268 0 CA-C-O 121.888 0.852 . . . . 0.0 109.644 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.604 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -42.06 -8.21 0.01 OUTLIER 'General case' 0 C--N 1.317 -0.838 0 CA-C-N 114.022 -1.444 . . . . 0.0 111.525 179.625 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.675 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.219 -0.528 0 CA-C-O 117.993 -1.004 . . . . 0.0 110.822 179.682 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.688 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.2 pp . . . . . 0 CA--C 1.517 -0.312 0 CA-C-O 121.792 0.806 . . . . 0.0 109.729 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.6 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.3 m -39.72 -12.01 0.01 OUTLIER 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.17 -1.377 . . . . 0.0 111.152 179.351 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.688 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.501 0 CA-C-O 117.967 -1.016 . . . . 0.0 110.88 179.759 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.62 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.5 pp . . . . . 0 CA--C 1.52 -0.187 0 CA-C-O 121.897 0.856 . . . . 0.0 109.989 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.62 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 0.9 OUTLIER -38.54 -36.46 0.25 Allowed 'General case' 0 C--N 1.316 -0.886 0 CA-C-N 113.952 -1.476 . . . . 0.0 111.982 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.65 0 CA-C-O 117.924 -1.036 . . . . 0.0 110.793 -179.632 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.651 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.5 pp . . . . . 0 CA--C 1.518 -0.279 0 CA-C-O 121.939 0.876 . . . . 0.0 109.671 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.624 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 0.9 OUTLIER -39.75 -13.8 0.01 OUTLIER 'General case' 0 C--N 1.315 -0.926 0 CA-C-N 113.997 -1.456 . . . . 0.0 111.223 179.486 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.651 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.471 0 CA-C-O 118.002 -0.999 . . . . 0.0 110.604 -179.763 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.719 ' C ' ' H ' ' A' ' 8' ' ' ALA . 1.3 pp . . . . . 0 CA--C 1.519 -0.242 0 CA-C-O 121.869 0.842 . . . . 0.0 109.951 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' CYS . . . . . 0.607 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -45.32 2.07 0.0 OUTLIER 'General case' 0 C--N 1.318 -0.777 0 CA-C-N 114.025 -1.443 . . . . 0.0 112.187 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.719 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.431 0 CA-C-O 117.979 -1.01 . . . . 0.0 110.668 179.776 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 0.419 ' CG ' HD11 ' A' ' 4' ' ' LEU . 97.2 m-85 . . . . . 0 N--CA 1.491 1.586 0 N-CA-C 109.509 -0.552 . . . . 0.0 109.509 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.623 ' O ' ' CB ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.623 ' CB ' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.571 ' H ' ' CD2' ' A' ' 4' ' ' LEU . 0.2 OUTLIER -96.29 -12.79 23.99 Favored 'General case' 0 C--N 1.33 -0.281 0 N-CA-C 112.475 0.546 . . . . 0.0 112.475 -178.712 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.747 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.747 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.4 pp 137.53 -48.12 0.01 OUTLIER 'General case' 0 CA--C 1.517 -0.301 0 CA-C-N 113.178 -1.828 . . . . 0.0 109.376 179.221 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.633 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -41.24 -12.04 0.01 OUTLIER 'General case' 0 C--N 1.315 -0.914 0 CA-C-N 114.064 -1.425 . . . . 0.0 111.076 179.233 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.649 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.496 0 CA-C-O 117.931 -1.033 . . . . 0.0 110.86 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 10.5 m-85 . . . . . 0 N--CA 1.492 1.628 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.736 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.429 ' O ' ' HB2' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.736 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.7 OUTLIER -94.83 -12.73 26.46 Favored 'General case' 0 CA--C 1.534 0.356 0 N-CA-C 112.758 0.651 . . . . 0.0 112.758 -178.164 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.739 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.739 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.1 pp 141.68 -50.51 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 113.071 -1.877 . . . . 0.0 109.574 179.116 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.618 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -37.68 -24.07 0.01 OUTLIER 'General case' 0 C--N 1.316 -0.87 0 CA-C-N 114.025 -1.443 . . . . 0.0 111.283 179.195 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.527 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.529 0 CA-C-O 117.999 -1.0 . . . . 0.0 110.735 -179.769 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 0.566 ' CD1' ' O ' ' A' ' 1' ' ' PHE . 71.5 t80 . . . . . 0 N--CA 1.49 1.57 0 N-CA-C 109.445 -0.576 . . . . 0.0 109.445 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.58 ' O ' ' CB ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.58 ' CB ' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.546 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.6 OUTLIER -93.08 -13.32 28.72 Favored 'General case' 0 N--CA 1.465 0.276 0 N-CA-C 112.885 0.698 . . . . 0.0 112.885 -178.149 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.735 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.735 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.1 pp 142.11 -50.0 0.01 OUTLIER 'General case' 0 CA--C 1.518 -0.275 0 CA-C-N 112.992 -1.913 . . . . 0.0 109.758 178.923 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.615 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -36.37 -45.4 0.48 Allowed 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 114.155 -1.384 . . . . 0.0 111.257 179.358 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.647 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.593 179.931 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 0.475 ' N ' ' CD1' ' A' ' 1' ' ' PHE . 12.1 p90 . . . . . 0 N--CA 1.491 1.586 0 N-CA-C 109.374 -0.602 . . . . 0.0 109.374 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.726 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.434 ' O ' ' HB2' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.726 ' H ' ' C ' ' A' ' 2' ' ' DHA . 3.3 tm? -95.49 -14.08 24.0 Favored 'General case' 0 CA--C 1.533 0.315 0 N-CA-C 112.28 0.474 . . . . 0.0 112.28 -178.248 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.745 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.745 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.2 pp 140.0 -47.62 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 113.123 -1.853 . . . . 0.0 109.644 179.218 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.591 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -42.0 -8.11 0.01 OUTLIER 'General case' 0 C--N 1.316 -0.859 0 CA-C-N 114.126 -1.397 . . . . 0.0 111.441 179.498 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.68 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.745 179.768 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 66.1 m-85 . . . . . 0 N--CA 1.489 1.524 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.613 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.529 ' CB ' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.613 ' H ' ' C ' ' A' ' 2' ' ' DHA . 3.8 mm? -96.91 -12.1 23.88 Favored 'General case' 0 CA--C 1.533 0.319 0 N-CA-C 112.65 0.611 . . . . 0.0 112.65 -178.365 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.751 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.751 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.4 pp 137.46 -43.86 0.01 OUTLIER 'General case' 0 CA--C 1.52 -0.202 0 CA-C-N 113.107 -1.86 . . . . 0.0 109.881 179.507 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.598 ' O ' ' O ' ' A' ' 8' ' ' ALA . 1.2 m -47.21 5.62 0.0 OUTLIER 'General case' 0 C--N 1.317 -0.824 0 CA-C-N 114.184 -1.371 . . . . 0.0 112.335 179.896 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.731 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.322 -0.598 0 CA-C-O 118.125 -0.94 . . . . 0.0 110.879 179.728 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 0.436 ' CD2' ' N ' ' A' ' 1' ' ' PHE . 34.0 m-85 . . . . . 0 N--CA 1.491 1.607 0 N-CA-C 109.407 -0.59 . . . . 0.0 109.407 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.769 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.407 ' O ' ' HB2' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.769 ' H ' ' C ' ' A' ' 2' ' ' DHA . 