data_1ale_residue save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID ? _Software.ID 1 _Software.Name MolProbity _Software.Version 4.0 _Software.Details . save_ save_CYRANGE _Software.Sf_category software _Software.Sf_framecode CYRANGE _Software.Entry_ID ? _Software.ID 2 _Software.Name CYRANGE _Software.Version 2.0 _Software.Details . save_ save_Structure_validation_residue _Structure_validation_residue.Sf_category structure_validation _Structure_validation_residue.Sf_framecode Structure_validation_residue _Structure_validation_residue.Entry_ID ? _Structure_validation_residue.List_ID 1 _Structure_validation_residue.PDB_accession_code 1ale _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.565 0 CA-C-O 122.131 0.967 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 51.11 37.22 17.52 Favored 'General case' 0 C--N 1.319 -0.731 0 CA-C-O 122.681 1.229 . . . . 0.0 110.5 -174.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -80.09 -17.82 51.6 Favored 'General case' 0 C--O 1.247 0.929 0 CA-C-N 115.265 -0.88 . . . . 0.0 112.605 -174.869 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.2 mmtm -77.15 -32.76 56.54 Favored 'General case' 0 C--N 1.318 -0.782 0 CA-C-O 122.074 0.94 . . . . 0.0 110.91 179.593 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.414 HD12 ' HA ' ' A' ' 5' ' ' LEU . 1.6 mm? -82.91 -39.36 21.6 Favored 'General case' 0 C--N 1.321 -0.67 0 CA-C-O 121.926 0.87 . . . . 0.0 111.249 -179.565 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.59 -39.79 70.32 Favored 'General case' 0 C--N 1.32 -0.692 0 CA-C-O 122.088 0.946 . . . . 0.0 111.119 -175.862 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -65.32 -25.37 67.58 Favored 'General case' 0 C--O 1.244 0.787 0 CA-C-O 121.443 0.64 . . . . 0.0 111.487 174.368 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 22.9 t80 -71.65 -40.26 69.82 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-O 122.209 1.004 . . . . 0.0 111.162 -176.304 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.58 -17.33 72.71 Favored Glycine 0 C--O 1.244 0.76 0 CA-C-N 115.831 -0.622 . . . . 0.0 112.692 177.306 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -77.6 -20.02 54.63 Favored 'General case' 0 C--O 1.244 0.786 0 O-C-N 121.444 -1.033 . . . . 0.0 112.295 174.374 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.25 -48.82 16.51 Favored 'General case' 0 C--N 1.318 -0.786 0 CA-C-O 122.442 1.115 . . . . 0.0 110.54 173.665 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.868 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 9.5 tt -52.45 -47.56 66.36 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-O 121.732 0.777 . . . . 0.0 111.977 175.368 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -63.83 -54.34 36.52 Favored 'General case' 0 C--N 1.319 -0.734 0 CA-C-O 122.567 1.175 . . . . 0.0 110.507 -178.757 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -46.39 -25.35 0.64 Allowed 'General case' 0 C--O 1.246 0.894 0 CA-C-N 115.653 -0.703 . . . . 0.0 112.042 173.855 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.868 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 0.0 OUTLIER -56.1 -55.61 30.89 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-O 121.83 0.824 . . . . 0.0 111.098 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.32 -0.703 0 CA-C-O 122.194 0.997 . . . . 0.0 111.654 -177.594 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.24 0.57 0 CA-C-O 122.11 0.957 . . . . 0.0 111.12 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.426 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 1.0 OUTLIER 51.58 39.03 24.0 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 122.818 1.294 . . . . 0.0 110.436 -174.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -83.42 -14.82 51.78 Favored 'General case' 0 C--O 1.248 0.979 0 CA-C-N 115.234 -0.894 . . . . 0.0 112.663 -176.316 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.65 -32.25 53.14 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-O 122.053 0.93 . . . . 0.0 110.908 174.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.43 HD12 ' HA ' ' A' ' 5' ' ' LEU . 1.0 OUTLIER -77.41 -37.71 51.3 Favored 'General case' 0 C--N 1.321 -0.671 0 CA-C-O 121.902 0.858 . . . . 0.0 111.062 178.012 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.426 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 13.2 mtpt -70.9 -39.36 72.82 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-O 122.096 0.951 . . . . 0.0 111.124 -176.65 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -62.93 -27.93 69.71 Favored 'General case' 0 C--N 1.32 -0.684 0 CA-C-O 121.634 0.73 . . . . 0.0 111.251 174.569 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.8 t80 -72.27 -40.68 67.45 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-O 122.173 0.987 . . . . 0.0 111.19 -174.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.72 -20.67 76.01 Favored Glycine 0 C--O 1.244 0.74 0 CA-C-N 115.826 -0.624 . . . . 0.0 112.488 178.186 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -76.17 -19.14 58.72 Favored 'General case' 0 C--O 1.243 0.74 0 O-C-N 121.517 -0.99 . . . . 0.0 112.344 174.535 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.08 -48.55 17.51 Favored 'General case' 0 C--N 1.318 -0.787 0 CA-C-O 122.542 1.163 . . . . 0.0 110.549 173.613 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 27.1 tp -51.71 -47.99 63.75 Favored 'General case' 0 C--N 1.321 -0.631 0 CA-C-N 115.468 -0.787 . . . . 0.0 112.254 174.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 6.6 mt-10 -65.42 -52.18 55.11 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-O 122.575 1.178 . . . . 0.0 110.483 -177.893 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -48.8 -28.09 3.44 Favored 'General case' 0 C--O 1.245 0.853 0 CA-C-N 115.568 -0.742 . . . . 0.0 112.012 173.497 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.439 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.6 OUTLIER -55.09 -46.89 75.52 Favored 'General case' 0 C--N 1.319 -0.739 0 CA-C-O 121.692 0.758 . . . . 0.0 111.077 -175.356 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . 0.439 ' N ' ' CG ' ' A' ' 15' ' ' LYS . . . . . . . . 0 C--N 1.32 -0.706 0 CA-C-O 121.984 0.897 . . . . 0.0 111.031 -177.177 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.239 0.551 0 CA-C-O 122.067 0.937 . . . . 0.0 111.028 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.465 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 0.9 OUTLIER 52.19 38.71 25.23 Favored 'General case' 0 C--N 1.319 -0.718 0 CA-C-O 122.879 1.324 . . . . 0.0 110.516 -174.92 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -81.81 -11.33 59.02 Favored 'General case' 0 C--O 1.246 0.912 0 CA-C-N 115.263 -0.88 . . . . 0.0 112.731 -175.606 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.9 mmtm -78.85 -32.61 46.14 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-O 121.952 0.882 . . . . 0.0 111.08 175.506 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.443 HD12 ' HA ' ' A' ' 5' ' ' LEU . 0.5 OUTLIER -85.96 -29.3 23.66 Favored 'General case' 0 C--N 1.32 -0.697 0 CA-C-O 121.808 0.813 . . . . 0.0 111.514 -178.466 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.465 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 3.4 mtpt -77.01 -44.19 31.86 Favored 'General case' 0 C--N 1.319 -0.728 0 CA-C-O 121.886 0.85 . . . . 0.0 111.515 178.481 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -63.72 -23.11 67.24 Favored 'General case' 0 C--O 1.243 0.753 0 CA-C-O 121.506 0.67 . . . . 0.0 111.409 174.093 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -65.98 -41.58 90.93 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 122.148 0.975 . . . . 0.0 111.217 178.699 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.65 -20.96 76.17 Favored Glycine 0 C--O 1.243 0.713 0 CA-C-N 115.805 -0.634 . . . . 0.0 112.623 179.547 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 49.3 t-20 -76.17 -18.24 59.18 Favored 'General case' 0 C--N 1.319 -0.727 0 O-C-N 121.564 -0.963 . . . . 0.0 112.522 174.909 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.51 -47.83 18.57 Favored 'General case' 0 C--N 1.318 -0.795 0 CA-C-O 122.379 1.085 . . . . 0.0 110.491 173.357 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.492 ' O ' ' HG2' ' A' ' 15' ' ' LYS . 1.0 OUTLIER -51.3 -48.56 62.26 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-O 121.675 0.75 . . . . 0.0 112.158 174.456 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -67.17 -47.92 69.54 Favored 'General case' 0 C--N 1.319 -0.729 0 CA-C-O 122.53 1.157 . . . . 0.0 110.507 -176.399 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -26.76 18.37 Favored 'General case' 0 C--O 1.245 0.851 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.996 173.495 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.666 ' HZ2' ' HB2' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -71.25 -34.85 71.12 Favored 'General case' 0 C--N 1.318 -0.784 0 CA-C-O 121.8 0.809 . . . . 0.0 111.565 -174.014 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.724 0 CA-C-O 122.247 1.022 . . . . 0.0 111.012 -178.303 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.58 0 CA-C-O 122.039 0.923 . . . . 0.0 111.126 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.548 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 1.0 OUTLIER 50.98 38.53 20.63 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-O 122.929 1.347 . . . . 0.0 110.357 -174.836 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -82.85 -15.01 53.2 Favored 'General case' 0 C--O 1.246 0.901 0 CA-C-N 115.14 -0.936 . . . . 0.0 112.645 -176.279 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.5 mmtp -77.32 -32.96 55.63 Favored 'General case' 0 C--N 1.318 -0.774 0 CA-C-O 122.113 0.959 . . . . 0.0 110.876 175.212 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -81.41 -29.87 33.76 Favored 'General case' 0 C--N 1.32 -0.68 0 CA-C-O 121.827 0.822 . . . . 0.0 111.318 -179.905 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.548 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 0.7 OUTLIER -72.81 -38.99 67.01 Favored 'General case' 0 C--N 1.319 -0.718 0 CA-C-O 121.993 0.902 . . . . 0.0 111.579 177.213 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.84 -37.79 66.61 Favored 'General case' 0 C--N 1.319 -0.723 0 CA-C-O 123.139 1.447 . . . . 0.0 109.764 173.519 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.9 t80 -66.7 -40.0 88.28 Favored 'General case' 0 CA--C 1.51 -0.567 0 CA-C-N 114.875 -1.057 . . . . 0.0 111.312 -174.79 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.75 -21.5 74.96 Favored Glycine 0 C--O 1.244 0.724 0 CA-C-N 115.84 -0.618 . . . . 0.0 112.696 179.35 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 21.4 t-20 -76.52 -19.55 57.84 Favored 'General case' 0 C--N 1.318 -0.766 0 O-C-N 121.551 -0.97 . . . . 0.0 112.459 174.868 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -76.97 -47.48 20.7 Favored 'General case' 0 C--N 1.318 -0.778 0 CA-C-O 122.351 1.072 . . . . 0.0 110.618 173.618 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.762 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 6.2 tt -51.82 -48.86 63.71 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-O 121.64 0.733 . . . . 