data_1e0q_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 1e0q _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 ' 2' ' ' GLN . . . . . . . . . . . . . 13.2 mt-30 . . . . . 0 C--O 1.277 2.517 0 N-CA-C 110.264 -0.273 . . . . 0.0 110.264 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.12 120.82 2.82 Favored 'Isoleucine or valine' 0 N--CA 1.511 2.59 0 O-C-N 125.608 1.818 . . . . 0.0 109.572 -179.282 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -90.87 144.8 25.32 Favored 'General case' 0 C--N 1.391 2.382 0 O-C-N 126.146 2.154 . . . . 0.0 113.1 -177.615 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -140.62 131.71 29.38 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.818 0 O-C-N 125.964 2.04 . . . . 0.0 111.107 179.616 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 11.0 tttt -127.25 144.06 51.12 Favored 'General case' 0 C--N 1.394 2.54 0 O-C-N 126.072 2.107 . . . . 0.0 112.089 -179.602 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.2 p -116.52 145.68 43.15 Favored 'General case' 0 N--CA 1.512 2.66 0 O-C-N 125.933 2.02 . . . . 0.0 111.262 179.402 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.45 -17.52 64.22 Favored 'General case' 0 N--CA 1.523 3.179 0 C-N-CA 126.042 1.737 . . . . 0.0 114.037 179.721 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -71.58 -38.68 70.89 Favored 'General case' 0 C--N 1.408 3.129 0 C-N-CA 126.155 1.782 . . . . 0.0 113.286 179.146 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.03 60.16 0.19 Allowed Glycine 1 C--N 1.406 4.425 0 O-C-N 125.949 2.031 . . . . 0.0 113.842 178.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 69.3 mttt -138.99 142.38 38.33 Favored 'General case' 0 C--N 1.399 2.745 0 O-C-N 126.212 1.772 . . . . 0.0 111.545 179.061 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -140.93 116.46 10.17 Favored 'General case' 0 C--N 1.399 2.728 0 O-C-N 125.515 1.759 . . . . 0.0 109.324 178.582 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -154.39 139.68 10.55 Favored 'Isoleucine or valine' 0 N--CA 1.527 3.394 0 C-N-CA 126.507 1.923 . . . . 0.0 111.483 -178.371 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.9 p . . . . . 0 C--N 1.397 2.662 0 O-C-N 125.826 1.954 . . . . 0.0 112.087 179.736 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 . . . . . 0 C--O 1.276 2.491 0 N-CA-C 110.23 -0.285 . . . . 0.0 110.23 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -149.17 121.57 1.44 Allowed 'Isoleucine or valine' 0 N--CA 1.513 2.687 0 C-N-CA 126.293 1.837 . . . . 0.0 109.403 -179.585 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -89.99 143.12 27.06 Favored 'General case' 0 C--N 1.39 2.349 0 O-C-N 126.109 2.131 . . . . 0.0 113.246 -177.527 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -146.6 132.75 13.26 Favored 'Isoleucine or valine' 0 N--CA 1.518 2.949 0 O-C-N 125.975 2.047 . . . . 0.0 110.934 179.696 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.9 tttt -118.57 142.17 47.87 Favored 'General case' 0 C--N 1.393 2.48 0 O-C-N 126.126 2.141 . . . . 0.0 111.924 -179.815 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.4 p -84.66 -34.3 23.05 Favored 'General case' 0 N--CA 1.517 2.903 0 O-C-N 125.996 2.06 . . . . 0.0 112.473 -179.757 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 79.09 -18.7 0.49 Allowed 'General case' 1 N--CA 1.549 4.484 0 C-N-CA 128.959 2.904 . . . . 0.0 112.879 -178.803 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -73.58 -38.38 65.18 Favored 'General case' 0 C--N 1.408 3.129 0 C-N-CA 126.049 1.739 . . . . 0.0 112.959 178.465 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 149.37 42.01 0.03 OUTLIER Glycine 1 C--N 1.406 4.465 0 O-C-N 125.921 2.013 . . . . 0.0 114.722 178.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 77.5 mttt -144.3 142.83 30.67 Favored 'General case' 0 C--N 1.407 3.078 0 C-N-CA 126.106 1.762 . . . . 0.0 111.58 179.227 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -142.35 120.5 12.18 Favored 'General case' 0 C--N 1.4 2.765 0 O-C-N 125.429 1.706 . . . . 0.0 109.128 178.539 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -154.74 139.45 9.68 Favored 'Isoleucine or valine' 0 N--CA 1.528 3.442 0 C-N-CA 126.341 1.856 . . . . 