2.5 mm? -92.58 -13.96 28.95 Favored 'General case' 0 CA--C 1.532 0.25 0 N-CA-C 112.847 0.684 . . . . 0.0 112.847 -178.199 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.738 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.738 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.1 pp 141.14 -50.54 0.01 OUTLIER 'General case' 0 CA--C 1.519 -0.23 0 CA-C-N 113.116 -1.856 . . . . 0.0 109.886 178.813 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.624 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -35.56 -21.11 0.0 OUTLIER 'General case' 0 C--N 1.314 -0.945 0 CA-C-N 114.13 -1.395 . . . . 0.0 111.353 179.472 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.643 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.323 -0.557 0 CA-C-O 117.959 -1.02 . . . . 0.0 110.693 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 . . . . . 0 N--CA 1.49 1.553 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.619 ' O ' ' CB ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.619 ' CB ' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.459 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.4 OUTLIER -97.95 -9.97 25.29 Favored 'General case' 0 CA--C 1.535 0.376 0 N-CA-C 112.616 0.599 . . . . 0.0 112.616 -178.417 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.742 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.742 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.3 pp 139.57 -49.33 0.01 OUTLIER 'General case' 0 CA--C 1.519 -0.249 0 CA-C-N 112.942 -1.936 . . . . 0.0 109.454 179.569 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.621 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -40.13 -42.01 1.37 Allowed 'General case' 0 C--N 1.318 -0.78 0 CA-C-N 114.037 -1.438 . . . . 0.0 111.045 179.099 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.55 0 CA-C-O 117.986 -1.007 . . . . 0.0 110.622 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . 0.775 ' CD1' ' N ' ' A' ' 2' ' ' DHA . 65.3 t80 . . . . . 0 N--CA 1.492 1.651 0 N-CA-C 109.363 -0.606 . . . . 0.0 109.363 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.775 ' N ' ' CD1' ' A' ' 1' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.533 ' CB ' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.607 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.5 OUTLIER -92.39 -13.89 29.45 Favored 'General case' 0 CA--C 1.531 0.245 0 N-CA-C 112.645 0.609 . . . . 0.0 112.645 -178.287 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.732 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.732 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 0.9 OUTLIER 144.13 -52.38 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 112.957 -1.929 . . . . 0.0 109.688 178.975 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.608 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.3 m -34.54 -37.46 0.06 Allowed 'General case' 0 C--N 1.316 -0.865 0 CA-C-N 114.17 -1.377 . . . . 0.0 111.012 179.016 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.608 0 CA-C-O 118.003 -0.998 . . . . 0.0 110.477 179.841 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 79.3 m-85 . . . . . 0 N--CA 1.491 1.598 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.673 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.433 ' O ' ' HB2' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.673 ' H ' ' C ' ' A' ' 2' ' ' DHA . 7.6 tt -95.77 -11.24 27.25 Favored 'General case' 0 N--CA 1.466 0.335 0 N-CA-C 112.832 0.679 . . . . 0.0 112.832 -178.209 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.751 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.751 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.3 pp 138.17 -44.97 0.01 OUTLIER 'General case' 0 CA--C 1.519 -0.225 0 CA-C-N 113.224 -1.807 . . . . 0.0 109.865 179.305 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.597 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -44.42 -0.74 0.0 OUTLIER 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.207 -1.36 . . . . 0.0 112.087 179.784 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.73 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.43 0 CA-C-O 118.001 -1.0 . . . . 0.0 110.878 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 19.8 m-85 . . . . . 0 N--CA 1.489 1.516 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.606 ' O ' ' CB ' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.606 ' CB ' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.489 ' H ' ' C ' ' A' ' 2' ' ' DHA . 2.0 tt -95.37 -10.99 28.5 Favored 'General case' 0 CA--C 1.536 0.418 0 N-CA-C 112.645 0.609 . . . . 0.0 112.645 -178.2 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.736 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.736 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.2 pp 141.23 -50.68 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 113.05 -1.887 . . . . 0.0 109.605 179.292 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.624 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -36.41 -46.87 0.57 Allowed 'General case' 0 C--N 1.314 -0.947 0 CA-C-N 113.998 -1.456 . . . . 0.0 111.19 179.243 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.615 0 CA-C-O 118.029 -0.986 . . . . 0.0 110.635 179.929 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 35.0 m-85 . . . . . 0 N--CA 1.49 1.555 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.599 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.538 ' CB ' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.599 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.5 OUTLIER -97.2 -11.47 24.19 Favored 'General case' 0 CA--C 1.534 0.363 0 N-CA-C 112.555 0.576 . . . . 0.0 112.555 -178.369 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.75 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.75 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.3 pp 138.12 -47.18 0.01 OUTLIER 'General case' 0 CA--C 1.518 -0.268 0 CA-C-N 113.158 -1.837 . . . . 0.0 109.644 179.335 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.604 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -42.06 -8.21 0.01 OUTLIER 'General case' 0 C--N 1.317 -0.838 0 CA-C-N 114.022 -1.444 . . . . 0.0 111.525 179.625 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.675 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.219 -0.528 0 CA-C-O 117.993 -1.004 . . . . 0.0 110.822 179.682 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 3.3 t80 . . . . . 0 N--CA 1.489 1.517 0 N-CA-C 109.448 -0.575 . . . . 0.0 109.448 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.591 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.42 ' O ' ' HB2' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.693 ' CD1' ' H ' ' A' ' 4' ' ' LEU . 0.0 OUTLIER -95.84 -11.91 26.07 Favored 'General case' 0 N--CA 1.468 0.442 0 C-N-CA 120.025 -0.67 . . . . 0.0 112.618 -178.899 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.743 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.743 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.2 pp 139.95 -49.12 0.01 OUTLIER 'General case' 0 CA--C 1.517 -0.312 0 CA-C-N 113.133 -1.849 . . . . 0.0 109.729 179.188 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.6 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.3 m -39.72 -12.01 0.01 OUTLIER 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.17 -1.377 . . . . 0.0 111.152 179.351 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.688 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.501 0 CA-C-O 117.967 -1.016 . . . . 0.0 110.88 179.759 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 . . . . . 0 N--CA 1.489 1.514 0 N-CA-C 109.516 -0.55 . . . . 0.0 109.516 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.713 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.433 ' O ' ' HB2' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.713 ' H ' ' C ' ' A' ' 2' ' ' DHA . 2.5 mm? -96.86 -10.43 26.55 Favored 'General case' 0 CA--C 1.534 0.341 0 N-CA-C 112.821 0.675 . . . . 0.0 112.821 -177.902 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.747 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.747 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.5 pp 136.15 -47.03 0.01 OUTLIER 'General case' 0 CA--C 1.52 -0.187 0 CA-C-N 113.264 -1.789 . . . . 0.0 109.989 178.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.62 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 0.9 OUTLIER -38.54 -36.46 0.25 Allowed 'General case' 0 C--N 1.316 -0.886 0 CA-C-N 113.952 -1.476 . . . . 0.0 111.982 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.65 0 CA-C-O 117.924 -1.036 . . . . 0.0 110.793 -179.632 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.492 1.643 0 N-CA-C 109.397 -0.594 . . . . 