0.0 112.187 174.594 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -65.01 -53.31 48.13 Favored 'General case' 0 C--N 1.32 -0.71 0 CA-C-O 122.552 1.167 . . . . 0.0 110.441 -177.673 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -47.62 -27.57 1.94 Allowed 'General case' 0 C--O 1.245 0.85 0 CA-C-N 115.623 -0.717 . . . . 0.0 111.692 173.172 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.762 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 11.1 mmtt -60.81 -48.15 83.11 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-O 121.959 0.885 . . . . 0.0 111.315 -174.673 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.32 -0.676 0 CA-C-O 122.419 1.105 . . . . 0.0 110.951 -175.662 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.569 0 CA-C-O 122.113 0.958 . . . . 0.0 111.151 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 51.45 38.82 23.0 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-O 122.547 1.165 . . . . 0.0 110.524 -175.463 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -77.94 -16.02 58.51 Favored 'General case' 0 C--O 1.248 0.976 0 CA-C-N 115.322 -0.854 . . . . 0.0 112.702 -175.786 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.27 -32.76 43.75 Favored 'General case' 0 C--N 1.318 -0.79 0 CA-C-O 121.867 0.841 . . . . 0.0 111.068 178.631 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -84.32 -31.95 24.56 Favored 'General case' 0 C--N 1.32 -0.693 0 CA-C-O 121.902 0.858 . . . . 0.0 111.309 -178.55 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -75.85 -42.11 50.47 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-O 121.867 0.841 . . . . 0.0 111.659 -179.794 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 21.5 mm-40 -62.83 -24.54 67.82 Favored 'General case' 0 C--O 1.243 0.745 0 CA-C-O 121.599 0.714 . . . . 0.0 111.256 174.452 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -68.84 -43.45 75.43 Favored 'General case' 0 C--N 1.32 -0.712 0 CA-C-O 121.916 0.865 . . . . 0.0 111.507 179.6 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.9 -20.31 76.0 Favored Glycine 0 C--O 1.244 0.721 0 CA-C-N 115.967 -0.561 . . . . 0.0 112.417 179.143 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 25.1 t30 -77.19 -19.18 57.08 Favored 'General case' 0 C--O 1.243 0.755 0 O-C-N 121.606 -0.938 . . . . 0.0 112.332 174.51 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.04 -48.17 18.59 Favored 'General case' 0 C--N 1.318 -0.772 0 CA-C-O 122.444 1.116 . . . . 0.0 110.549 173.515 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.869 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 0.5 OUTLIER -51.84 -48.41 63.96 Favored 'General case' 0 C--N 1.321 -0.656 0 CA-C-N 115.55 -0.75 . . . . 0.0 112.155 174.89 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -64.11 -54.16 38.21 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-O 122.57 1.176 . . . . 0.0 110.398 -178.408 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -47.26 -26.11 1.13 Allowed 'General case' 0 C--O 1.245 0.862 0 CA-C-N 115.613 -0.721 . . . . 0.0 112.185 173.876 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.869 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -52.07 -49.77 62.85 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-O 121.759 0.79 . . . . 0.0 111.385 -176.161 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.732 0 CA-C-O 121.958 0.885 . . . . 0.0 111.096 -179.055 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.565 0 CA-C-O 122.131 0.967 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 51.11 37.22 17.52 Favored 'General case' 0 C--N 1.319 -0.731 0 CA-C-O 122.681 1.229 . . . . 0.0 110.5 -174.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -80.09 -17.82 51.6 Favored 'General case' 0 C--O 1.247 0.929 0 CA-C-N 115.265 -0.88 . . . . 0.0 112.605 -174.869 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.2 mmtm -77.15 -32.76 56.54 Favored 'General case' 0 C--N 1.318 -0.782 0 CA-C-O 122.074 0.94 . . . . 0.0 110.91 179.593 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.414 HD12 ' HA ' ' A' ' 5' ' ' LEU . 1.6 mm? -82.91 -39.36 21.6 Favored 'General case' 0 C--N 1.321 -0.67 0 CA-C-O 121.926 0.87 . . . . 0.0 111.249 -179.565 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.59 -39.79 70.32 Favored 'General case' 0 C--N 1.32 -0.692 0 CA-C-O 122.088 0.946 . . . . 0.0 111.119 -175.862 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -65.32 -25.37 67.58 Favored 'General case' 0 C--O 1.244 0.787 0 CA-C-O 121.443 0.64 . . . . 0.0 111.487 174.368 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 22.9 t80 -71.65 -40.26 69.82 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-O 122.209 1.004 . . . . 0.0 111.162 -176.304 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.58 -17.33 72.71 Favored Glycine 0 C--O 1.244 0.76 0 CA-C-N 115.831 -0.622 . . . . 0.0 112.692 177.306 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -77.6 -20.02 54.63 Favored 'General case' 0 C--O 1.244 0.786 0 O-C-N 121.444 -1.033 . . . . 0.0 112.295 174.374 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.25 -48.82 16.51 Favored 'General case' 0 C--N 1.318 -0.786 0 CA-C-O 122.442 1.115 . . . . 0.0 110.54 173.665 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.868 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 9.5 tt -52.45 -47.56 66.36 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-O 121.732 0.777 . . . . 0.0 111.977 175.368 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -63.83 -54.34 36.52 Favored 'General case' 0 C--N 1.319 -0.734 0 CA-C-O 122.567 1.175 . . . . 0.0 110.507 -178.757 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -46.39 -25.35 0.64 Allowed 'General case' 0 C--O 1.246 0.894 0 CA-C-N 115.653 -0.703 . . . . 0.0 112.042 173.855 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.868 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 0.0 OUTLIER -56.1 -55.61 30.89 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-O 121.83 0.824 . . . . 0.0 111.098 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -139.68 45.02 1.93 Allowed 'General case' 0 C--N 1.32 -0.703 0 CA-C-O 122.194 0.997 . . . . 0.0 111.654 -177.594 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.0 ttt-85 -92.3 -45.73 8.06 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-O 121.897 0.856 . . . . 0.0 110.749 174.259 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.27 2.146 0 CA-C-O 122.358 1.075 . . . . 0.0 111.518 -174.82 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.24 0.57 0 CA-C-O 122.11 0.957 . . . . 0.0 111.12 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.426 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 1.0 OUTLIER 51.58 39.03 24.0 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 122.818 1.294 . . . . 0.0 110.436 -174.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -83.42 -14.82 51.78 Favored 'General case' 0 C--O 1.248 0.979 0 CA-C-N 115.234 -0.894 . . . . 0.0 112.663 -176.316 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.65 -32.25 53.14 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-O 122.053 0.93 . . . . 0.0 110.908 174.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.43 HD12 ' HA ' ' A' ' 5' ' ' LEU . 1.0 OUTLIER -77.41 -37.71 51.3 Favored 'General case' 0 C--N 1.321 -0.671 0 CA-C-O 121.902 0.858 . . . . 0.0 111.062 178.012 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.426 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 13.2 mtpt -70.9 -39.36 72.82 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-O 122.096 0.951 . . . . 0.0 111.124 -176.65 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -62.93 -27.93 69.71 Favored 'General case' 0 C--N 1.32 -0.684 0 CA-C-O 121.634 0.73 . . . . 0.0 111.251 174.569 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.8 t80 -72.27 -40.68 67.45 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-O 122.173 0.987 . . . . 0.0 111.19 -174.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.72 -20.67 76.01 Favored Glycine 0 C--O 1.244 0.74 0 CA-C-N 115.826 -0.624 . . . . 0.0 112.488 178.186 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -76.17 -19.14 58.72 Favored 'General case' 0 C--O 1.243 0.74 0 O-C-N 121.517 -0.99 . . . . 0.0 112.344 174.535 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.08 -48.55 17.51 Favored 'General case' 0 C--N 1.318 -0.787 0 CA-C-O 122.542 1.163 . . . . 0.0 110.549 173.613 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 27.1 tp -51.71 -47.99 63.75 Favored 'General case' 0 C--N 1.321 -0.631 0 CA-C-N 115.468 -0.787 . . . . 0.0 112.254 174.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 6.6 mt-10 -65.42 -52.18 55.11 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-O 122.575 1.178 . . . . 0.0 110.483 -177.893 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -48.8 -28.09 3.44 Favored 'General case' 0 C--O 1.245 0.853 0 CA-C-N 115.568 -0.742 . . . . 0.0 112.012 173.497 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.439 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.6 OUTLIER -55.09 -46.89 75.52 Favored 'General case' 0 C--N 1.319 -0.739 0 CA-C-O 121.692 0.758 . . . . 0.0 111.077 -175.356 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.439 ' N ' ' CG ' ' A' ' 15' ' ' LYS . . . -148.58 46.74 1.03 Allowed 'General case' 0 C--N 1.32 -0.706 0 CA-C-O 121.984 0.897 . . . . 0.0 111.031 -177.177 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.1 ttp180 -154.27 35.1 0.42 Allowed 'General case' 0 C--N 1.32 -0.713 0 CA-C-O 121.931 0.872 . . . . 0.0 111.106 177.136 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.272 2.244 0 CA-C-O 121.828 0.823 . . . . 0.0 111.702 -176.498 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.239 0.551 0 CA-C-O 122.067 0.937 . . . . 0.0 111.028 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.465 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 0.9 OUTLIER 52.19 38.71 25.23 Favored 'General case' 0 C--N 1.319 -0.718 0 CA-C-O 122.879 1.324 . . . . 0.0 110.516 -174.92 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -81.81 -11.33 59.02 Favored 'General case' 0 C--O 1.246 0.912 0 CA-C-N 115.263 -0.88 . . . . 0.0 112.731 -175.606 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.9 mmtm -78.85 -32.61 46.14 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-O 121.952 0.882 . . . . 0.0 111.08 175.506 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.443 HD12 ' HA ' ' A' ' 5' ' ' LEU . 0.5 OUTLIER -85.96 -29.3 23.66 Favored 'General case' 0 C--N 1.32 -0.697 0 CA-C-O 121.808 0.813 . . . . 0.0 111.514 -178.466 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.465 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 3.4 mtpt -77.01 -44.19 31.86 Favored 'General case' 0 C--N 1.319 -0.728 0 CA-C-O 121.886 0.85 . . . . 0.0 111.515 178.481 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -63.72 -23.11 67.24 Favored 'General case' 0 C--O 1.243 0.753 0 CA-C-O 121.506 0.67 . . . . 0.0 111.409 174.093 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -65.98 -41.58 90.93 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 122.148 0.975 . . . . 0.0 111.217 178.699 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.65 -20.96 76.17 Favored Glycine 0 C--O 1.243 0.713 0 CA-C-N 115.805 -0.634 . . . . 