0.0 111.615 -178.208 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 13.6 p . . . . . 0 N--CA 1.513 2.692 0 O-C-N 125.954 2.034 . . . . 0.0 112.033 179.695 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 . . . . . 0 C--O 1.276 2.476 0 N-CA-C 110.115 -0.328 . . . . 0.0 110.115 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.9 119.98 1.62 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.557 0 O-C-N 125.73 1.894 . . . . 0.0 109.417 -179.623 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -84.4 142.84 29.84 Favored 'General case' 0 C--N 1.39 2.337 0 O-C-N 126.193 2.183 . . . . 0.0 112.758 -177.748 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.414 HG21 HG22 ' A' ' 13' ' ' ILE . 2.3 m -140.79 129.22 24.22 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.694 0 O-C-N 125.877 1.986 . . . . 0.0 110.59 179.61 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -125.02 142.62 51.37 Favored 'General case' 0 C--N 1.393 2.499 0 O-C-N 126.061 2.1 . . . . 0.0 112.566 -179.152 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.2 p -91.11 -30.89 16.47 Favored 'General case' 0 N--CA 1.517 2.883 0 O-C-N 125.99 2.057 . . . . 0.0 112.392 179.732 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . 0.355 0.6 OUTLIER 60.36 54.5 3.88 Favored 'General case' 0 C--N 1.418 3.563 0 C-N-CA 129.152 2.981 . . . . 0.0 112.533 -179.195 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -140.35 -42.35 0.41 Allowed 'General case' 0 C--N 1.403 2.906 0 CA-C-N 112.271 -2.24 . . . . 0.0 110.607 178.875 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 156.27 37.75 0.02 OUTLIER Glycine 1 C--N 1.41 4.661 0 O-C-N 126.041 2.088 . . . . 0.0 113.322 179.188 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mtpm? -144.68 145.45 31.74 Favored 'General case' 0 C--N 1.412 3.312 0 C-N-CA 126.327 1.851 . . . . 0.0 112.25 -179.236 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.0 p -141.87 126.11 17.52 Favored 'General case' 0 C--N 1.402 2.872 0 O-C-N 125.489 1.743 . . . . 0.0 109.587 178.291 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.414 HG22 HG21 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -137.12 134.36 47.62 Favored 'Isoleucine or valine' 0 C--N 1.401 2.815 0 O-C-N 125.448 1.718 . . . . 0.0 111.112 -178.123 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 7.0 p . . . . . 0 N--CA 1.51 2.574 0 O-C-N 126.422 2.326 . . . . 0.0 111.832 179.195 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 . . . . . 0 C--O 1.274 2.365 0 N-CA-C 109.849 -0.426 . . . . 0.0 109.849 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.43 120.7 2.54 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.504 0 O-C-N 125.971 2.045 . . . . 0.0 109.073 -179.732 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -88.47 143.02 27.24 Favored 'General case' 0 C--N 1.389 2.307 0 O-C-N 126.06 2.1 . . . . 0.0 113.173 -177.372 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.67 131.62 16.0 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.844 0 O-C-N 125.982 2.052 . . . . 0.0 110.724 179.557 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.48 ' HG3' HG21 ' A' ' 12' ' ' THR . 8.4 tttt -118.79 144.33 46.38 Favored 'General case' 0 C--N 1.392 2.437 0 O-C-N 125.991 2.057 . . . . 0.0 112.499 -179.311 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.9 p -111.6 144.82 40.23 Favored 'General case' 0 N--CA 1.511 2.583 0 O-C-N 126.068 2.105 . . . . 0.0 111.34 179.334 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.6 -16.83 64.09 Favored 'General case' 0 N--CA 1.525 3.292 0 C-N-CA 126.182 1.793 . . . . 0.0 114.494 -179.784 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.19 -37.09 75.03 Favored 'General case' 0 C--N 1.406 3.043 0 C-N-CA 126.182 1.793 . . . . 0.0 113.338 179.011 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.53 51.51 0.5 Allowed Glycine 1 C--N 1.403 4.302 0 O-C-N 126.008 2.068 . . . . 0.0 114.065 178.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 10.1 pttt -143.64 132.88 23.14 Favored 'General case' 0 N--CA 1.519 3.008 0 O-C-N 126.095 1.703 . . . . 