0.0 109.397 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.771 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.434 ' O ' ' HB2' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.771 ' H ' ' C ' ' A' ' 2' ' ' DHA . 2.4 mm? -96.98 -9.89 27.34 Favored 'General case' 0 CA--C 1.535 0.389 0 N-CA-C 112.708 0.633 . . . . 0.0 112.708 -178.208 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.757 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.757 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.5 pp 135.26 -46.56 0.01 OUTLIER 'General case' 0 CA--C 1.518 -0.279 0 CA-C-N 113.327 -1.761 . . . . 0.0 109.671 179.04 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.624 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 0.9 OUTLIER -39.75 -13.8 0.01 OUTLIER 'General case' 0 C--N 1.315 -0.926 0 CA-C-N 113.997 -1.456 . . . . 0.0 111.223 179.486 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.651 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.471 0 CA-C-O 118.002 -0.999 . . . . 0.0 110.604 -179.763 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 . . . . . 0 N--CA 1.492 1.636 0 N-CA-C 109.452 -0.573 . . . . 0.0 109.452 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' DHA . . . . . 0.765 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' DAL . . . . . 0.425 ' O ' ' HB2' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.765 ' H ' ' C ' ' A' ' 2' ' ' DHA . 3.3 tm? -94.99 -13.96 24.8 Favored 'General case' 0 CA--C 1.535 0.37 0 N-CA-C 112.515 0.561 . . . . 0.0 112.515 -178.284 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' DHA . . . . . 0.751 ' O ' ' CD2' ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.751 ' CD2' ' O ' ' A' ' 5' ' ' DHA . 1.3 pp 138.36 -44.6 0.01 OUTLIER 'General case' 0 CA--C 1.519 -0.242 0 CA-C-N 113.293 -1.776 . . . . 0.0 109.951 179.417 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' CYS . . . . . 0.607 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -45.32 2.07 0.0 OUTLIER 'General case' 0 C--N 1.318 -0.777 0 CA-C-N 114.025 -1.443 . . . . 0.0 112.187 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.719 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.431 0 CA-C-O 117.979 -1.01 . . . . 0.0 110.668 179.776 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.649 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.4 pp . . . . . 0 CA--C 1.517 -0.301 0 CA-C-O 121.862 0.839 . . . . 0.0 109.376 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.617 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -41.24 -12.04 0.01 OUTLIER 'General case' 0 C--N 1.315 -0.914 0 CA-C-N 114.064 -1.425 . . . . 0.0 111.076 179.233 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.649 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.496 0 CA-C-O 117.931 -1.033 . . . . 0.0 110.86 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.597 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.1 pp . . . . . 0 CA--C 1.519 -0.239 0 CA-C-O 121.94 0.876 . . . . 0.0 109.574 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.597 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -37.68 -24.07 0.01 OUTLIER 'General case' 0 C--N 1.316 -0.87 0 CA-C-N 114.025 -1.443 . . . . 0.0 111.283 179.195 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.527 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.529 0 CA-C-O 117.999 -1.0 . . . . 0.0 110.735 -179.769 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.594 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.1 pp . . . . . 0 CA--C 1.518 -0.275 0 CA-C-O 121.808 0.813 . . . . 0.0 109.758 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.594 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -36.37 -45.4 0.48 Allowed 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 114.155 -1.384 . . . . 0.0 111.257 179.358 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.647 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.593 179.931 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.676 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.2 pp . . . . . 0 CA--C 1.519 -0.212 0 CA-C-O 121.823 0.821 . . . . 0.0 109.644 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.581 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -42.0 -8.11 0.01 OUTLIER 'General case' 0 C--N 1.316 -0.859 0 CA-C-N 114.126 -1.397 . . . . 0.0 111.441 179.498 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.676 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.745 179.768 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.715 ' C ' ' H ' ' A' ' 8' ' ' ALA . 1.4 pp . . . . . 0 CA--C 1.52 -0.202 0 CA-C-O 121.742 0.782 . . . . 0.0 109.881 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.598 ' O ' ' O ' ' A' ' 8' ' ' ALA . 1.2 m -47.21 5.62 0.0 OUTLIER 'General case' 0 C--N 1.317 -0.824 0 CA-C-N 114.184 -1.371 . . . . 0.0 112.335 179.896 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.715 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.322 -0.598 0 CA-C-O 118.125 -0.94 . . . . 0.0 110.879 179.728 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.643 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.1 pp . . . . . 0 CA--C 1.519 -0.23 0 CA-C-O 121.788 0.804 . . . . 0.0 109.886 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.6 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -35.56 -21.11 0.0 OUTLIER 'General case' 0 C--N 1.314 -0.945 0 CA-C-N 114.13 -1.395 . . . . 0.0 111.353 179.472 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.643 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.323 -0.557 0 CA-C-O 117.959 -1.02 . . . . 0.0 110.693 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.603 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.3 pp . . . . . 0 CA--C 1.519 -0.249 0 CA-C-O 121.921 0.867 . . . . 0.0 109.454 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.603 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -40.13 -42.01 1.37 Allowed 'General case' 0 C--N 1.318 -0.78 0 CA-C-N 114.037 -1.438 . . . . 0.0 111.045 179.099 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.55 0 CA-C-O 117.986 -1.007 . . . . 0.0 110.622 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.576 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 0.9 OUTLIER . . . . . 0 CA--C 1.518 -0.264 0 CA-C-O 121.776 0.798 . . . . 0.0 109.688 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.576 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.3 m -34.54 -37.46 0.06 Allowed 'General case' 0 C--N 1.316 -0.865 0 CA-C-N 114.17 -1.377 . . . . 0.0 111.012 179.016 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.608 0 CA-C-O 118.003 -0.998 . . . . 0.0 110.477 179.841 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.694 ' C ' ' H ' ' A' ' 8' ' ' ALA . 1.3 pp . . . . . 0 CA--C 1.519 -0.225 0 CA-C-O 121.737 0.779 . . . . 0.0 109.865 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.566 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -44.42 -0.74 0.0 OUTLIER 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.207 -1.36 . . . . 0.0 112.087 179.784 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.694 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.43 0 CA-C-O 118.001 -1.0 . . . . 0.0 110.878 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.604 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.2 pp . . . . . 0 CA--C 1.52 -0.189 0 CA-C-O 121.852 0.834 . . . . 0.0 109.605 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.604 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -36.41 -46.87 0.57 Allowed 'General case' 0 C--N 1.314 -0.947 0 CA-C-N 113.998 -1.456 . . . . 0.0 111.19 179.243 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.615 0 CA-C-O 118.029 -0.986 . . . . 0.0 110.635 179.929 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.666 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.3 pp . . . . . 0 CA--C 1.518 -0.268 0 CA-C-O 121.888 0.852 . . . . 0.0 109.644 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.584 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -42.06 -8.21 0.01 OUTLIER 'General case' 0 C--N 1.317 -0.838 0 CA-C-N 114.022 -1.444 . . . . 0.0 111.525 179.625 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.666 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.219 -0.528 0 CA-C-O 117.993 -1.004 . . . . 0.0 110.822 179.682 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.688 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.2 pp . . . . . 0 CA--C 1.517 -0.312 0 CA-C-O 121.792 0.806 . . . . 0.0 109.729 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.583 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.3 m -39.72 -12.01 0.01 OUTLIER 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.17 -1.377 . . . . 0.0 111.152 179.351 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.688 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.501 0 CA-C-O 117.967 -1.016 . . . . 