0.0 112.623 179.547 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 49.3 t-20 -76.17 -18.24 59.18 Favored 'General case' 0 C--N 1.319 -0.727 0 O-C-N 121.564 -0.963 . . . . 0.0 112.522 174.909 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.51 -47.83 18.57 Favored 'General case' 0 C--N 1.318 -0.795 0 CA-C-O 122.379 1.085 . . . . 0.0 110.491 173.357 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.492 ' O ' ' HG2' ' A' ' 15' ' ' LYS . 1.0 OUTLIER -51.3 -48.56 62.26 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-O 121.675 0.75 . . . . 0.0 112.158 174.456 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -67.17 -47.92 69.54 Favored 'General case' 0 C--N 1.319 -0.729 0 CA-C-O 122.53 1.157 . . . . 0.0 110.507 -176.399 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -26.76 18.37 Favored 'General case' 0 C--O 1.245 0.851 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.996 173.495 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.666 ' HZ2' ' HB2' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -71.25 -34.85 71.12 Favored 'General case' 0 C--N 1.318 -0.784 0 CA-C-O 121.8 0.809 . . . . 0.0 111.565 -174.014 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -137.11 42.42 2.41 Favored 'General case' 0 C--N 1.319 -0.724 0 CA-C-O 122.247 1.022 . . . . 0.0 111.012 -178.303 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.43 30.07 0.76 Allowed 'General case' 0 C--N 1.32 -0.695 0 CA-C-O 121.914 0.864 . . . . 0.0 111.067 174.446 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.27 2.164 0 CA-C-O 122.046 0.927 . . . . 0.0 111.35 -174.784 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.58 0 CA-C-O 122.039 0.923 . . . . 0.0 111.126 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.548 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 1.0 OUTLIER 50.98 38.53 20.63 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-O 122.929 1.347 . . . . 0.0 110.357 -174.836 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -82.85 -15.01 53.2 Favored 'General case' 0 C--O 1.246 0.901 0 CA-C-N 115.14 -0.936 . . . . 0.0 112.645 -176.279 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.5 mmtp -77.32 -32.96 55.63 Favored 'General case' 0 C--N 1.318 -0.774 0 CA-C-O 122.113 0.959 . . . . 0.0 110.876 175.212 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 mm? -81.41 -29.87 33.76 Favored 'General case' 0 C--N 1.32 -0.68 0 CA-C-O 121.827 0.822 . . . . 0.0 111.318 -179.905 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.548 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 0.7 OUTLIER -72.81 -38.99 67.01 Favored 'General case' 0 C--N 1.319 -0.718 0 CA-C-O 121.993 0.902 . . . . 0.0 111.579 177.213 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.84 -37.79 66.61 Favored 'General case' 0 C--N 1.319 -0.723 0 CA-C-O 123.139 1.447 . . . . 0.0 109.764 173.519 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.9 t80 -66.7 -40.0 88.28 Favored 'General case' 0 CA--C 1.51 -0.567 0 CA-C-N 114.875 -1.057 . . . . 0.0 111.312 -174.79 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.75 -21.5 74.96 Favored Glycine 0 C--O 1.244 0.724 0 CA-C-N 115.84 -0.618 . . . . 0.0 112.696 179.35 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 21.4 t-20 -76.52 -19.55 57.84 Favored 'General case' 0 C--N 1.318 -0.766 0 O-C-N 121.551 -0.97 . . . . 0.0 112.459 174.868 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -76.97 -47.48 20.7 Favored 'General case' 0 C--N 1.318 -0.778 0 CA-C-O 122.351 1.072 . . . . 0.0 110.618 173.618 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.762 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 6.2 tt -51.82 -48.86 63.71 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-O 121.64 0.733 . . . . 0.0 112.187 174.594 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -65.01 -53.31 48.13 Favored 'General case' 0 C--N 1.32 -0.71 0 CA-C-O 122.552 1.167 . . . . 0.0 110.441 -177.673 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -47.62 -27.57 1.94 Allowed 'General case' 0 C--O 1.245 0.85 0 CA-C-N 115.623 -0.717 . . . . 0.0 111.692 173.172 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.762 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 11.1 mmtt -60.81 -48.15 83.11 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-O 121.959 0.885 . . . . 0.0 111.315 -174.673 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -131.87 42.14 3.19 Favored 'General case' 0 C--N 1.32 -0.676 0 CA-C-O 122.419 1.105 . . . . 0.0 110.951 -175.662 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.54 -43.92 22.13 Favored 'General case' 0 C--N 1.323 -0.566 0 CA-C-O 122.018 0.913 . . . . 0.0 110.77 174.221 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.269 2.13 0 CA-C-O 122.083 0.944 . . . . 0.0 111.457 -177.15 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.569 0 CA-C-O 122.113 0.958 . . . . 0.0 111.151 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 51.45 38.82 23.0 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-O 122.547 1.165 . . . . 0.0 110.524 -175.463 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -77.94 -16.02 58.51 Favored 'General case' 0 C--O 1.248 0.976 0 CA-C-N 115.322 -0.854 . . . . 0.0 112.702 -175.786 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.27 -32.76 43.75 Favored 'General case' 0 C--N 1.318 -0.79 0 CA-C-O 121.867 0.841 . . . . 0.0 111.068 178.631 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -84.32 -31.95 24.56 Favored 'General case' 0 C--N 1.32 -0.693 0 CA-C-O 121.902 0.858 . . . . 0.0 111.309 -178.55 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -75.85 -42.11 50.47 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-O 121.867 0.841 . . . . 0.0 111.659 -179.794 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 21.5 mm-40 -62.83 -24.54 67.82 Favored 'General case' 0 C--O 1.243 0.745 0 CA-C-O 121.599 0.714 . . . . 0.0 111.256 174.452 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -68.84 -43.45 75.43 Favored 'General case' 0 C--N 1.32 -0.712 0 CA-C-O 121.916 0.865 . . . . 0.0 111.507 179.6 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.9 -20.31 76.0 Favored Glycine 0 C--O 1.244 0.721 0 CA-C-N 115.967 -0.561 . . . . 0.0 112.417 179.143 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 25.1 t30 -77.19 -19.18 57.08 Favored 'General case' 0 C--O 1.243 0.755 0 O-C-N 121.606 -0.938 . . . . 0.0 112.332 174.51 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.04 -48.17 18.59 Favored 'General case' 0 C--N 1.318 -0.772 0 CA-C-O 122.444 1.116 . . . . 0.0 110.549 173.515 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.869 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 0.5 OUTLIER -51.84 -48.41 63.96 Favored 'General case' 0 C--N 1.321 -0.656 0 CA-C-N 115.55 -0.75 . . . . 0.0 112.155 174.89 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -64.11 -54.16 38.21 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-O 122.57 1.176 . . . . 0.0 110.398 -178.408 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -47.26 -26.11 1.13 Allowed 'General case' 0 C--O 1.245 0.862 0 CA-C-N 115.613 -0.721 . . . . 0.0 112.185 173.876 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.869 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -52.07 -49.77 62.85 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-O 121.759 0.79 . . . . 0.0 111.385 -176.161 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -157.97 53.35 0.46 Allowed 'General case' 0 C--N 1.319 -0.732 0 CA-C-O 121.958 0.885 . . . . 0.0 111.096 -179.055 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.4 ttt180 -71.35 -36.41 71.5 Favored 'General case' 0 C--N 1.32 -0.696 0 CA-C-O 121.828 0.823 . . . . 0.0 111.214 174.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.1 pt-20 . . . . . 0 C--O 1.27 2.169 0 CA-C-O 121.968 0.89 . . . . 0.0 111.431 -174.767 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.565 0 CA-C-O 122.131 0.967 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 51.11 37.22 17.52 Favored 'General case' 0 C--N 1.319 -0.731 0 CA-C-O 122.681 1.229 . . . . 0.0 110.5 -174.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -80.09 -17.82 51.6 Favored 'General case' 0 C--O 1.247 0.929 0 CA-C-N 115.265 -0.88 . . . . 0.0 112.605 -174.869 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.2 mmtm -77.15 -32.76 56.54 Favored 'General case' 0 C--N 1.318 -0.782 0 CA-C-O 122.074 0.94 . . . . 0.0 110.91 179.593 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.421 ' HA ' HD13 ' A' ' 5' ' ' LEU . 1.6 mm? -82.91 -39.36 21.6 Favored 'General case' 0 C--N 1.321 -0.67 0 CA-C-O 121.926 0.87 . . . . 0.0 111.249 -179.565 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.59 -39.79 70.32 Favored 'General case' 0 C--N 1.32 -0.692 0 CA-C-O 122.088 0.946 . . . . 0.0 111.119 -175.862 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -65.32 -25.37 67.58 Favored 'General case' 0 C--O 1.244 0.787 0 CA-C-O 121.443 0.64 . . . . 0.0 111.487 174.368 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 22.9 t80 -71.65 -40.26 69.82 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-O 122.209 1.004 . . . . 0.0 111.162 -176.304 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.58 -17.33 72.71 Favored Glycine 0 C--O 1.244 0.76 0 CA-C-N 115.831 -0.622 . . . . 0.0 112.692 177.306 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -77.6 -20.02 54.63 Favored 'General case' 0 C--O 1.244 0.786 0 O-C-N 121.444 -1.033 . . . . 0.0 112.295 174.374 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.25 -48.82 16.51 Favored 'General case' 0 C--N 1.318 -0.786 0 CA-C-O 122.442 1.115 . . . . 0.0 110.54 173.665 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.852 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 9.5 tt -52.45 -47.56 66.36 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-O 121.732 0.777 . . . . 0.0 111.977 175.368 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -63.83 -54.34 36.52 Favored 'General case' 0 C--N 1.319 -0.734 0 CA-C-O 122.567 1.175 . . . . 0.0 110.507 -178.757 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -46.39 -25.35 0.64 Allowed 'General case' 0 C--O 1.246 0.894 0 CA-C-N 115.653 -0.703 . . . . 0.0 112.042 173.855 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.852 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 0.0 OUTLIER -56.1 -55.61 30.89 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-O 121.83 0.824 . . . . 0.0 111.098 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.32 -0.703 0 CA-C-O 122.194 0.997 . . . . 0.0 111.654 -177.594 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.24 0.57 0 CA-C-O 122.11 0.957 . . . . 0.0 111.12 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 51.58 39.03 24.0 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 122.818 1.294 . . . . 0.0 110.436 -174.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -83.42 -14.82 51.78 Favored 'General case' 0 C--O 1.248 0.979 0 CA-C-N 115.234 -0.894 . . . . 0.0 112.663 -176.316 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.65 -32.25 53.14 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-O 122.053 0.93 . . . . 0.0 110.908 174.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.441 HD13 ' HA ' ' A' ' 5' ' ' LEU . 