0.0 111.141 179.186 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.48 HG21 ' HG3' ' A' ' 6' ' ' LYS . 8.0 p -116.36 132.38 56.69 Favored 'General case' 0 C--N 1.393 2.493 0 O-C-N 125.88 1.988 . . . . 0.0 111.155 -179.872 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.93 138.46 13.74 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.264 0 O-C-N 125.691 1.869 . . . . 0.0 111.592 -179.46 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 18.3 p . . . . . 0 N--CA 1.512 2.631 0 O-C-N 125.952 2.032 . . . . 0.0 111.611 179.598 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.277 2.545 0 N-CA-C 109.973 -0.38 . . . . 0.0 109.973 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -143.8 122.24 6.95 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.431 0 O-C-N 125.712 1.882 . . . . 0.0 109.682 -179.132 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -86.03 143.17 28.25 Favored 'General case' 0 C--N 1.388 2.257 0 O-C-N 126.212 2.195 . . . . 0.0 112.997 -177.85 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.452 HG21 HG21 ' A' ' 13' ' ' ILE . 2.2 m -141.19 119.44 9.63 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.434 0 O-C-N 125.971 2.045 . . . . 0.0 108.914 178.894 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.59 146.3 51.4 Favored 'General case' 0 C--N 1.396 2.62 0 O-C-N 125.911 2.007 . . . . 0.0 113.232 -177.427 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.8 t -125.82 145.1 50.37 Favored 'General case' 0 C--N 1.396 2.604 0 O-C-N 125.961 2.038 . . . . 0.0 110.493 177.585 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -73.26 -8.51 56.15 Favored 'General case' 0 N--CA 1.517 2.913 0 O-C-N 125.994 2.059 . . . . 0.0 114.282 -179.322 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.63 -36.42 73.45 Favored 'General case' 0 C--N 1.407 3.075 0 C-N-CA 126.154 1.782 . . . . 0.0 113.192 178.554 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 125.39 53.47 0.17 Allowed Glycine 1 C--N 1.403 4.288 0 O-C-N 126.038 2.086 . . . . 0.0 113.604 179.13 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -142.11 144.85 33.72 Favored 'General case' 0 N--CA 1.516 2.859 0 O-C-N 126.133 1.725 . . . . 0.0 111.373 179.701 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 12.6 p -138.5 120.91 16.01 Favored 'General case' 0 C--N 1.398 2.681 0 O-C-N 125.411 1.694 . . . . 0.0 109.111 178.382 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.452 HG21 HG21 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -140.52 132.43 31.19 Favored 'Isoleucine or valine' 0 C--N 1.405 2.982 0 O-C-N 125.364 1.665 . . . . 0.0 110.977 -177.849 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 p . . . . . 0 N--CA 1.513 2.687 0 O-C-N 126.367 2.292 . . . . 0.0 111.544 179.208 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 . . . . . 0 C--O 1.282 2.794 0 N-CA-C 109.527 -0.546 . . . . 0.0 109.527 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.287 0.3 OUTLIER -124.44 116.63 48.16 Favored 'Isoleucine or valine' 0 C--N 1.391 2.384 0 O-C-N 125.648 1.842 . . . . 0.0 109.972 -178.938 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -107.97 142.97 37.29 Favored 'General case' 0 C--N 1.391 2.371 0 O-C-N 126.154 2.158 . . . . 0.0 112.876 -178.283 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -141.03 131.6 27.12 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.791 0 O-C-N 125.899 1.999 . . . . 0.0 110.86 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 5.1 tttt -115.4 144.24 44.1 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 126.086 2.117 . . . . 0.0 112.521 -179.257 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.4 p -120.85 145.35 47.71 Favored 'General case' 0 N--CA 1.51 2.573 0 O-C-N 126.146 2.154 . . . . 0.0 111.354 179.647 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -63.9 -17.77 63.54 Favored 'General case' 0 N--CA 1.526 3.334 0 C-N-CA 126.321 1.848 . . . . 0.0 114.572 -179.925 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.64 -36.93 73.67 Favored 'General case' 0 C--N 1.406 3.06 0 C-N-CA 126.094 1.758 . . . . 