0.0 110.88 179.759 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.601 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.5 pp . . . . . 0 CA--C 1.52 -0.187 0 CA-C-O 121.897 0.856 . . . . 0.0 109.989 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.601 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 0.9 OUTLIER -38.54 -36.46 0.25 Allowed 'General case' 0 C--N 1.316 -0.886 0 CA-C-N 113.952 -1.476 . . . . 0.0 111.982 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.65 0 CA-C-O 117.924 -1.036 . . . . 0.0 110.793 -179.632 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.651 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.5 pp . . . . . 0 CA--C 1.518 -0.279 0 CA-C-O 121.939 0.876 . . . . 0.0 109.671 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.601 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 0.9 OUTLIER -39.75 -13.8 0.01 OUTLIER 'General case' 0 C--N 1.315 -0.926 0 CA-C-N 113.997 -1.456 . . . . 0.0 111.223 179.486 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.651 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.471 0 CA-C-O 118.002 -0.999 . . . . 0.0 110.604 -179.763 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.679 ' C ' ' H ' ' A' ' 8' ' ' ALA . 1.3 pp . . . . . 0 CA--C 1.519 -0.242 0 CA-C-O 121.869 0.842 . . . . 0.0 109.951 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' CYS . . . . . 0.572 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -45.32 2.07 0.0 OUTLIER 'General case' 0 C--N 1.318 -0.777 0 CA-C-N 114.025 -1.443 . . . . 0.0 112.187 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.679 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.431 0 CA-C-O 117.979 -1.01 . . . . 0.0 110.668 179.776 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' PHE . . . . . 0.779 ' HB3' HD11 ' A' ' 4' ' ' LEU . 97.2 m-85 . . . . . 0 N--CA 1.491 1.586 0 N-CA-C 109.509 -0.552 . . . . 0.0 109.509 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.841 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.841 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.779 HD11 ' HB3' ' A' ' 1' ' ' PHE . 0.2 OUTLIER -96.29 -12.79 23.99 Favored 'General case' 0 C--N 1.33 -0.281 0 N-CA-C 112.475 0.546 . . . . 0.0 112.475 -178.712 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.987 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.987 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.4 pp 137.53 -48.12 0.01 OUTLIER 'General case' 0 CA--C 1.517 -0.301 0 CA-C-N 113.178 -1.828 . . . . 0.0 109.376 179.221 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.617 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -41.24 -12.04 0.01 OUTLIER 'General case' 0 C--N 1.315 -0.914 0 CA-C-N 114.064 -1.425 . . . . 0.0 111.076 179.233 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.649 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.496 0 CA-C-O 117.931 -1.033 . . . . 0.0 110.86 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 10.5 m-85 . . . . . 0 N--CA 1.492 1.628 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.699 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.621 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.699 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.7 OUTLIER -94.83 -12.73 26.46 Favored 'General case' 0 CA--C 1.534 0.356 0 N-CA-C 112.758 0.651 . . . . 0.0 112.758 -178.164 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.972 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.972 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.1 pp 141.68 -50.51 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 113.071 -1.877 . . . . 0.0 109.574 179.116 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.597 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -37.68 -24.07 0.01 OUTLIER 'General case' 0 C--N 1.316 -0.87 0 CA-C-N 114.025 -1.443 . . . . 0.0 111.283 179.195 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.527 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.529 0 CA-C-O 117.999 -1.0 . . . . 0.0 110.735 -179.769 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' PHE . . . . . 0.566 ' CD1' ' O ' ' A' ' 1' ' ' PHE . 71.5 t80 . . . . . 0 N--CA 1.49 1.57 0 N-CA-C 109.445 -0.576 . . . . 0.0 109.445 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.779 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.779 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.506 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.6 OUTLIER -93.08 -13.32 28.72 Favored 'General case' 0 N--CA 1.465 0.276 0 N-CA-C 112.885 0.698 . . . . 0.0 112.885 -178.149 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.969 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.969 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.1 pp 142.11 -50.0 0.01 OUTLIER 'General case' 0 CA--C 1.518 -0.275 0 CA-C-N 112.992 -1.913 . . . . 0.0 109.758 178.923 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.594 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -36.37 -45.4 0.48 Allowed 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 114.155 -1.384 . . . . 0.0 111.257 179.358 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.647 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.593 179.931 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' PHE . . . . . 0.475 ' CD1' ' N ' ' A' ' 1' ' ' PHE . 12.1 p90 . . . . . 0 N--CA 1.491 1.586 0 N-CA-C 109.374 -0.602 . . . . 0.0 109.374 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.687 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.605 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 1.014 HD13 ' O ' ' A' ' 4' ' ' LEU . 3.3 tm? -95.49 -14.08 24.0 Favored 'General case' 0 CA--C 1.533 0.315 0 N-CA-C 112.28 0.474 . . . . 0.0 112.28 -178.248 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.973 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.973 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.2 pp 140.0 -47.62 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 113.123 -1.853 . . . . 0.0 109.644 179.218 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.581 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -42.0 -8.11 0.01 OUTLIER 'General case' 0 C--N 1.316 -0.859 0 CA-C-N 114.126 -1.397 . . . . 0.0 111.441 179.498 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.676 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.745 179.768 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 66.1 m-85 . . . . . 0 N--CA 1.489 1.524 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.752 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.752 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.574 ' H ' ' C ' ' A' ' 2' ' ' DHA . 3.8 mm? -96.91 -12.1 23.88 Favored 'General case' 0 CA--C 1.533 0.319 0 N-CA-C 112.65 0.611 . . . . 0.0 112.65 -178.365 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.973 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.973 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.4 pp 137.46 -43.86 0.01 OUTLIER 'General case' 0 CA--C 1.52 -0.202 0 CA-C-N 113.107 -1.86 . . . . 0.0 109.881 179.507 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.598 ' O ' ' O ' ' A' ' 8' ' ' ALA . 1.2 m -47.21 5.62 0.0 OUTLIER 'General case' 0 C--N 1.317 -0.824 0 CA-C-N 114.184 -1.371 . . . . 0.0 112.335 179.896 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.715 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.322 -0.598 0 CA-C-O 118.125 -0.94 . . . . 0.0 110.879 179.728 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' PHE . . . . . 0.433 ' CD2' ' N ' ' A' ' 1' ' ' PHE . 34.0 m-85 . . . . . 0 N--CA 1.491 1.607 0 N-CA-C 109.407 -0.59 . . . . 0.0 109.407 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.732 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.517 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.732 ' H ' ' C ' ' A' ' 2' ' ' DHA . 2.5 mm? -92.58 -13.96 28.95 Favored 'General case' 0 CA--C 1.532 0.25 0 N-CA-C 112.847 0.684 . . . . 0.0 112.847 -178.199 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.976 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.976 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.1 pp 141.14 -50.54 0.01 OUTLIER 'General case' 0 CA--C 1.519 -0.23 0 CA-C-N 113.116 -1.856 . . . . 0.0 109.886 178.813 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.6 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -35.56 -21.11 0.0 OUTLIER 'General case' 0 C--N 1.314 -0.945 0 CA-C-N 114.13 -1.395 . . . . 0.0 111.353 179.472 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.643 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.323 -0.557 0 CA-C-O 117.959 -1.02 . . . . 0.0 110.693 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 . . . . . 