1.0 OUTLIER -77.41 -37.71 51.3 Favored 'General case' 0 C--N 1.321 -0.671 0 CA-C-O 121.902 0.858 . . . . 0.0 111.062 178.012 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 13.2 mtpt -70.9 -39.36 72.82 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-O 122.096 0.951 . . . . 0.0 111.124 -176.65 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -62.93 -27.93 69.71 Favored 'General case' 0 C--N 1.32 -0.684 0 CA-C-O 121.634 0.73 . . . . 0.0 111.251 174.569 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.8 t80 -72.27 -40.68 67.45 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-O 122.173 0.987 . . . . 0.0 111.19 -174.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.72 -20.67 76.01 Favored Glycine 0 C--O 1.244 0.74 0 CA-C-N 115.826 -0.624 . . . . 0.0 112.488 178.186 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -76.17 -19.14 58.72 Favored 'General case' 0 C--O 1.243 0.74 0 O-C-N 121.517 -0.99 . . . . 0.0 112.344 174.535 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.08 -48.55 17.51 Favored 'General case' 0 C--N 1.318 -0.787 0 CA-C-O 122.542 1.163 . . . . 0.0 110.549 173.613 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 27.1 tp -51.71 -47.99 63.75 Favored 'General case' 0 C--N 1.321 -0.631 0 CA-C-N 115.468 -0.787 . . . . 0.0 112.254 174.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 6.6 mt-10 -65.42 -52.18 55.11 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-O 122.575 1.178 . . . . 0.0 110.483 -177.893 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -48.8 -28.09 3.44 Favored 'General case' 0 C--O 1.245 0.853 0 CA-C-N 115.568 -0.742 . . . . 0.0 112.012 173.497 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.439 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.6 OUTLIER -55.09 -46.89 75.52 Favored 'General case' 0 C--N 1.319 -0.739 0 CA-C-O 121.692 0.758 . . . . 0.0 111.077 -175.356 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ALA . . . . . 0.439 ' N ' ' CG ' ' A' ' 15' ' ' LYS . . . . . . . . 0 C--N 1.32 -0.706 0 CA-C-O 121.984 0.897 . . . . 0.0 111.031 -177.177 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.239 0.551 0 CA-C-O 122.067 0.937 . . . . 0.0 111.028 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.436 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 0.9 OUTLIER 52.19 38.71 25.23 Favored 'General case' 0 C--N 1.319 -0.718 0 CA-C-O 122.879 1.324 . . . . 0.0 110.516 -174.92 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -81.81 -11.33 59.02 Favored 'General case' 0 C--O 1.246 0.912 0 CA-C-N 115.263 -0.88 . . . . 0.0 112.731 -175.606 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.9 mmtm -78.85 -32.61 46.14 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-O 121.952 0.882 . . . . 0.0 111.08 175.506 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.417 ' HA ' HD13 ' A' ' 5' ' ' LEU . 0.5 OUTLIER -85.96 -29.3 23.66 Favored 'General case' 0 C--N 1.32 -0.697 0 CA-C-O 121.808 0.813 . . . . 0.0 111.514 -178.466 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.436 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 3.4 mtpt -77.01 -44.19 31.86 Favored 'General case' 0 C--N 1.319 -0.728 0 CA-C-O 121.886 0.85 . . . . 0.0 111.515 178.481 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -63.72 -23.11 67.24 Favored 'General case' 0 C--O 1.243 0.753 0 CA-C-O 121.506 0.67 . . . . 0.0 111.409 174.093 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -65.98 -41.58 90.93 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 122.148 0.975 . . . . 0.0 111.217 178.699 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.65 -20.96 76.17 Favored Glycine 0 C--O 1.243 0.713 0 CA-C-N 115.805 -0.634 . . . . 0.0 112.623 179.547 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 49.3 t-20 -76.17 -18.24 59.18 Favored 'General case' 0 C--N 1.319 -0.727 0 O-C-N 121.564 -0.963 . . . . 0.0 112.522 174.909 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.51 -47.83 18.57 Favored 'General case' 0 C--N 1.318 -0.795 0 CA-C-O 122.379 1.085 . . . . 0.0 110.491 173.357 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.494 ' O ' ' HG2' ' A' ' 15' ' ' LYS . 1.0 OUTLIER -51.3 -48.56 62.26 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-O 121.675 0.75 . . . . 0.0 112.158 174.456 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -67.17 -47.92 69.54 Favored 'General case' 0 C--N 1.319 -0.729 0 CA-C-O 122.53 1.157 . . . . 0.0 110.507 -176.399 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -26.76 18.37 Favored 'General case' 0 C--O 1.245 0.851 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.996 173.495 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.536 ' NZ ' ' HB2' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -71.25 -34.85 71.12 Favored 'General case' 0 C--N 1.318 -0.784 0 CA-C-O 121.8 0.809 . . . . 0.0 111.565 -174.014 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.724 0 CA-C-O 122.247 1.022 . . . . 0.0 111.012 -178.303 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.58 0 CA-C-O 122.039 0.923 . . . . 0.0 111.126 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.522 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 1.0 OUTLIER 50.98 38.53 20.63 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-O 122.929 1.347 . . . . 0.0 110.357 -174.836 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -82.85 -15.01 53.2 Favored 'General case' 0 C--O 1.246 0.901 0 CA-C-N 115.14 -0.936 . . . . 0.0 112.645 -176.279 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.5 mmtp -77.32 -32.96 55.63 Favored 'General case' 0 C--N 1.318 -0.774 0 CA-C-O 122.113 0.959 . . . . 0.0 110.876 175.212 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.441 HD13 ' HA ' ' A' ' 5' ' ' LEU . 1.1 mm? -81.41 -29.87 33.76 Favored 'General case' 0 C--N 1.32 -0.68 0 CA-C-O 121.827 0.822 . . . . 0.0 111.318 -179.905 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.522 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 0.7 OUTLIER -72.81 -38.99 67.01 Favored 'General case' 0 C--N 1.319 -0.718 0 CA-C-O 121.993 0.902 . . . . 0.0 111.579 177.213 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.84 -37.79 66.61 Favored 'General case' 0 C--N 1.319 -0.723 0 CA-C-O 123.139 1.447 . . . . 0.0 109.764 173.519 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.9 t80 -66.7 -40.0 88.28 Favored 'General case' 0 CA--C 1.51 -0.567 0 CA-C-N 114.875 -1.057 . . . . 0.0 111.312 -174.79 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.75 -21.5 74.96 Favored Glycine 0 C--O 1.244 0.724 0 CA-C-N 115.84 -0.618 . . . . 0.0 112.696 179.35 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 21.4 t-20 -76.52 -19.55 57.84 Favored 'General case' 0 C--N 1.318 -0.766 0 O-C-N 121.551 -0.97 . . . . 0.0 112.459 174.868 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -76.97 -47.48 20.7 Favored 'General case' 0 C--N 1.318 -0.778 0 CA-C-O 122.351 1.072 . . . . 0.0 110.618 173.618 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.75 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 6.2 tt -51.82 -48.86 63.71 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-O 121.64 0.733 . . . . 0.0 112.187 174.594 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -65.01 -53.31 48.13 Favored 'General case' 0 C--N 1.32 -0.71 0 CA-C-O 122.552 1.167 . . . . 0.0 110.441 -177.673 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -47.62 -27.57 1.94 Allowed 'General case' 0 C--O 1.245 0.85 0 CA-C-N 115.623 -0.717 . . . . 0.0 111.692 173.172 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.75 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 11.1 mmtt -60.81 -48.15 83.11 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-O 121.959 0.885 . . . . 0.0 111.315 -174.673 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.32 -0.676 0 CA-C-O 122.419 1.105 . . . . 0.0 110.951 -175.662 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.569 0 CA-C-O 122.113 0.958 . . . . 0.0 111.151 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 51.45 38.82 23.0 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-O 122.547 1.165 . . . . 0.0 110.524 -175.463 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -77.94 -16.02 58.51 Favored 'General case' 0 C--O 1.248 0.976 0 CA-C-N 115.322 -0.854 . . . . 0.0 112.702 -175.786 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.27 -32.76 43.75 Favored 'General case' 0 C--N 1.318 -0.79 0 CA-C-O 121.867 0.841 . . . . 0.0 111.068 178.631 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.425 HD13 ' HA ' ' A' ' 5' ' ' LEU . 0.7 OUTLIER -84.32 -31.95 24.56 Favored 'General case' 0 C--N 1.32 -0.693 0 CA-C-O 121.902 0.858 . . . . 0.0 111.309 -178.55 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -75.85 -42.11 50.47 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-O 121.867 0.841 . . . . 0.0 111.659 -179.794 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 21.5 mm-40 -62.83 -24.54 67.82 Favored 'General case' 0 C--O 1.243 0.745 0 CA-C-O 121.599 0.714 . . . . 0.0 111.256 174.452 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -68.84 -43.45 75.43 Favored 'General case' 0 C--N 1.32 -0.712 0 CA-C-O 121.916 0.865 . . . . 0.0 111.507 179.6 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.9 -20.31 76.0 Favored Glycine 0 C--O 1.244 0.721 0 CA-C-N 115.967 -0.561 . . . . 0.0 112.417 179.143 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 25.1 t30 -77.19 -19.18 57.08 Favored 'General case' 0 C--O 1.243 0.755 0 O-C-N 121.606 -0.938 . . . . 0.0 112.332 174.51 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.04 -48.17 18.59 Favored 'General case' 0 C--N 1.318 -0.772 0 CA-C-O 122.444 1.116 . . . . 0.0 110.549 173.515 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.854 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 0.5 OUTLIER -51.84 -48.41 63.96 Favored 'General case' 0 C--N 1.321 -0.656 0 CA-C-N 115.55 -0.75 . . . . 0.0 112.155 174.89 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -64.11 -54.16 38.21 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-O 122.57 1.176 . . . . 0.0 110.398 -178.408 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -47.26 -26.11 1.13 Allowed 'General case' 0 C--O 1.245 0.862 0 CA-C-N 115.613 -0.721 . . . . 0.0 112.185 173.876 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.854 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -52.07 -49.77 62.85 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-O 121.759 0.79 . . . . 0.0 111.385 -176.161 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.732 0 CA-C-O 121.958 0.885 . . . . 0.0 111.096 -179.055 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.565 0 CA-C-O 122.131 0.967 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 51.11 37.22 17.52 Favored 'General case' 0 C--N 1.319 -0.731 0 CA-C-O 122.681 1.229 . . . . 0.0 110.5 -174.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -80.09 -17.82 51.6 Favored 'General case' 0 C--O 1.247 0.929 0 CA-C-N 115.265 -0.88 . . . . 0.0 112.605 -174.869 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.2 mmtm -77.15 -32.76 56.54 Favored 'General case' 0 C--N 1.318 -0.782 0 CA-C-O 122.074 0.94 . . . . 0.0 110.91 179.593 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.421 ' HA ' HD13 ' A' ' 5' ' ' LEU . 