0.0 113.222 178.857 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.48 51.33 0.5 Allowed Glycine 1 C--N 1.404 4.345 0 O-C-N 125.992 2.057 . . . . 0.0 114.156 178.822 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.8 pttp -143.38 133.33 24.12 Favored 'General case' 0 N--CA 1.519 2.991 0 O-C-N 126.035 1.667 . . . . 0.0 111.329 179.17 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.5 p -117.69 135.55 53.94 Favored 'General case' 0 N--CA 1.511 2.603 0 O-C-N 126.026 2.079 . . . . 0.0 111.085 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -146.97 139.35 19.14 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.206 0 O-C-N 125.413 1.696 . . . . 0.0 112.231 -179.575 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.8 t . . . . . 0 C--N 1.392 2.431 0 O-C-N 126.259 2.224 . . . . 0.0 111.847 178.75 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.3 mt-30 . . . . . 0 C--O 1.277 2.523 0 N-CA-C 109.764 -0.458 . . . . 0.0 109.764 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.62 120.79 2.41 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.512 0 O-C-N 125.619 1.824 . . . . 0.0 109.465 -179.055 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -89.46 143.9 26.46 Favored 'General case' 0 C--N 1.39 2.36 0 O-C-N 126.255 2.222 . . . . 0.0 113.189 -177.449 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.58 131.65 16.24 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.858 0 O-C-N 125.957 2.036 . . . . 0.0 110.818 179.496 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.7 tttt -120.19 142.6 48.84 Favored 'General case' 0 C--N 1.393 2.463 0 O-C-N 126.043 2.089 . . . . 0.0 112.183 -179.57 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.5 p -87.49 -34.51 18.63 Favored 'General case' 0 N--CA 1.517 2.891 0 O-C-N 125.997 2.06 . . . . 0.0 112.462 -179.77 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 79.05 -18.86 0.48 Allowed 'General case' 1 N--CA 1.548 4.426 0 C-N-CA 128.915 2.886 . . . . 0.0 112.859 -178.865 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -73.5 -38.69 65.28 Favored 'General case' 0 C--N 1.408 3.121 0 C-N-CA 126.137 1.775 . . . . 0.0 112.998 178.523 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 150.7 41.67 0.03 OUTLIER Glycine 1 C--N 1.406 4.455 0 O-C-N 125.951 2.032 . . . . 0.0 114.906 179.062 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 79.3 mttt -144.42 142.18 30.14 Favored 'General case' 0 C--N 1.406 3.038 0 C-N-CA 126.141 1.776 . . . . 0.0 111.584 179.212 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.3 p -143.55 121.08 11.74 Favored 'General case' 0 C--N 1.399 2.756 0 C-N-CA 125.938 1.695 . . . . 0.0 109.1 178.688 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -154.74 139.51 9.76 Favored 'Isoleucine or valine' 0 N--CA 1.529 3.476 0 C-N-CA 126.331 1.853 . . . . 0.0 111.672 -178.302 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 13.9 p . . . . . 0 N--CA 1.512 2.667 0 O-C-N 125.905 2.003 . . . . 0.0 111.9 179.678 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.2 mt-30 . . . . . 0 C--O 1.282 2.797 0 N-CA-C 109.514 -0.55 . . . . 0.0 109.514 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.285 0.3 OUTLIER -125.0 116.7 47.95 Favored 'Isoleucine or valine' 0 C--N 1.39 2.329 0 O-C-N 125.669 1.856 . . . . 0.0 109.884 -178.948 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -107.05 142.88 35.99 Favored 'General case' 0 C--N 1.39 2.338 0 O-C-N 126.219 2.199 . . . . 0.0 113.002 -178.079 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -137.48 132.01 44.84 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.76 0 O-C-N 125.964 2.04 . . . . 0.0 110.956 179.744 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.9 tttt -119.02 143.84 46.86 Favored 'General case' 0 C--N 1.392 2.416 0 O-C-N 126.075 2.11 . . . . 0.0 112.351 -179.448 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.0 p -119.46 145.13 46.55 Favored 'General case' 0 N--CA 1.511 2.588 0 O-C-N 126.149 2.155 . . . . 0.0 111.331 179.572 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.93 -19.75 65.78 Favored 'General case' 0 N--CA 1.523 3.207 0 C-N-CA 126.128 1.771 . . . . 