0 N--CA 1.49 1.553 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.839 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.839 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.437 HD23 ' O ' ' A' ' 4' ' ' LEU . 0.4 OUTLIER -97.95 -9.97 25.29 Favored 'General case' 0 CA--C 1.535 0.376 0 N-CA-C 112.616 0.599 . . . . 0.0 112.616 -178.417 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.972 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.972 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.3 pp 139.57 -49.33 0.01 OUTLIER 'General case' 0 CA--C 1.519 -0.249 0 CA-C-N 112.942 -1.936 . . . . 0.0 109.454 179.569 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.603 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -40.13 -42.01 1.37 Allowed 'General case' 0 C--N 1.318 -0.78 0 CA-C-N 114.037 -1.438 . . . . 0.0 111.045 179.099 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.55 0 CA-C-O 117.986 -1.007 . . . . 0.0 110.622 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' PHE . . . . . 0.775 ' CD1' ' N ' ' A' ' 2' ' ' DHA . 65.3 t80 . . . . . 0 N--CA 1.492 1.651 0 N-CA-C 109.363 -0.606 . . . . 0.0 109.363 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.775 ' N ' ' CD1' ' A' ' 1' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.757 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.595 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.5 OUTLIER -92.39 -13.89 29.45 Favored 'General case' 0 CA--C 1.531 0.245 0 N-CA-C 112.645 0.609 . . . . 0.0 112.645 -178.287 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.971 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.971 HD23 ' O ' ' A' ' 5' ' ' DHA . 0.9 OUTLIER 144.13 -52.38 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 112.957 -1.929 . . . . 0.0 109.688 178.975 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.576 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.3 m -34.54 -37.46 0.06 Allowed 'General case' 0 C--N 1.316 -0.865 0 CA-C-N 114.17 -1.377 . . . . 0.0 111.012 179.016 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.608 0 CA-C-O 118.003 -0.998 . . . . 0.0 110.477 179.841 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 79.3 m-85 . . . . . 0 N--CA 1.491 1.598 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.631 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.61 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.756 HD23 ' O ' ' A' ' 4' ' ' LEU . 7.6 tt -95.77 -11.24 27.25 Favored 'General case' 0 N--CA 1.466 0.335 0 N-CA-C 112.832 0.679 . . . . 0.0 112.832 -178.209 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.978 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.978 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.3 pp 138.17 -44.97 0.01 OUTLIER 'General case' 0 CA--C 1.519 -0.225 0 CA-C-N 113.224 -1.807 . . . . 0.0 109.865 179.305 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.566 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -44.42 -0.74 0.0 OUTLIER 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.207 -1.36 . . . . 0.0 112.087 179.784 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.694 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.43 0 CA-C-O 118.001 -1.0 . . . . 0.0 110.878 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 19.8 m-85 . . . . . 0 N--CA 1.489 1.516 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.81 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.81 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.464 ' H ' ' C ' ' A' ' 2' ' ' DHA . 2.0 tt -95.37 -10.99 28.5 Favored 'General case' 0 CA--C 1.536 0.418 0 N-CA-C 112.645 0.609 . . . . 0.0 112.645 -178.2 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.965 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.965 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.2 pp 141.23 -50.68 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 113.05 -1.887 . . . . 0.0 109.605 179.292 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.604 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -36.41 -46.87 0.57 Allowed 'General case' 0 C--N 1.314 -0.947 0 CA-C-N 113.998 -1.456 . . . . 0.0 111.19 179.243 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.615 0 CA-C-O 118.029 -0.986 . . . . 0.0 110.635 179.929 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 35.0 m-85 . . . . . 0 N--CA 1.49 1.555 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.76 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.76 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.573 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.5 OUTLIER -97.2 -11.47 24.19 Favored 'General case' 0 CA--C 1.534 0.363 0 N-CA-C 112.555 0.576 . . . . 0.0 112.555 -178.369 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.991 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.991 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.3 pp 138.12 -47.18 0.01 OUTLIER 'General case' 0 CA--C 1.518 -0.268 0 CA-C-N 113.158 -1.837 . . . . 0.0 109.644 179.335 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.584 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -42.06 -8.21 0.01 OUTLIER 'General case' 0 C--N 1.317 -0.838 0 CA-C-N 114.022 -1.444 . . . . 0.0 111.525 179.625 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.666 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.219 -0.528 0 CA-C-O 117.993 -1.004 . . . . 0.0 110.822 179.682 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 3.3 t80 . . . . . 0 N--CA 1.489 1.517 0 N-CA-C 109.448 -0.575 . . . . 0.0 109.448 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.909 ' H2 ' HD12 ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.61 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.909 HD12 ' H2 ' ' A' ' 2' ' ' DHA . 0.0 OUTLIER -95.84 -11.91 26.07 Favored 'General case' 0 N--CA 1.468 0.442 0 C-N-CA 120.025 -0.67 . . . . 0.0 112.618 -178.899 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.98 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.98 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.2 pp 139.95 -49.12 0.01 OUTLIER 'General case' 0 CA--C 1.517 -0.312 0 CA-C-N 113.133 -1.849 . . . . 0.0 109.729 179.188 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.583 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.3 m -39.72 -12.01 0.01 OUTLIER 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.17 -1.377 . . . . 0.0 111.152 179.351 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.688 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.501 0 CA-C-O 117.967 -1.016 . . . . 0.0 110.88 179.759 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 . . . . . 0 N--CA 1.489 1.514 0 N-CA-C 109.516 -0.55 . . . . 0.0 109.516 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.676 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.636 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.676 ' H ' ' C ' ' A' ' 2' ' ' DHA . 2.5 mm? -96.86 -10.43 26.55 Favored 'General case' 0 CA--C 1.534 0.341 0 N-CA-C 112.821 0.675 . . . . 0.0 112.821 -177.902 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.982 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.982 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.5 pp 136.15 -47.03 0.01 OUTLIER 'General case' 0 CA--C 1.52 -0.187 0 CA-C-N 113.264 -1.789 . . . . 0.0 109.989 178.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.601 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 0.9 OUTLIER -38.54 -36.46 0.25 Allowed 'General case' 0 C--N 1.316 -0.886 0 CA-C-N 113.952 -1.476 . . . . 0.0 111.982 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.65 0 CA-C-O 117.924 -1.036 . . . . 0.0 110.793 -179.632 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.492 1.643 0 N-CA-C 109.397 -0.594 . . . . 0.0 109.397 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.739 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.511 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.739 ' H ' ' C ' ' A' ' 2' ' ' DHA . 2.4 mm? -96.98 -9.89 27.34 Favored 'General case' 0 CA--C 1.535 0.389 0 N-CA-C 112.708 0.633 . . . . 0.0 112.708 -178.208 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.986 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.986 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.5 pp 135.26 -46.56 0.01 OUTLIER 'General case' 0 CA--C 1.518 -0.279 0 CA-C-N 113.327 -1.761 . . . . 0.0 109.671 179.04 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.601 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 0.9 OUTLIER -39.75 -13.8 0.01 OUTLIER 'General case' 0 C--N 1.315 -0.926 0 CA-C-N 113.997 -1.456 . . . . 0.0 111.223 179.486 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.651 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.471 0 CA-C-O 118.002 -0.999 . . . . 0.0 110.604 -179.763 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 . . . . . 0 N--CA 1.492 1.636 0 N-CA-C 109.452 -0.573 . . . . 