1.6 mm? -82.91 -39.36 21.6 Favored 'General case' 0 C--N 1.321 -0.67 0 CA-C-O 121.926 0.87 . . . . 0.0 111.249 -179.565 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.59 -39.79 70.32 Favored 'General case' 0 C--N 1.32 -0.692 0 CA-C-O 122.088 0.946 . . . . 0.0 111.119 -175.862 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -65.32 -25.37 67.58 Favored 'General case' 0 C--O 1.244 0.787 0 CA-C-O 121.443 0.64 . . . . 0.0 111.487 174.368 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 22.9 t80 -71.65 -40.26 69.82 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-O 122.209 1.004 . . . . 0.0 111.162 -176.304 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.58 -17.33 72.71 Favored Glycine 0 C--O 1.244 0.76 0 CA-C-N 115.831 -0.622 . . . . 0.0 112.692 177.306 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -77.6 -20.02 54.63 Favored 'General case' 0 C--O 1.244 0.786 0 O-C-N 121.444 -1.033 . . . . 0.0 112.295 174.374 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.25 -48.82 16.51 Favored 'General case' 0 C--N 1.318 -0.786 0 CA-C-O 122.442 1.115 . . . . 0.0 110.54 173.665 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.852 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 9.5 tt -52.45 -47.56 66.36 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-O 121.732 0.777 . . . . 0.0 111.977 175.368 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -63.83 -54.34 36.52 Favored 'General case' 0 C--N 1.319 -0.734 0 CA-C-O 122.567 1.175 . . . . 0.0 110.507 -178.757 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -46.39 -25.35 0.64 Allowed 'General case' 0 C--O 1.246 0.894 0 CA-C-N 115.653 -0.703 . . . . 0.0 112.042 173.855 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.852 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 0.0 OUTLIER -56.1 -55.61 30.89 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-O 121.83 0.824 . . . . 0.0 111.098 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -139.68 45.02 1.93 Allowed 'General case' 0 C--N 1.32 -0.703 0 CA-C-O 122.194 0.997 . . . . 0.0 111.654 -177.594 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.412 ' C ' ' HG3' ' A' ' 18' ' ' GLU . 3.0 ttt-85 -92.3 -45.73 8.06 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-O 121.897 0.856 . . . . 0.0 110.749 174.259 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLU . . . . . 0.412 ' HG3' ' C ' ' A' ' 17' ' ' ARG . 0.3 OUTLIER . . . . . 0 C--O 1.27 2.146 0 CA-C-O 122.358 1.075 . . . . 0.0 111.518 -174.82 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.24 0.57 0 CA-C-O 122.11 0.957 . . . . 0.0 111.12 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 51.58 39.03 24.0 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 122.818 1.294 . . . . 0.0 110.436 -174.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -83.42 -14.82 51.78 Favored 'General case' 0 C--O 1.248 0.979 0 CA-C-N 115.234 -0.894 . . . . 0.0 112.663 -176.316 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.65 -32.25 53.14 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-O 122.053 0.93 . . . . 0.0 110.908 174.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.441 HD13 ' HA ' ' A' ' 5' ' ' LEU . 1.0 OUTLIER -77.41 -37.71 51.3 Favored 'General case' 0 C--N 1.321 -0.671 0 CA-C-O 121.902 0.858 . . . . 0.0 111.062 178.012 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 13.2 mtpt -70.9 -39.36 72.82 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-O 122.096 0.951 . . . . 0.0 111.124 -176.65 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -62.93 -27.93 69.71 Favored 'General case' 0 C--N 1.32 -0.684 0 CA-C-O 121.634 0.73 . . . . 0.0 111.251 174.569 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.8 t80 -72.27 -40.68 67.45 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-O 122.173 0.987 . . . . 0.0 111.19 -174.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.72 -20.67 76.01 Favored Glycine 0 C--O 1.244 0.74 0 CA-C-N 115.826 -0.624 . . . . 0.0 112.488 178.186 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -76.17 -19.14 58.72 Favored 'General case' 0 C--O 1.243 0.74 0 O-C-N 121.517 -0.99 . . . . 0.0 112.344 174.535 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.08 -48.55 17.51 Favored 'General case' 0 C--N 1.318 -0.787 0 CA-C-O 122.542 1.163 . . . . 0.0 110.549 173.613 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 27.1 tp -51.71 -47.99 63.75 Favored 'General case' 0 C--N 1.321 -0.631 0 CA-C-N 115.468 -0.787 . . . . 0.0 112.254 174.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 6.6 mt-10 -65.42 -52.18 55.11 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-O 122.575 1.178 . . . . 0.0 110.483 -177.893 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -48.8 -28.09 3.44 Favored 'General case' 0 C--O 1.245 0.853 0 CA-C-N 115.568 -0.742 . . . . 0.0 112.012 173.497 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.439 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.6 OUTLIER -55.09 -46.89 75.52 Favored 'General case' 0 C--N 1.319 -0.739 0 CA-C-O 121.692 0.758 . . . . 0.0 111.077 -175.356 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.439 ' N ' ' CG ' ' A' ' 15' ' ' LYS . . . -148.58 46.74 1.03 Allowed 'General case' 0 C--N 1.32 -0.706 0 CA-C-O 121.984 0.897 . . . . 0.0 111.031 -177.177 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.1 ttp180 -154.27 35.1 0.42 Allowed 'General case' 0 C--N 1.32 -0.713 0 CA-C-O 121.931 0.872 . . . . 0.0 111.106 177.136 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.272 2.244 0 CA-C-O 121.828 0.823 . . . . 0.0 111.702 -176.498 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.239 0.551 0 CA-C-O 122.067 0.937 . . . . 0.0 111.028 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.436 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 0.9 OUTLIER 52.19 38.71 25.23 Favored 'General case' 0 C--N 1.319 -0.718 0 CA-C-O 122.879 1.324 . . . . 0.0 110.516 -174.92 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -81.81 -11.33 59.02 Favored 'General case' 0 C--O 1.246 0.912 0 CA-C-N 115.263 -0.88 . . . . 0.0 112.731 -175.606 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.9 mmtm -78.85 -32.61 46.14 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-O 121.952 0.882 . . . . 0.0 111.08 175.506 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.417 ' HA ' HD13 ' A' ' 5' ' ' LEU . 0.5 OUTLIER -85.96 -29.3 23.66 Favored 'General case' 0 C--N 1.32 -0.697 0 CA-C-O 121.808 0.813 . . . . 0.0 111.514 -178.466 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.436 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 3.4 mtpt -77.01 -44.19 31.86 Favored 'General case' 0 C--N 1.319 -0.728 0 CA-C-O 121.886 0.85 . . . . 0.0 111.515 178.481 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -63.72 -23.11 67.24 Favored 'General case' 0 C--O 1.243 0.753 0 CA-C-O 121.506 0.67 . . . . 0.0 111.409 174.093 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -65.98 -41.58 90.93 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 122.148 0.975 . . . . 0.0 111.217 178.699 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.65 -20.96 76.17 Favored Glycine 0 C--O 1.243 0.713 0 CA-C-N 115.805 -0.634 . . . . 0.0 112.623 179.547 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 49.3 t-20 -76.17 -18.24 59.18 Favored 'General case' 0 C--N 1.319 -0.727 0 O-C-N 121.564 -0.963 . . . . 0.0 112.522 174.909 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.51 -47.83 18.57 Favored 'General case' 0 C--N 1.318 -0.795 0 CA-C-O 122.379 1.085 . . . . 0.0 110.491 173.357 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.494 ' O ' ' HG2' ' A' ' 15' ' ' LYS . 1.0 OUTLIER -51.3 -48.56 62.26 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-O 121.675 0.75 . . . . 0.0 112.158 174.456 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -67.17 -47.92 69.54 Favored 'General case' 0 C--N 1.319 -0.729 0 CA-C-O 122.53 1.157 . . . . 0.0 110.507 -176.399 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -26.76 18.37 Favored 'General case' 0 C--O 1.245 0.851 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.996 173.495 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.536 ' NZ ' ' HB2' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -71.25 -34.85 71.12 Favored 'General case' 0 C--N 1.318 -0.784 0 CA-C-O 121.8 0.809 . . . . 0.0 111.565 -174.014 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -137.11 42.42 2.41 Favored 'General case' 0 C--N 1.319 -0.724 0 CA-C-O 122.247 1.022 . . . . 0.0 111.012 -178.303 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.43 30.07 0.76 Allowed 'General case' 0 C--N 1.32 -0.695 0 CA-C-O 121.914 0.864 . . . . 0.0 111.067 174.446 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.27 2.164 0 CA-C-O 122.046 0.927 . . . . 0.0 111.35 -174.784 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.58 0 CA-C-O 122.039 0.923 . . . . 0.0 111.126 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.522 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 1.0 OUTLIER 50.98 38.53 20.63 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-O 122.929 1.347 . . . . 0.0 110.357 -174.836 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -82.85 -15.01 53.2 Favored 'General case' 0 C--O 1.246 0.901 0 CA-C-N 115.14 -0.936 . . . . 0.0 112.645 -176.279 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.5 mmtp -77.32 -32.96 55.63 Favored 'General case' 0 C--N 1.318 -0.774 0 CA-C-O 122.113 0.959 . . . . 0.0 110.876 175.212 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.441 HD13 ' HA ' ' A' ' 5' ' ' LEU . 1.1 mm? -81.41 -29.87 33.76 Favored 'General case' 0 C--N 1.32 -0.68 0 CA-C-O 121.827 0.822 . . . . 0.0 111.318 -179.905 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.522 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 0.7 OUTLIER -72.81 -38.99 67.01 Favored 'General case' 0 C--N 1.319 -0.718 0 CA-C-O 121.993 0.902 . . . . 0.0 111.579 177.213 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.84 -37.79 66.61 Favored 'General case' 0 C--N 1.319 -0.723 0 CA-C-O 123.139 1.447 . . . . 0.0 109.764 173.519 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.9 t80 -66.7 -40.0 88.28 Favored 'General case' 0 CA--C 1.51 -0.567 0 CA-C-N 114.875 -1.057 . . . . 0.0 111.312 -174.79 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.75 -21.5 74.96 Favored Glycine 0 C--O 1.244 0.724 0 CA-C-N 115.84 -0.618 . . . . 0.0 112.696 179.35 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 21.4 t-20 -76.52 -19.55 57.84 Favored 'General case' 0 C--N 1.318 -0.766 0 O-C-N 121.551 -0.97 . . . . 0.0 112.459 174.868 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -76.97 -47.48 20.7 Favored 'General case' 0 C--N 1.318 -0.778 0 CA-C-O 122.351 1.072 . . . . 0.0 110.618 173.618 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.75 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 6.2 tt -51.82 -48.86 63.71 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-O 121.64 0.733 . . . . 0.0 112.187 174.594 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -65.01 -53.31 48.13 Favored 'General case' 0 C--N 1.32 -0.71 0 CA-C-O 122.552 1.167 . . . . 0.0 110.441 -177.673 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -47.62 -27.57 1.94 Allowed 'General case' 0 C--O 1.245 0.85 0 CA-C-N 115.623 -0.717 . . . . 