0.0 114.223 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -72.07 -37.75 69.55 Favored 'General case' 0 C--N 1.406 3.033 0 C-N-CA 126.109 1.764 . . . . 0.0 113.165 178.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 121.89 52.96 0.22 Allowed Glycine 1 C--N 1.406 4.445 0 O-C-N 125.924 2.015 . . . . 0.0 113.893 178.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.38 142.09 41.73 Favored 'General case' 0 C--N 1.401 2.812 0 O-C-N 126.156 1.739 . . . . 0.0 111.715 179.283 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 6.6 p -137.55 128.51 27.38 Favored 'General case' 0 C--N 1.396 2.617 0 O-C-N 125.688 1.868 . . . . 0.0 110.27 179.34 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.66 139.23 15.79 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.316 0 O-C-N 125.46 1.725 . . . . 0.0 112.052 -179.073 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 t . . . . . 0 C--N 1.393 2.472 0 O-C-N 126.131 2.144 . . . . 0.0 111.975 178.958 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 . . . . . 0 C--O 1.283 2.858 0 N-CA-C 109.441 -0.577 . . . . 0.0 109.441 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.285 0.3 OUTLIER -124.77 116.58 47.78 Favored 'Isoleucine or valine' 0 C--N 1.388 2.282 0 O-C-N 125.652 1.845 . . . . 0.0 110.003 -178.99 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -108.56 140.95 41.18 Favored 'General case' 0 C--N 1.39 2.326 0 O-C-N 126.11 2.131 . . . . 0.0 112.58 -178.272 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.4 m -142.03 131.7 23.72 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.785 0 O-C-N 125.951 2.032 . . . . 0.0 110.926 179.842 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.7 tttt -117.67 143.63 45.99 Favored 'General case' 0 C--N 1.393 2.46 0 O-C-N 126.127 2.142 . . . . 0.0 112.453 -179.333 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.9 p -117.34 145.1 44.25 Favored 'General case' 0 N--CA 1.511 2.611 0 O-C-N 126.105 2.128 . . . . 0.0 111.234 179.502 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.36 -18.53 65.41 Favored 'General case' 0 N--CA 1.524 3.227 0 C-N-CA 126.105 1.762 . . . . 0.0 114.432 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -72.96 -39.24 66.32 Favored 'General case' 0 C--N 1.407 3.096 0 C-N-CA 126.019 1.727 . . . . 0.0 113.028 178.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.55 55.2 0.19 Allowed Glycine 1 C--N 1.406 4.472 0 O-C-N 126.01 2.069 . . . . 0.0 113.594 178.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -138.2 143.05 40.02 Favored 'General case' 0 C--N 1.4 2.79 0 O-C-N 126.218 1.775 . . . . 0.0 111.818 179.563 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.3 p -137.62 127.86 26.18 Favored 'General case' 0 C--N 1.396 2.601 0 O-C-N 125.559 1.787 . . . . 0.0 110.051 179.05 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.3 139.57 17.6 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.293 0 O-C-N 125.475 1.735 . . . . 0.0 112.12 -178.786 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.9 t . . . . . 0 C--N 1.392 2.452 0 O-C-N 126.111 2.132 . . . . 0.0 111.963 178.686 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.276 2.471 0 N-CA-C 110.15 -0.315 . . . . 0.0 110.15 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -148.27 123.48 2.25 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.735 0 O-C-N 125.669 1.855 . . . . 0.0 109.995 -179.459 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.9 m-85 -86.83 144.34 27.06 Favored 'General case' 0 C--N 1.389 2.315 0 O-C-N 126.201 2.188 . . . . 0.0 112.777 -178.261 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -141.18 130.49 24.79 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.772 0 O-C-N 125.831 1.957 . . . . 0.0 111.227 179.713 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.502 ' HG3' HG21 ' A' ' 12' ' ' THR . 0.2 OUTLIER -132.53 143.35 49.68 Favored 'General case' 0 C--N 1.398 2.706 0 O-C-N 125.996 2.06 . . . . 0.0 111.895 -179.609 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 13.5 t -114.27 161.58 17.67 Favored 'General case' 0 N--CA 1.513 2.684 0 O-C-N 125.651 1.844 . . . . 