0.0 109.452 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' DHA . . . . . 0.735 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' DAL . . . . . 0.471 ' O ' ' HB2' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 1.013 HD13 ' O ' ' A' ' 4' ' ' LEU . 3.3 tm? -94.99 -13.96 24.8 Favored 'General case' 0 CA--C 1.535 0.37 0 N-CA-C 112.515 0.561 . . . . 0.0 112.515 -178.284 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' DHA . . . . . 0.972 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.972 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.3 pp 138.36 -44.6 0.01 OUTLIER 'General case' 0 CA--C 1.519 -0.242 0 CA-C-N 113.293 -1.776 . . . . 0.0 109.951 179.417 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' CYS . . . . . 0.572 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -45.32 2.07 0.0 OUTLIER 'General case' 0 C--N 1.318 -0.777 0 CA-C-N 114.025 -1.443 . . . . 0.0 112.187 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.679 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.431 0 CA-C-O 117.979 -1.01 . . . . 0.0 110.668 179.776 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.649 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.4 pp . . . . . 0 CA--C 1.517 -0.301 0 CA-C-O 121.862 0.839 . . . . 0.0 109.376 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.617 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -41.24 -12.04 0.01 OUTLIER 'General case' 0 C--N 1.315 -0.914 0 CA-C-N 114.064 -1.425 . . . . 0.0 111.076 179.233 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.649 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.496 0 CA-C-O 117.931 -1.033 . . . . 0.0 110.86 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.597 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.1 pp . . . . . 0 CA--C 1.519 -0.239 0 CA-C-O 121.94 0.876 . . . . 0.0 109.574 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.597 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -37.68 -24.07 0.01 OUTLIER 'General case' 0 C--N 1.316 -0.87 0 CA-C-N 114.025 -1.443 . . . . 0.0 111.283 179.195 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.527 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.529 0 CA-C-O 117.999 -1.0 . . . . 0.0 110.735 -179.769 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.594 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.1 pp . . . . . 0 CA--C 1.518 -0.275 0 CA-C-O 121.808 0.813 . . . . 0.0 109.758 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.594 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -36.37 -45.4 0.48 Allowed 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 114.155 -1.384 . . . . 0.0 111.257 179.358 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.647 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.593 179.931 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.676 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.2 pp . . . . . 0 CA--C 1.519 -0.212 0 CA-C-O 121.823 0.821 . . . . 0.0 109.644 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.581 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -42.0 -8.11 0.01 OUTLIER 'General case' 0 C--N 1.316 -0.859 0 CA-C-N 114.126 -1.397 . . . . 0.0 111.441 179.498 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.676 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.745 179.768 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.715 ' C ' ' H ' ' A' ' 8' ' ' ALA . 1.4 pp . . . . . 0 CA--C 1.52 -0.202 0 CA-C-O 121.742 0.782 . . . . 0.0 109.881 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.598 ' O ' ' O ' ' A' ' 8' ' ' ALA . 1.2 m -47.21 5.62 0.0 OUTLIER 'General case' 0 C--N 1.317 -0.824 0 CA-C-N 114.184 -1.371 . . . . 0.0 112.335 179.896 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.715 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.322 -0.598 0 CA-C-O 118.125 -0.94 . . . . 0.0 110.879 179.728 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.643 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.1 pp . . . . . 0 CA--C 1.519 -0.23 0 CA-C-O 121.788 0.804 . . . . 0.0 109.886 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.6 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -35.56 -21.11 0.0 OUTLIER 'General case' 0 C--N 1.314 -0.945 0 CA-C-N 114.13 -1.395 . . . . 0.0 111.353 179.472 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.643 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.323 -0.557 0 CA-C-O 117.959 -1.02 . . . . 0.0 110.693 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.603 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.3 pp . . . . . 0 CA--C 1.519 -0.249 0 CA-C-O 121.921 0.867 . . . . 0.0 109.454 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.603 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -40.13 -42.01 1.37 Allowed 'General case' 0 C--N 1.318 -0.78 0 CA-C-N 114.037 -1.438 . . . . 0.0 111.045 179.099 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.55 0 CA-C-O 117.986 -1.007 . . . . 0.0 110.622 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.576 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 0.9 OUTLIER . . . . . 0 CA--C 1.518 -0.264 0 CA-C-O 121.776 0.798 . . . . 0.0 109.688 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.576 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.3 m -34.54 -37.46 0.06 Allowed 'General case' 0 C--N 1.316 -0.865 0 CA-C-N 114.17 -1.377 . . . . 0.0 111.012 179.016 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.608 0 CA-C-O 118.003 -0.998 . . . . 0.0 110.477 179.841 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.694 ' C ' ' H ' ' A' ' 8' ' ' ALA . 1.3 pp . . . . . 0 CA--C 1.519 -0.225 0 CA-C-O 121.737 0.779 . . . . 0.0 109.865 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.566 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -44.42 -0.74 0.0 OUTLIER 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.207 -1.36 . . . . 0.0 112.087 179.784 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.694 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.43 0 CA-C-O 118.001 -1.0 . . . . 0.0 110.878 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.604 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.2 pp . . . . . 0 CA--C 1.52 -0.189 0 CA-C-O 121.852 0.834 . . . . 0.0 109.605 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.604 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -36.41 -46.87 0.57 Allowed 'General case' 0 C--N 1.314 -0.947 0 CA-C-N 113.998 -1.456 . . . . 0.0 111.19 179.243 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.615 0 CA-C-O 118.029 -0.986 . . . . 0.0 110.635 179.929 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.666 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.3 pp . . . . . 0 CA--C 1.518 -0.268 0 CA-C-O 121.888 0.852 . . . . 0.0 109.644 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.584 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -42.06 -8.21 0.01 OUTLIER 'General case' 0 C--N 1.317 -0.838 0 CA-C-N 114.022 -1.444 . . . . 0.0 111.525 179.625 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.666 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.219 -0.528 0 CA-C-O 117.993 -1.004 . . . . 0.0 110.822 179.682 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.688 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.2 pp . . . . . 0 CA--C 1.517 -0.312 0 CA-C-O 121.792 0.806 . . . . 0.0 109.729 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.583 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.3 m -39.72 -12.01 0.01 OUTLIER 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.17 -1.377 . . . . 0.0 111.152 179.351 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.688 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.501 0 CA-C-O 117.967 -1.016 . . . . 0.0 110.88 179.759 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.601 ' HG ' ' H ' ' A' ' 7' ' ' CYS . 1.5 pp . . . . . 0 CA--C 1.52 -0.187 0 CA-C-O 121.897 0.856 . . . . 0.0 109.989 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.601 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 0.9 OUTLIER -38.54 -36.46 0.25 Allowed 'General case' 0 C--N 1.316 -0.886 0 CA-C-N 113.952 -1.476 . . . . 0.0 111.982 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.65 0 CA-C-O 117.924 -1.036 . . . . 0.0 110.793 -179.632 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.651 ' O ' ' N ' ' A' ' 8' ' ' ALA . 1.5 pp . . . . . 0 CA--C 1.518 -0.279 0 CA-C-O 121.939 0.876 . . . . 0.0 109.671 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.601 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 0.9 OUTLIER -39.75 -13.8 0.01 OUTLIER 'General case' 0 C--N 1.315 -0.926 0 CA-C-N 113.997 -1.456 . . . . 0.0 111.223 179.486 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.651 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.471 0 CA-C-O 118.002 -0.999 . . . . 