0.0 111.692 173.172 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.75 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 11.1 mmtt -60.81 -48.15 83.11 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-O 121.959 0.885 . . . . 0.0 111.315 -174.673 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -131.87 42.14 3.19 Favored 'General case' 0 C--N 1.32 -0.676 0 CA-C-O 122.419 1.105 . . . . 0.0 110.951 -175.662 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.54 -43.92 22.13 Favored 'General case' 0 C--N 1.323 -0.566 0 CA-C-O 122.018 0.913 . . . . 0.0 110.77 174.221 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.269 2.13 0 CA-C-O 122.083 0.944 . . . . 0.0 111.457 -177.15 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.569 0 CA-C-O 122.113 0.958 . . . . 0.0 111.151 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 51.45 38.82 23.0 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-O 122.547 1.165 . . . . 0.0 110.524 -175.463 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -77.94 -16.02 58.51 Favored 'General case' 0 C--O 1.248 0.976 0 CA-C-N 115.322 -0.854 . . . . 0.0 112.702 -175.786 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.27 -32.76 43.75 Favored 'General case' 0 C--N 1.318 -0.79 0 CA-C-O 121.867 0.841 . . . . 0.0 111.068 178.631 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.425 HD13 ' HA ' ' A' ' 5' ' ' LEU . 0.7 OUTLIER -84.32 -31.95 24.56 Favored 'General case' 0 C--N 1.32 -0.693 0 CA-C-O 121.902 0.858 . . . . 0.0 111.309 -178.55 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -75.85 -42.11 50.47 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-O 121.867 0.841 . . . . 0.0 111.659 -179.794 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 21.5 mm-40 -62.83 -24.54 67.82 Favored 'General case' 0 C--O 1.243 0.745 0 CA-C-O 121.599 0.714 . . . . 0.0 111.256 174.452 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -68.84 -43.45 75.43 Favored 'General case' 0 C--N 1.32 -0.712 0 CA-C-O 121.916 0.865 . . . . 0.0 111.507 179.6 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.9 -20.31 76.0 Favored Glycine 0 C--O 1.244 0.721 0 CA-C-N 115.967 -0.561 . . . . 0.0 112.417 179.143 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 25.1 t30 -77.19 -19.18 57.08 Favored 'General case' 0 C--O 1.243 0.755 0 O-C-N 121.606 -0.938 . . . . 0.0 112.332 174.51 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.04 -48.17 18.59 Favored 'General case' 0 C--N 1.318 -0.772 0 CA-C-O 122.444 1.116 . . . . 0.0 110.549 173.515 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.854 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 0.5 OUTLIER -51.84 -48.41 63.96 Favored 'General case' 0 C--N 1.321 -0.656 0 CA-C-N 115.55 -0.75 . . . . 0.0 112.155 174.89 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -64.11 -54.16 38.21 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-O 122.57 1.176 . . . . 0.0 110.398 -178.408 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -47.26 -26.11 1.13 Allowed 'General case' 0 C--O 1.245 0.862 0 CA-C-N 115.613 -0.721 . . . . 0.0 112.185 173.876 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.854 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -52.07 -49.77 62.85 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-O 121.759 0.79 . . . . 0.0 111.385 -176.161 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -157.97 53.35 0.46 Allowed 'General case' 0 C--N 1.319 -0.732 0 CA-C-O 121.958 0.885 . . . . 0.0 111.096 -179.055 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.4 ttt180 -71.35 -36.41 71.5 Favored 'General case' 0 C--N 1.32 -0.696 0 CA-C-O 121.828 0.823 . . . . 0.0 111.214 174.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.1 pt-20 . . . . . 0 C--O 1.27 2.169 0 CA-C-O 121.968 0.89 . . . . 0.0 111.431 -174.767 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.565 0 CA-C-O 122.131 0.967 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 51.11 37.22 17.52 Favored 'General case' 0 C--N 1.319 -0.731 0 CA-C-O 122.681 1.229 . . . . 0.0 110.5 -174.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -80.09 -17.82 51.6 Favored 'General case' 0 C--O 1.247 0.929 0 CA-C-N 115.265 -0.88 . . . . 0.0 112.605 -174.869 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.2 mmtm -77.15 -32.76 56.54 Favored 'General case' 0 C--N 1.318 -0.782 0 CA-C-O 122.074 0.94 . . . . 0.0 110.91 179.593 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.421 ' HA ' HD13 ' A' ' 5' ' ' LEU . 1.6 mm? -82.91 -39.36 21.6 Favored 'General case' 0 C--N 1.321 -0.67 0 CA-C-O 121.926 0.87 . . . . 0.0 111.249 -179.565 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.59 -39.79 70.32 Favored 'General case' 0 C--N 1.32 -0.692 0 CA-C-O 122.088 0.946 . . . . 0.0 111.119 -175.862 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -65.32 -25.37 67.58 Favored 'General case' 0 C--O 1.244 0.787 0 CA-C-O 121.443 0.64 . . . . 0.0 111.487 174.368 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 22.9 t80 -71.65 -40.26 69.82 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-O 122.209 1.004 . . . . 0.0 111.162 -176.304 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.58 -17.33 72.71 Favored Glycine 0 C--O 1.244 0.76 0 CA-C-N 115.831 -0.622 . . . . 0.0 112.692 177.306 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -77.6 -20.02 54.63 Favored 'General case' 0 C--O 1.244 0.786 0 O-C-N 121.444 -1.033 . . . . 0.0 112.295 174.374 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.25 -48.82 16.51 Favored 'General case' 0 C--N 1.318 -0.786 0 CA-C-O 122.442 1.115 . . . . 0.0 110.54 173.665 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.852 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 9.5 tt -52.45 -47.56 66.36 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-O 121.732 0.777 . . . . 0.0 111.977 175.368 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -63.83 -54.34 36.52 Favored 'General case' 0 C--N 1.319 -0.734 0 CA-C-O 122.567 1.175 . . . . 0.0 110.507 -178.757 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -46.39 -25.35 0.64 Allowed 'General case' 0 C--O 1.246 0.894 0 CA-C-N 115.653 -0.703 . . . . 0.0 112.042 173.855 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.852 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 0.0 OUTLIER -56.1 -55.61 30.89 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-O 121.83 0.824 . . . . 0.0 111.098 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.32 -0.703 0 CA-C-O 122.194 0.997 . . . . 0.0 111.654 -177.594 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.24 0.57 0 CA-C-O 122.11 0.957 . . . . 0.0 111.12 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 51.58 39.03 24.0 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 122.818 1.294 . . . . 0.0 110.436 -174.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -83.42 -14.82 51.78 Favored 'General case' 0 C--O 1.248 0.979 0 CA-C-N 115.234 -0.894 . . . . 0.0 112.663 -176.316 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.65 -32.25 53.14 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-O 122.053 0.93 . . . . 0.0 110.908 174.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.441 ' HA ' HD13 ' A' ' 5' ' ' LEU . 1.0 OUTLIER -77.41 -37.71 51.3 Favored 'General case' 0 C--N 1.321 -0.671 0 CA-C-O 121.902 0.858 . . . . 0.0 111.062 178.012 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 13.2 mtpt -70.9 -39.36 72.82 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-O 122.096 0.951 . . . . 0.0 111.124 -176.65 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -62.93 -27.93 69.71 Favored 'General case' 0 C--N 1.32 -0.684 0 CA-C-O 121.634 0.73 . . . . 0.0 111.251 174.569 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.8 t80 -72.27 -40.68 67.45 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-O 122.173 0.987 . . . . 0.0 111.19 -174.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.72 -20.67 76.01 Favored Glycine 0 C--O 1.244 0.74 0 CA-C-N 115.826 -0.624 . . . . 0.0 112.488 178.186 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -76.17 -19.14 58.72 Favored 'General case' 0 C--O 1.243 0.74 0 O-C-N 121.517 -0.99 . . . . 0.0 112.344 174.535 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.08 -48.55 17.51 Favored 'General case' 0 C--N 1.318 -0.787 0 CA-C-O 122.542 1.163 . . . . 0.0 110.549 173.613 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 27.1 tp -51.71 -47.99 63.75 Favored 'General case' 0 C--N 1.321 -0.631 0 CA-C-N 115.468 -0.787 . . . . 0.0 112.254 174.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 6.6 mt-10 -65.42 -52.18 55.11 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-O 122.575 1.178 . . . . 0.0 110.483 -177.893 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -48.8 -28.09 3.44 Favored 'General case' 0 C--O 1.245 0.853 0 CA-C-N 115.568 -0.742 . . . . 0.0 112.012 173.497 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.439 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.6 OUTLIER -55.09 -46.89 75.52 Favored 'General case' 0 C--N 1.319 -0.739 0 CA-C-O 121.692 0.758 . . . . 0.0 111.077 -175.356 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . 0.439 ' N ' ' CG ' ' A' ' 15' ' ' LYS . . . . . . . . 0 C--N 1.32 -0.706 0 CA-C-O 121.984 0.897 . . . . 0.0 111.031 -177.177 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.239 0.551 0 CA-C-O 122.067 0.937 . . . . 0.0 111.028 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.436 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 0.9 OUTLIER 52.19 38.71 25.23 Favored 'General case' 0 C--N 1.319 -0.718 0 CA-C-O 122.879 1.324 . . . . 0.0 110.516 -174.92 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -81.81 -11.33 59.02 Favored 'General case' 0 C--O 1.246 0.912 0 CA-C-N 115.263 -0.88 . . . . 0.0 112.731 -175.606 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.9 mmtm -78.85 -32.61 46.14 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-O 121.952 0.882 . . . . 0.0 111.08 175.506 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.417 ' HA ' HD13 ' A' ' 5' ' ' LEU . 0.5 OUTLIER -85.96 -29.3 23.66 Favored 'General case' 0 C--N 1.32 -0.697 0 CA-C-O 121.808 0.813 . . . . 0.0 111.514 -178.466 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.436 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 3.4 mtpt -77.01 -44.19 31.86 Favored 'General case' 0 C--N 1.319 -0.728 0 CA-C-O 121.886 0.85 . . . . 0.0 111.515 178.481 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -63.72 -23.11 67.24 Favored 'General case' 0 C--O 1.243 0.753 0 CA-C-O 121.506 0.67 . . . . 0.0 111.409 174.093 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -65.98 -41.58 90.93 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 122.148 0.975 . . . . 0.0 111.217 178.699 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.65 -20.96 76.17 Favored Glycine 0 C--O 1.243 0.713 0 CA-C-N 115.805 -0.634 . . . . 0.0 112.623 179.547 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 49.3 t-20 -76.17 -18.24 59.18 Favored 'General case' 0 C--N 1.319 -0.727 0 O-C-N 121.564 -0.963 . . . . 0.0 112.522 174.909 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.51 -47.83 18.57 Favored 'General case' 0 C--N 1.318 -0.795 0 CA-C-O 122.379 1.085 . . . . 