0.0 112.354 179.41 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.6 -23.59 66.21 Favored 'General case' 0 N--CA 1.523 3.185 0 C-N-CA 126.532 1.933 . . . . 0.0 114.235 179.817 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -72.24 -38.6 68.89 Favored 'General case' 0 C--N 1.406 3.043 0 C-N-CA 126.098 1.759 . . . . 0.0 113.338 179.541 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 117.48 65.89 0.34 Allowed Glycine 1 C--N 1.403 4.295 0 O-C-N 126.059 2.099 . . . . 0.0 113.375 179.151 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 53.3 mttt -136.74 144.21 43.69 Favored 'General case' 0 N--CA 1.511 2.601 0 O-C-N 126.359 1.858 . . . . 0.0 111.346 179.496 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.502 HG21 ' HG3' ' A' ' 6' ' ' LYS . 7.2 p -135.58 122.69 21.51 Favored 'General case' 0 C--N 1.397 2.668 0 O-C-N 125.494 1.746 . . . . 0.0 109.809 178.62 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -147.69 136.13 15.2 Favored 'Isoleucine or valine' 0 C--N 1.399 2.745 0 O-C-N 125.569 1.793 . . . . 0.0 111.77 -178.671 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 17.7 p . . . . . 0 N--CA 1.51 2.57 0 O-C-N 126.009 2.068 . . . . 0.0 111.827 179.862 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 . . . . . 0 C--O 1.276 2.453 0 N-CA-C 110.095 -0.335 . . . . 0.0 110.095 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.64 125.52 4.63 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.683 0 O-C-N 125.654 1.846 . . . . 0.0 110.426 -179.164 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 17.8 m-85 -99.35 144.35 28.56 Favored 'General case' 0 C--N 1.391 2.396 0 O-C-N 126.223 2.202 . . . . 0.0 112.565 -178.266 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -139.19 130.64 34.81 Favored 'Isoleucine or valine' 0 N--CA 1.52 3.073 0 O-C-N 125.715 1.884 . . . . 0.0 108.964 179.662 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -129.52 143.97 51.06 Favored 'General case' 0 C--N 1.397 2.635 0 O-C-N 125.788 1.93 . . . . 0.0 112.299 -179.378 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.1 p -126.38 145.17 50.56 Favored 'General case' 0 N--CA 1.51 2.568 0 O-C-N 126.047 2.092 . . . . 0.0 111.014 179.399 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.25 -18.44 37.19 Favored 'General case' 0 N--CA 1.53 3.548 0 C-N-CA 126.497 1.919 . . . . 0.0 114.927 -179.514 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.78 -40.15 63.65 Favored 'General case' 0 C--N 1.405 2.998 0 C-N-CA 125.923 1.689 . . . . 0.0 113.026 179.024 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.67 56.88 0.19 Allowed Glycine 1 C--N 1.405 4.388 0 O-C-N 126.003 2.064 . . . . 0.0 113.143 179.276 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.05 144.75 45.39 Favored 'General case' 0 C--N 1.4 2.761 0 O-C-N 126.329 1.841 . . . . 0.0 111.945 -179.735 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -139.48 126.09 20.55 Favored 'General case' 0 C--N 1.396 2.622 0 O-C-N 125.601 1.813 . . . . 0.0 109.585 178.597 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -133.94 126.66 50.77 Favored 'Isoleucine or valine' 0 C--N 1.4 2.803 0 O-C-N 125.433 1.708 . . . . 0.0 110.591 -178.328 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.9 p . . . . . 0 N--CA 1.508 2.461 0 O-C-N 126.552 2.407 . . . . 0.0 112.214 179.726 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 22.5 mt-30 . . . . . 0 C--O 1.277 2.503 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -144.17 121.74 5.75 Favored 'Isoleucine or valine' 0 N--CA 1.507 2.376 0 O-C-N 125.75 1.906 . . . . 0.0 109.414 -179.209 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -100.24 142.15 32.1 Favored 'General case' 0 C--N 1.392 2.431 0 O-C-N 126.171 2.17 . . . . 0.0 113.111 -177.613 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.534 HG21 HG22 ' A' ' 13' ' ' ILE . 1.5 m -145.54 127.67 9.08 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.651 0 O-C-N 126.054 2.097 . . . . 0.0 110.043 179.61 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -109.39 144.36 37.69 Favored 'General case' 0 C--N 1.394 2.543 0 O-C-N 125.979 2.049 . . . . 