0.0 110.604 -179.763 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.679 ' C ' ' H ' ' A' ' 8' ' ' ALA . 1.3 pp . . . . . 0 CA--C 1.519 -0.242 0 CA-C-O 121.869 0.842 . . . . 0.0 109.951 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' CYS . . . . . 0.572 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -45.32 2.07 0.0 OUTLIER 'General case' 0 C--N 1.318 -0.777 0 CA-C-N 114.025 -1.443 . . . . 0.0 112.187 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.679 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.431 0 CA-C-O 117.979 -1.01 . . . . 0.0 110.668 179.776 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . 0.779 ' HB3' HD11 ' A' ' 4' ' ' LEU . 97.2 m-85 . . . . . 0 N--CA 1.491 1.586 0 N-CA-C 109.509 -0.552 . . . . 0.0 109.509 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.841 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.841 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.779 HD11 ' HB3' ' A' ' 1' ' ' PHE . 0.2 OUTLIER -96.29 -12.79 23.99 Favored 'General case' 0 C--N 1.33 -0.281 0 N-CA-C 112.475 0.546 . . . . 0.0 112.475 -178.712 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.987 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.987 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.4 pp 137.53 -48.12 0.01 OUTLIER 'General case' 0 CA--C 1.517 -0.301 0 CA-C-N 113.178 -1.828 . . . . 0.0 109.376 179.221 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.617 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -41.24 -12.04 0.01 OUTLIER 'General case' 0 C--N 1.315 -0.914 0 CA-C-N 114.064 -1.425 . . . . 0.0 111.076 179.233 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.649 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.496 0 CA-C-O 117.931 -1.033 . . . . 0.0 110.86 179.679 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 10.5 m-85 . . . . . 0 N--CA 1.492 1.628 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.699 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.621 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.699 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.7 OUTLIER -94.83 -12.73 26.46 Favored 'General case' 0 CA--C 1.534 0.356 0 N-CA-C 112.758 0.651 . . . . 0.0 112.758 -178.164 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.972 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.972 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.1 pp 141.68 -50.51 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 113.071 -1.877 . . . . 0.0 109.574 179.116 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.597 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -37.68 -24.07 0.01 OUTLIER 'General case' 0 C--N 1.316 -0.87 0 CA-C-N 114.025 -1.443 . . . . 0.0 111.283 179.195 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.527 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.529 0 CA-C-O 117.999 -1.0 . . . . 0.0 110.735 -179.769 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . 0.566 ' CD1' ' O ' ' A' ' 1' ' ' PHE . 71.5 t80 . . . . . 0 N--CA 1.49 1.57 0 N-CA-C 109.445 -0.576 . . . . 0.0 109.445 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.779 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.779 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.506 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.6 OUTLIER -93.08 -13.32 28.72 Favored 'General case' 0 N--CA 1.465 0.276 0 N-CA-C 112.885 0.698 . . . . 0.0 112.885 -178.149 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.969 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.969 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.1 pp 142.11 -50.0 0.01 OUTLIER 'General case' 0 CA--C 1.518 -0.275 0 CA-C-N 112.992 -1.913 . . . . 0.0 109.758 178.923 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.594 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -36.37 -45.4 0.48 Allowed 'General case' 0 C--N 1.316 -0.873 0 CA-C-N 114.155 -1.384 . . . . 0.0 111.257 179.358 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.647 0 CA-C-O 117.993 -1.003 . . . . 0.0 110.593 179.931 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . 0.475 ' CD1' ' N ' ' A' ' 1' ' ' PHE . 12.1 p90 . . . . . 0 N--CA 1.491 1.586 0 N-CA-C 109.374 -0.602 . . . . 0.0 109.374 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.687 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.605 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 1.014 HD13 ' O ' ' A' ' 4' ' ' LEU . 3.3 tm? -95.49 -14.08 24.0 Favored 'General case' 0 CA--C 1.533 0.315 0 N-CA-C 112.28 0.474 . . . . 0.0 112.28 -178.248 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.973 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.973 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.2 pp 140.0 -47.62 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 113.123 -1.853 . . . . 0.0 109.644 179.218 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.581 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -42.0 -8.11 0.01 OUTLIER 'General case' 0 C--N 1.316 -0.859 0 CA-C-N 114.126 -1.397 . . . . 0.0 111.441 179.498 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.676 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.22 -0.463 0 CA-C-O 117.992 -1.004 . . . . 0.0 110.745 179.768 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 66.1 m-85 . . . . . 0 N--CA 1.489 1.524 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.752 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.752 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.574 ' H ' ' C ' ' A' ' 2' ' ' DHA . 3.8 mm? -96.91 -12.1 23.88 Favored 'General case' 0 CA--C 1.533 0.319 0 N-CA-C 112.65 0.611 . . . . 0.0 112.65 -178.365 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.973 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.973 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.4 pp 137.46 -43.86 0.01 OUTLIER 'General case' 0 CA--C 1.52 -0.202 0 CA-C-N 113.107 -1.86 . . . . 0.0 109.881 179.507 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.598 ' O ' ' O ' ' A' ' 8' ' ' ALA . 1.2 m -47.21 5.62 0.0 OUTLIER 'General case' 0 C--N 1.317 -0.824 0 CA-C-N 114.184 -1.371 . . . . 0.0 112.335 179.896 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.715 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.322 -0.598 0 CA-C-O 118.125 -0.94 . . . . 0.0 110.879 179.728 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . 0.433 ' CD2' ' N ' ' A' ' 1' ' ' PHE . 34.0 m-85 . . . . . 0 N--CA 1.491 1.607 0 N-CA-C 109.407 -0.59 . . . . 0.0 109.407 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.732 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.517 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.732 ' H ' ' C ' ' A' ' 2' ' ' DHA . 2.5 mm? -92.58 -13.96 28.95 Favored 'General case' 0 CA--C 1.532 0.25 0 N-CA-C 112.847 0.684 . . . . 0.0 112.847 -178.199 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.976 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.976 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.1 pp 141.14 -50.54 0.01 OUTLIER 'General case' 0 CA--C 1.519 -0.23 0 CA-C-N 113.116 -1.856 . . . . 0.0 109.886 178.813 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.6 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -35.56 -21.11 0.0 OUTLIER 'General case' 0 C--N 1.314 -0.945 0 CA-C-N 114.13 -1.395 . . . . 0.0 111.353 179.472 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.643 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.323 -0.557 0 CA-C-O 117.959 -1.02 . . . . 0.0 110.693 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 . . . . . 0 N--CA 1.49 1.553 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.839 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.839 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.437 HD23 ' O ' ' A' ' 4' ' ' LEU . 0.4 OUTLIER -97.95 -9.97 25.29 Favored 'General case' 0 CA--C 1.535 0.376 0 N-CA-C 112.616 0.599 . . . . 0.0 112.616 -178.417 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.972 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.972 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.3 pp 139.57 -49.33 0.01 OUTLIER 'General case' 0 CA--C 1.519 -0.249 0 CA-C-N 112.942 -1.936 . . . . 0.0 109.454 179.569 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.603 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -40.13 -42.01 1.37 Allowed 'General case' 0 C--N 1.318 -0.78 0 CA-C-N 114.037 -1.438 . . . . 0.0 111.045 179.099 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.55 0 CA-C-O 117.986 -1.007 . . . . 0.0 110.622 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . 0.775 ' CD1' ' N ' ' A' ' 2' ' ' DHA . 65.3 t80 . . . . . 0 N--CA 1.492 1.651 0 N-CA-C 109.363 -0.606 . . . . 