0.0 110.491 173.357 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.494 ' O ' ' HG2' ' A' ' 15' ' ' LYS . 1.0 OUTLIER -51.3 -48.56 62.26 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-O 121.675 0.75 . . . . 0.0 112.158 174.456 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -67.17 -47.92 69.54 Favored 'General case' 0 C--N 1.319 -0.729 0 CA-C-O 122.53 1.157 . . . . 0.0 110.507 -176.399 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -26.76 18.37 Favored 'General case' 0 C--O 1.245 0.851 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.996 173.495 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.536 ' NZ ' ' HB2' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -71.25 -34.85 71.12 Favored 'General case' 0 C--N 1.318 -0.784 0 CA-C-O 121.8 0.809 . . . . 0.0 111.565 -174.014 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.724 0 CA-C-O 122.247 1.022 . . . . 0.0 111.012 -178.303 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.58 0 CA-C-O 122.039 0.923 . . . . 0.0 111.126 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.522 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 1.0 OUTLIER 50.98 38.53 20.63 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-O 122.929 1.347 . . . . 0.0 110.357 -174.836 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -82.85 -15.01 53.2 Favored 'General case' 0 C--O 1.246 0.901 0 CA-C-N 115.14 -0.936 . . . . 0.0 112.645 -176.279 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.5 mmtp -77.32 -32.96 55.63 Favored 'General case' 0 C--N 1.318 -0.774 0 CA-C-O 122.113 0.959 . . . . 0.0 110.876 175.212 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.441 HD13 ' HA ' ' A' ' 5' ' ' LEU . 1.1 mm? -81.41 -29.87 33.76 Favored 'General case' 0 C--N 1.32 -0.68 0 CA-C-O 121.827 0.822 . . . . 0.0 111.318 -179.905 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.522 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 0.7 OUTLIER -72.81 -38.99 67.01 Favored 'General case' 0 C--N 1.319 -0.718 0 CA-C-O 121.993 0.902 . . . . 0.0 111.579 177.213 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.84 -37.79 66.61 Favored 'General case' 0 C--N 1.319 -0.723 0 CA-C-O 123.139 1.447 . . . . 0.0 109.764 173.519 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.9 t80 -66.7 -40.0 88.28 Favored 'General case' 0 CA--C 1.51 -0.567 0 CA-C-N 114.875 -1.057 . . . . 0.0 111.312 -174.79 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.75 -21.5 74.96 Favored Glycine 0 C--O 1.244 0.724 0 CA-C-N 115.84 -0.618 . . . . 0.0 112.696 179.35 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 21.4 t-20 -76.52 -19.55 57.84 Favored 'General case' 0 C--N 1.318 -0.766 0 O-C-N 121.551 -0.97 . . . . 0.0 112.459 174.868 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -76.97 -47.48 20.7 Favored 'General case' 0 C--N 1.318 -0.778 0 CA-C-O 122.351 1.072 . . . . 0.0 110.618 173.618 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.75 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 6.2 tt -51.82 -48.86 63.71 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-O 121.64 0.733 . . . . 0.0 112.187 174.594 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -65.01 -53.31 48.13 Favored 'General case' 0 C--N 1.32 -0.71 0 CA-C-O 122.552 1.167 . . . . 0.0 110.441 -177.673 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -47.62 -27.57 1.94 Allowed 'General case' 0 C--O 1.245 0.85 0 CA-C-N 115.623 -0.717 . . . . 0.0 111.692 173.172 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.75 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 11.1 mmtt -60.81 -48.15 83.11 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-O 121.959 0.885 . . . . 0.0 111.315 -174.673 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.32 -0.676 0 CA-C-O 122.419 1.105 . . . . 0.0 110.951 -175.662 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.569 0 CA-C-O 122.113 0.958 . . . . 0.0 111.151 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 51.45 38.82 23.0 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-O 122.547 1.165 . . . . 0.0 110.524 -175.463 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -77.94 -16.02 58.51 Favored 'General case' 0 C--O 1.248 0.976 0 CA-C-N 115.322 -0.854 . . . . 0.0 112.702 -175.786 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.27 -32.76 43.75 Favored 'General case' 0 C--N 1.318 -0.79 0 CA-C-O 121.867 0.841 . . . . 0.0 111.068 178.631 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.425 HD13 ' HA ' ' A' ' 5' ' ' LEU . 0.7 OUTLIER -84.32 -31.95 24.56 Favored 'General case' 0 C--N 1.32 -0.693 0 CA-C-O 121.902 0.858 . . . . 0.0 111.309 -178.55 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -75.85 -42.11 50.47 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-O 121.867 0.841 . . . . 0.0 111.659 -179.794 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 21.5 mm-40 -62.83 -24.54 67.82 Favored 'General case' 0 C--O 1.243 0.745 0 CA-C-O 121.599 0.714 . . . . 0.0 111.256 174.452 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -68.84 -43.45 75.43 Favored 'General case' 0 C--N 1.32 -0.712 0 CA-C-O 121.916 0.865 . . . . 0.0 111.507 179.6 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.9 -20.31 76.0 Favored Glycine 0 C--O 1.244 0.721 0 CA-C-N 115.967 -0.561 . . . . 0.0 112.417 179.143 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 25.1 t30 -77.19 -19.18 57.08 Favored 'General case' 0 C--O 1.243 0.755 0 O-C-N 121.606 -0.938 . . . . 0.0 112.332 174.51 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.04 -48.17 18.59 Favored 'General case' 0 C--N 1.318 -0.772 0 CA-C-O 122.444 1.116 . . . . 0.0 110.549 173.515 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.854 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 0.5 OUTLIER -51.84 -48.41 63.96 Favored 'General case' 0 C--N 1.321 -0.656 0 CA-C-N 115.55 -0.75 . . . . 0.0 112.155 174.89 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -64.11 -54.16 38.21 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-O 122.57 1.176 . . . . 0.0 110.398 -178.408 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -47.26 -26.11 1.13 Allowed 'General case' 0 C--O 1.245 0.862 0 CA-C-N 115.613 -0.721 . . . . 0.0 112.185 173.876 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.854 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -52.07 -49.77 62.85 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-O 121.759 0.79 . . . . 0.0 111.385 -176.161 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.732 0 CA-C-O 121.958 0.885 . . . . 0.0 111.096 -179.055 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.565 0 CA-C-O 122.131 0.967 . . . . 0.0 111.125 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 51.11 37.22 17.52 Favored 'General case' 0 C--N 1.319 -0.731 0 CA-C-O 122.681 1.229 . . . . 0.0 110.5 -174.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 9.1 t0 -80.09 -17.82 51.6 Favored 'General case' 0 C--O 1.247 0.929 0 CA-C-N 115.265 -0.88 . . . . 0.0 112.605 -174.869 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.2 mmtm -77.15 -32.76 56.54 Favored 'General case' 0 C--N 1.318 -0.782 0 CA-C-O 122.074 0.94 . . . . 0.0 110.91 179.593 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.421 ' HA ' HD13 ' A' ' 5' ' ' LEU . 1.6 mm? -82.91 -39.36 21.6 Favored 'General case' 0 C--N 1.321 -0.67 0 CA-C-O 121.926 0.87 . . . . 0.0 111.249 -179.565 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.59 -39.79 70.32 Favored 'General case' 0 C--N 1.32 -0.692 0 CA-C-O 122.088 0.946 . . . . 0.0 111.119 -175.862 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -65.32 -25.37 67.58 Favored 'General case' 0 C--O 1.244 0.787 0 CA-C-O 121.443 0.64 . . . . 0.0 111.487 174.368 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 22.9 t80 -71.65 -40.26 69.82 Favored 'General case' 0 C--N 1.319 -0.743 0 CA-C-O 122.209 1.004 . . . . 0.0 111.162 -176.304 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.58 -17.33 72.71 Favored Glycine 0 C--O 1.244 0.76 0 CA-C-N 115.831 -0.622 . . . . 0.0 112.692 177.306 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 2.1 t-20 -77.6 -20.02 54.63 Favored 'General case' 0 C--O 1.244 0.786 0 O-C-N 121.444 -1.033 . . . . 0.0 112.295 174.374 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.25 -48.82 16.51 Favored 'General case' 0 C--N 1.318 -0.786 0 CA-C-O 122.442 1.115 . . . . 0.0 110.54 173.665 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.852 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 9.5 tt -52.45 -47.56 66.36 Favored 'General case' 0 C--N 1.321 -0.655 0 CA-C-O 121.732 0.777 . . . . 0.0 111.977 175.368 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -63.83 -54.34 36.52 Favored 'General case' 0 C--N 1.319 -0.734 0 CA-C-O 122.567 1.175 . . . . 0.0 110.507 -178.757 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -46.39 -25.35 0.64 Allowed 'General case' 0 C--O 1.246 0.894 0 CA-C-N 115.653 -0.703 . . . . 0.0 112.042 173.855 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.852 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 0.0 OUTLIER -56.1 -55.61 30.89 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-O 121.83 0.824 . . . . 0.0 111.098 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -139.68 45.02 1.93 Allowed 'General case' 0 C--N 1.32 -0.703 0 CA-C-O 122.194 0.997 . . . . 0.0 111.654 -177.594 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.412 ' C ' ' HG3' ' A' ' 18' ' ' GLU . 3.0 ttt-85 -92.3 -45.73 8.06 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-O 121.897 0.856 . . . . 0.0 110.749 174.259 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . 0.412 ' HG3' ' C ' ' A' ' 17' ' ' ARG . 0.3 OUTLIER . . . . . 0 C--O 1.27 2.146 0 CA-C-O 122.358 1.075 . . . . 0.0 111.518 -174.82 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.24 0.57 0 CA-C-O 122.11 0.957 . . . . 0.0 111.12 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 51.58 39.03 24.0 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 122.818 1.294 . . . . 0.0 110.436 -174.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -83.42 -14.82 51.78 Favored 'General case' 0 C--O 1.248 0.979 0 CA-C-N 115.234 -0.894 . . . . 0.0 112.663 -176.316 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.65 -32.25 53.14 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-O 122.053 0.93 . . . . 0.0 110.908 174.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.441 ' HA ' HD13 ' A' ' 5' ' ' LEU . 1.0 OUTLIER -77.41 -37.71 51.3 Favored 'General case' 0 C--N 1.321 -0.671 0 CA-C-O 121.902 0.858 . . . . 0.0 111.062 178.012 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 13.2 mtpt -70.9 -39.36 72.82 Favored 'General case' 0 C--N 1.32 -0.707 0 CA-C-O 122.096 0.951 . . . . 0.0 111.124 -176.65 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 -62.93 -27.93 69.71 Favored 'General case' 0 C--N 1.32 -0.684 0 CA-C-O 121.634 0.73 . . . . 0.0 111.251 174.569 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.8 t80 -72.27 -40.68 67.45 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-O 122.173 0.987 . . . . 0.0 111.19 -174.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.72 -20.67 76.01 Favored Glycine 0 C--O 1.244 0.74 0 CA-C-N 115.826 -0.624 . . . . 0.0 112.488 178.186 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -76.17 -19.14 58.72 Favored 'General case' 0 C--O 1.243 0.74 0 O-C-N 121.517 -0.99 . . . . 0.0 112.344 174.535 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.08 -48.55 17.51 Favored 'General case' 0 C--N 1.318 -0.787 0 CA-C-O 122.542 1.163 . . . . 0.0 110.549 173.613 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 27.1 tp -51.71 -47.99 63.75 Favored 'General case' 0 C--N 1.321 -0.631 0 CA-C-N 115.468 -0.787 . . . . 0.0 112.254 174.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 6.6 mt-10 -65.42 -52.18 55.11 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-O 122.575 1.178 . . . . 0.0 110.483 -177.893 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -48.8 -28.09 3.44 Favored 'General case' 0 C--O 1.245 0.853 0 CA-C-N 115.568 -0.742 . . . . 0.0 112.012 173.497 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.439 ' CG ' ' N ' ' A' ' 16' ' ' ALA . 0.6 OUTLIER -55.09 -46.89 75.52 Favored 'General case' 0 C--N 1.319 -0.739 0 CA-C-O 121.692 0.758 . . . . 0.0 111.077 -175.356 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.439 ' N ' ' CG ' ' A' ' 15' ' ' LYS . . . -148.58 46.74 1.03 Allowed 'General case' 0 C--N 1.32 -0.706 0 CA-C-O 121.984 0.897 . . . . 0.0 111.031 -177.177 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.1 ttp180 -154.27 35.1 0.42 Allowed 'General case' 0 C--N 1.32 -0.713 0 CA-C-O 121.931 0.872 . . . . 0.0 111.106 177.136 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.272 2.244 0 CA-C-O 121.828 0.823 . . . . 0.0 111.702 -176.498 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--O 1.239 0.551 0 CA-C-O 122.067 0.937 . . . . 0.0 111.028 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.436 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 0.9 OUTLIER 52.19 38.71 25.23 Favored 'General case' 0 C--N 1.319 -0.718 0 CA-C-O 122.879 1.324 . . . . 0.0 110.516 -174.92 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -81.81 -11.33 59.02 Favored 'General case' 0 C--O 1.246 0.912 0 CA-C-N 115.263 -0.88 . . . . 0.0 112.731 -175.606 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 4.9 mmtm -78.85 -32.61 46.14 Favored 'General case' 0 C--N 1.319 -0.754 0 CA-C-O 121.952 0.882 . . . . 0.0 111.08 175.506 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.417 ' HA ' HD13 ' A' ' 5' ' ' LEU . 0.5 OUTLIER -85.96 -29.3 23.66 Favored 'General case' 0 C--N 1.32 -0.697 0 CA-C-O 121.808 0.813 . . . . 0.0 111.514 -178.466 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.436 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 3.4 mtpt -77.01 -44.19 31.86 Favored 'General case' 0 C--N 1.319 -0.728 0 CA-C-O 121.886 0.85 . . . . 0.0 111.515 178.481 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -63.72 -23.11 67.24 Favored 'General case' 0 C--O 1.243 0.753 0 CA-C-O 121.506 0.67 . . . . 0.0 111.409 174.093 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -65.98 -41.58 90.93 Favored 'General case' 0 C--N 1.32 -0.7 0 CA-C-O 122.148 0.975 . . . . 0.0 111.217 178.699 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.65 -20.96 76.17 Favored Glycine 0 C--O 1.243 0.713 0 CA-C-N 115.805 -0.634 . . . . 0.0 112.623 179.547 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 49.3 t-20 -76.17 -18.24 59.18 Favored 'General case' 0 C--N 1.319 -0.727 0 O-C-N 121.564 -0.963 . . . . 0.0 112.522 174.909 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.51 -47.83 18.57 Favored 'General case' 0 C--N 1.318 -0.795 0 CA-C-O 122.379 1.085 . . . . 0.0 110.491 173.357 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.494 ' O ' ' HG2' ' A' ' 15' ' ' LYS . 1.0 OUTLIER -51.3 -48.56 62.26 Favored 'General case' 0 C--N 1.32 -0.694 0 CA-C-O 121.675 0.75 . . . . 0.0 112.158 174.456 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -67.17 -47.92 69.54 Favored 'General case' 0 C--N 1.319 -0.729 0 CA-C-O 122.53 1.157 . . . . 0.0 110.507 -176.399 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.17 -26.76 18.37 Favored 'General case' 0 C--O 1.245 0.851 0 CA-C-N 115.605 -0.725 . . . . 0.0 111.996 173.495 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.536 ' NZ ' ' HB2' ' A' ' 15' ' ' LYS . 0.0 OUTLIER -71.25 -34.85 71.12 Favored 'General case' 0 C--N 1.318 -0.784 0 CA-C-O 121.8 0.809 . . . . 0.0 111.565 -174.014 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -137.11 42.42 2.41 Favored 'General case' 0 C--N 1.319 -0.724 0 CA-C-O 122.247 1.022 . . . . 0.0 111.012 -178.303 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.43 30.07 0.76 Allowed 'General case' 0 C--N 1.32 -0.695 0 CA-C-O 121.914 0.864 . . . . 0.0 111.067 174.446 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.27 2.164 0 CA-C-O 122.046 0.927 . . . . 0.0 111.35 -174.784 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.58 0 CA-C-O 122.039 0.923 . . . . 0.0 111.126 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.522 ' O ' ' HD2' ' A' ' 6' ' ' LYS . 1.0 OUTLIER 50.98 38.53 20.63 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-O 122.929 1.347 . . . . 0.0 110.357 -174.836 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -82.85 -15.01 53.2 Favored 'General case' 0 C--O 1.246 0.901 0 CA-C-N 115.14 -0.936 . . . . 0.0 112.645 -176.279 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 3.5 mmtp -77.32 -32.96 55.63 Favored 'General case' 0 C--N 1.318 -0.774 0 CA-C-O 122.113 0.959 . . . . 0.0 110.876 175.212 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.441 HD13 ' HA ' ' A' ' 5' ' ' LEU . 1.1 mm? -81.41 -29.87 33.76 Favored 'General case' 0 C--N 1.32 -0.68 0 CA-C-O 121.827 0.822 . . . . 0.0 111.318 -179.905 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.522 ' HD2' ' O ' ' A' ' 2' ' ' LEU . 0.7 OUTLIER -72.81 -38.99 67.01 Favored 'General case' 0 C--N 1.319 -0.718 0 CA-C-O 121.993 0.902 . . . . 0.0 111.579 177.213 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.84 -37.79 66.61 Favored 'General case' 0 C--N 1.319 -0.723 0 CA-C-O 123.139 1.447 . . . . 0.0 109.764 173.519 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 8.9 t80 -66.7 -40.0 88.28 Favored 'General case' 0 CA--C 1.51 -0.567 0 CA-C-N 114.875 -1.057 . . . . 0.0 111.312 -174.79 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -68.75 -21.5 74.96 Favored Glycine 0 C--O 1.244 0.724 0 CA-C-N 115.84 -0.618 . . . . 0.0 112.696 179.35 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 21.4 t-20 -76.52 -19.55 57.84 Favored 'General case' 0 C--N 1.318 -0.766 0 O-C-N 121.551 -0.97 . . . . 0.0 112.459 174.868 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -76.97 -47.48 20.7 Favored 'General case' 0 C--N 1.318 -0.778 0 CA-C-O 122.351 1.072 . . . . 0.0 110.618 173.618 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.75 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 6.2 tt -51.82 -48.86 63.71 Favored 'General case' 0 C--N 1.321 -0.665 0 CA-C-O 121.64 0.733 . . . . 0.0 112.187 174.594 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.3 mt-10 -65.01 -53.31 48.13 Favored 'General case' 0 C--N 1.32 -0.71 0 CA-C-O 122.552 1.167 . . . . 0.0 110.441 -177.673 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -47.62 -27.57 1.94 Allowed 'General case' 0 C--O 1.245 0.85 0 CA-C-N 115.623 -0.717 . . . . 0.0 111.692 173.172 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.75 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 11.1 mmtt -60.81 -48.15 83.11 Favored 'General case' 0 C--N 1.319 -0.737 0 CA-C-O 121.959 0.885 . . . . 0.0 111.315 -174.673 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -131.87 42.14 3.19 Favored 'General case' 0 C--N 1.32 -0.676 0 CA-C-O 122.419 1.105 . . . . 0.0 110.951 -175.662 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.54 -43.92 22.13 Favored 'General case' 0 C--N 1.323 -0.566 0 CA-C-O 122.018 0.913 . . . . 0.0 110.77 174.221 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.269 2.13 0 CA-C-O 122.083 0.944 . . . . 0.0 111.457 -177.15 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.51 -0.569 0 CA-C-O 122.113 0.958 . . . . 0.0 111.151 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER 51.45 38.82 23.0 Favored 'General case' 0 C--N 1.319 -0.721 0 CA-C-O 122.547 1.165 . . . . 0.0 110.524 -175.463 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -77.94 -16.02 58.51 Favored 'General case' 0 C--O 1.248 0.976 0 CA-C-N 115.322 -0.854 . . . . 0.0 112.702 -175.786 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.27 -32.76 43.75 Favored 'General case' 0 C--N 1.318 -0.79 0 CA-C-O 121.867 0.841 . . . . 0.0 111.068 178.631 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.425 HD13 ' HA ' ' A' ' 5' ' ' LEU . 0.7 OUTLIER -84.32 -31.95 24.56 Favored 'General case' 0 C--N 1.32 -0.693 0 CA-C-O 121.902 0.858 . . . . 0.0 111.309 -178.55 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -75.85 -42.11 50.47 Favored 'General case' 0 C--N 1.319 -0.747 0 CA-C-O 121.867 0.841 . . . . 0.0 111.659 -179.794 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLU . . . . . . . . . . . . . 21.5 mm-40 -62.83 -24.54 67.82 Favored 'General case' 0 C--O 1.243 0.745 0 CA-C-O 121.599 0.714 . . . . 0.0 111.256 174.452 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' PHE . . . . . . . . . . . . . 1.6 t80 -68.84 -43.45 75.43 Favored 'General case' 0 C--N 1.32 -0.712 0 CA-C-O 121.916 0.865 . . . . 0.0 111.507 179.6 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.9 -20.31 76.0 Favored Glycine 0 C--O 1.244 0.721 0 CA-C-N 115.967 -0.561 . . . . 0.0 112.417 179.143 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ASN . . . . . . . . . . . . . 25.1 t30 -77.19 -19.18 57.08 Favored 'General case' 0 C--O 1.243 0.755 0 O-C-N 121.606 -0.938 . . . . 0.0 112.332 174.51 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 1.1 m -77.04 -48.17 18.59 Favored 'General case' 0 C--N 1.318 -0.772 0 CA-C-O 122.444 1.116 . . . . 0.0 110.549 173.515 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.854 ' O ' ' HB2' ' A' ' 15' ' ' LYS . 0.5 OUTLIER -51.84 -48.41 63.96 Favored 'General case' 0 C--N 1.321 -0.656 0 CA-C-N 115.55 -0.75 . . . . 0.0 112.155 174.89 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.5 mt-10 -64.11 -54.16 38.21 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-O 122.57 1.176 . . . . 0.0 110.398 -178.408 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -47.26 -26.11 1.13 Allowed 'General case' 0 C--O 1.245 0.862 0 CA-C-N 115.613 -0.721 . . . . 0.0 112.185 173.876 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.854 ' HB2' ' O ' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -52.07 -49.77 62.85 Favored 'General case' 0 C--N 1.319 -0.741 0 CA-C-O 121.759 0.79 . . . . 0.0 111.385 -176.161 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -157.97 53.35 0.46 Allowed 'General case' 0 C--N 1.319 -0.732 0 CA-C-O 121.958 0.885 . . . . 0.0 111.096 -179.055 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.4 ttt180 -71.35 -36.41 71.5 Favored 'General case' 0 C--N 1.32 -0.696 0 CA-C-O 121.828 0.823 . . . . 0.0 111.214 174.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLU . . . . . . . . . . . . . 2.1 pt-20 . . . . . 0 C--O 1.27 2.169 0 CA-C-O 121.968 0.89 . . . . 0.0 111.431 -174.767 . . . . . . . . 0 0 . 1 stop_ save_