0.0 109.363 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.775 ' N ' ' CD1' ' A' ' 1' ' ' PHE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.757 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.595 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.5 OUTLIER -92.39 -13.89 29.45 Favored 'General case' 0 CA--C 1.531 0.245 0 N-CA-C 112.645 0.609 . . . . 0.0 112.645 -178.287 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.971 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.971 HD23 ' O ' ' A' ' 5' ' ' DHA . 0.9 OUTLIER 144.13 -52.38 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 112.957 -1.929 . . . . 0.0 109.688 178.975 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.576 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.3 m -34.54 -37.46 0.06 Allowed 'General case' 0 C--N 1.316 -0.865 0 CA-C-N 114.17 -1.377 . . . . 0.0 111.012 179.016 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.608 0 CA-C-O 118.003 -0.998 . . . . 0.0 110.477 179.841 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 79.3 m-85 . . . . . 0 N--CA 1.491 1.598 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.631 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.61 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.756 HD23 ' O ' ' A' ' 4' ' ' LEU . 7.6 tt -95.77 -11.24 27.25 Favored 'General case' 0 N--CA 1.466 0.335 0 N-CA-C 112.832 0.679 . . . . 0.0 112.832 -178.209 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.978 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.978 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.3 pp 138.17 -44.97 0.01 OUTLIER 'General case' 0 CA--C 1.519 -0.225 0 CA-C-N 113.224 -1.807 . . . . 0.0 109.865 179.305 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.566 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -44.42 -0.74 0.0 OUTLIER 'General case' 0 C--N 1.317 -0.843 0 CA-C-N 114.207 -1.36 . . . . 0.0 112.087 179.784 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.694 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.43 0 CA-C-O 118.001 -1.0 . . . . 0.0 110.878 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 19.8 m-85 . . . . . 0 N--CA 1.489 1.516 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.81 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.81 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.464 ' H ' ' C ' ' A' ' 2' ' ' DHA . 2.0 tt -95.37 -10.99 28.5 Favored 'General case' 0 CA--C 1.536 0.418 0 N-CA-C 112.645 0.609 . . . . 0.0 112.645 -178.2 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.965 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.965 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.2 pp 141.23 -50.68 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 113.05 -1.887 . . . . 0.0 109.605 179.292 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.604 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -36.41 -46.87 0.57 Allowed 'General case' 0 C--N 1.314 -0.947 0 CA-C-N 113.998 -1.456 . . . . 0.0 111.19 179.243 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.615 0 CA-C-O 118.029 -0.986 . . . . 0.0 110.635 179.929 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 35.0 m-85 . . . . . 0 N--CA 1.49 1.555 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.76 ' O ' ' HB3' ' A' ' 3' ' ' DAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.76 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.573 ' H ' ' C ' ' A' ' 2' ' ' DHA . 0.5 OUTLIER -97.2 -11.47 24.19 Favored 'General case' 0 CA--C 1.534 0.363 0 N-CA-C 112.555 0.576 . . . . 0.0 112.555 -178.369 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.991 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.991 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.3 pp 138.12 -47.18 0.01 OUTLIER 'General case' 0 CA--C 1.518 -0.268 0 CA-C-N 113.158 -1.837 . . . . 0.0 109.644 179.335 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.584 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -42.06 -8.21 0.01 OUTLIER 'General case' 0 C--N 1.317 -0.838 0 CA-C-N 114.022 -1.444 . . . . 0.0 111.525 179.625 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.666 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.219 -0.528 0 CA-C-O 117.993 -1.004 . . . . 0.0 110.822 179.682 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 3.3 t80 . . . . . 0 N--CA 1.489 1.517 0 N-CA-C 109.448 -0.575 . . . . 0.0 109.448 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.909 ' H2 ' HD12 ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.61 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.909 HD12 ' H2 ' ' A' ' 2' ' ' DHA . 0.0 OUTLIER -95.84 -11.91 26.07 Favored 'General case' 0 N--CA 1.468 0.442 0 C-N-CA 120.025 -0.67 . . . . 0.0 112.618 -178.899 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.98 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.98 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.2 pp 139.95 -49.12 0.01 OUTLIER 'General case' 0 CA--C 1.517 -0.312 0 CA-C-N 113.133 -1.849 . . . . 0.0 109.729 179.188 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.583 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.3 m -39.72 -12.01 0.01 OUTLIER 'General case' 0 C--N 1.317 -0.841 0 CA-C-N 114.17 -1.377 . . . . 0.0 111.152 179.351 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.688 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.501 0 CA-C-O 117.967 -1.016 . . . . 0.0 110.88 179.759 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 . . . . . 0 N--CA 1.489 1.514 0 N-CA-C 109.516 -0.55 . . . . 0.0 109.516 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.676 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.636 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.676 ' H ' ' C ' ' A' ' 2' ' ' DHA . 2.5 mm? -96.86 -10.43 26.55 Favored 'General case' 0 CA--C 1.534 0.341 0 N-CA-C 112.821 0.675 . . . . 0.0 112.821 -177.902 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.982 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.982 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.5 pp 136.15 -47.03 0.01 OUTLIER 'General case' 0 CA--C 1.52 -0.187 0 CA-C-N 113.264 -1.789 . . . . 0.0 109.989 178.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.601 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 0.9 OUTLIER -38.54 -36.46 0.25 Allowed 'General case' 0 C--N 1.316 -0.886 0 CA-C-N 113.952 -1.476 . . . . 0.0 111.982 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.65 0 CA-C-O 117.924 -1.036 . . . . 0.0 110.793 -179.632 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.492 1.643 0 N-CA-C 109.397 -0.594 . . . . 0.0 109.397 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.739 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.511 ' HB3' ' O ' ' A' ' 2' ' ' DHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.739 ' H ' ' C ' ' A' ' 2' ' ' DHA . 2.4 mm? -96.98 -9.89 27.34 Favored 'General case' 0 CA--C 1.535 0.389 0 N-CA-C 112.708 0.633 . . . . 0.0 112.708 -178.208 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.986 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.986 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.5 pp 135.26 -46.56 0.01 OUTLIER 'General case' 0 CA--C 1.518 -0.279 0 CA-C-N 113.327 -1.761 . . . . 0.0 109.671 179.04 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.601 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 0.9 OUTLIER -39.75 -13.8 0.01 OUTLIER 'General case' 0 C--N 1.315 -0.926 0 CA-C-N 113.997 -1.456 . . . . 0.0 111.223 179.486 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.651 ' N ' ' O ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.471 0 CA-C-O 118.002 -0.999 . . . . 0.0 110.604 -179.763 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 . . . . . 0 N--CA 1.492 1.636 0 N-CA-C 109.452 -0.573 . . . . 0.0 109.452 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' DHA . . . . . 0.735 ' C ' ' H ' ' A' ' 4' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' DAL . . . . . 0.471 ' O ' ' HB2' ' A' ' 7' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 1.013 HD13 ' O ' ' A' ' 4' ' ' LEU . 3.3 tm? -94.99 -13.96 24.8 Favored 'General case' 0 CA--C 1.535 0.37 0 N-CA-C 112.515 0.561 . . . . 0.0 112.515 -178.284 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' DHA . . . . . 0.972 ' O ' HD23 ' A' ' 6' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.972 HD23 ' O ' ' A' ' 5' ' ' DHA . 1.3 pp 138.36 -44.6 0.01 OUTLIER 'General case' 0 CA--C 1.519 -0.242 0 CA-C-N 113.293 -1.776 . . . . 0.0 109.951 179.417 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' CYS . . . . . 0.572 ' H ' ' HG ' ' A' ' 6' ' ' LEU . 1.2 m -45.32 2.07 0.0 OUTLIER 'General case' 0 C--N 1.318 -0.777 0 CA-C-N 114.025 -1.443 . . . . 0.0 112.187 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.679 ' H ' ' C ' ' A' ' 6' ' ' LEU . . . . . . . . 0 C--O 1.221 -0.431 0 CA-C-O 117.979 -1.01 . . . . 0.0 110.668 179.776 . . . . . . . . 1 1 . 1 stop_ save_