0.0 112.872 -178.522 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.5 p -112.54 146.06 39.19 Favored 'General case' 0 N--CA 1.511 2.579 0 O-C-N 126.081 2.113 . . . . 0.0 111.449 179.429 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -60.87 -18.76 58.04 Favored 'General case' 0 N--CA 1.529 3.505 0 C-N-CA 126.427 1.891 . . . . 0.0 114.571 -179.84 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -71.63 -37.35 70.88 Favored 'General case' 0 C--N 1.405 2.995 0 C-N-CA 126.139 1.776 . . . . 0.0 113.184 179.042 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 112.87 51.78 0.52 Allowed Glycine 1 C--N 1.404 4.348 0 O-C-N 125.969 2.043 . . . . 0.0 113.995 178.919 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -143.68 133.7 24.16 Favored 'General case' 0 N--CA 1.519 2.989 0 O-C-N 126.061 1.683 . . . . 0.0 111.309 179.178 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 9.1 p -101.75 134.87 44.23 Favored 'General case' 0 N--CA 1.511 2.603 0 O-C-N 125.853 1.971 . . . . 0.0 111.16 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.534 HG22 HG21 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -135.68 131.22 50.51 Favored 'Isoleucine or valine' 0 C--N 1.399 2.748 0 O-C-N 125.655 1.847 . . . . 0.0 110.673 -178.83 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.2 t . . . . . 0 N--CA 1.513 2.714 0 O-C-N 126.343 2.277 . . . . 0.0 111.858 179.121 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 33.5 mt-30 . . . . . 0 C--O 1.277 2.529 0 N-CA-C 109.925 -0.398 . . . . 0.0 109.925 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.51 120.34 2.38 Favored 'Isoleucine or valine' 0 N--CA 1.51 2.547 0 O-C-N 125.709 1.881 . . . . 0.0 109.314 -179.258 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -103.55 143.94 32.07 Favored 'General case' 0 C--N 1.391 2.394 0 O-C-N 126.229 2.206 . . . . 0.0 113.018 -177.531 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -139.19 130.34 34.08 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.752 0 O-C-N 125.943 2.027 . . . . 0.0 110.66 179.443 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -123.84 143.73 50.16 Favored 'General case' 0 C--N 1.394 2.518 0 O-C-N 126.032 2.083 . . . . 0.0 112.504 -179.102 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.0 p -118.82 146.3 44.95 Favored 'General case' 0 N--CA 1.512 2.636 0 O-C-N 126.096 2.122 . . . . 0.0 111.041 179.146 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -60.85 -19.2 59.57 Favored 'General case' 0 N--CA 1.529 3.475 0 C-N-CA 126.333 1.853 . . . . 0.0 114.513 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -73.64 -38.47 65.0 Favored 'General case' 0 C--N 1.405 2.979 0 C-N-CA 126.092 1.757 . . . . 0.0 113.166 178.93 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 121.77 60.87 0.22 Allowed Glycine 1 C--N 1.406 4.463 0 O-C-N 125.916 2.01 . . . . 0.0 113.711 179.059 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 29.7 mttm -137.07 143.42 42.61 Favored 'General case' 0 C--N 1.398 2.691 0 O-C-N 126.21 1.771 . . . . 0.0 111.733 179.307 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.5 p -138.13 126.58 23.33 Favored 'General case' 0 C--N 1.396 2.599 0 O-C-N 125.613 1.821 . . . . 0.0 110.009 178.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -147.06 139.3 18.98 Favored 'Isoleucine or valine' 0 C--N 1.401 2.814 0 O-C-N 125.431 1.707 . . . . 0.0 112.471 -178.632 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 8.8 t . . . . . 0 N--CA 1.511 2.598 0 O-C-N 126.092 2.12 . . . . 0.0 111.962 179.256 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 17.4 mt-30 . . . . . 0 C--O 1.275 2.435 0 N-CA-C 110.272 -0.27 . . . . 0.0 110.272 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.61 119.56 1.64 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.544 0 O-C-N 125.663 1.852 . . . . 0.0 109.016 -179.52 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -90.41 144.6 25.66 Favored 'General case' 0 C--N 1.39 2.354 0 O-C-N 126.121 2.138 . . . . 0.0 113.328 -177.339 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -143.49 131.16 18.37 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.872 0 O-C-N 125.964 2.04 . . . . 0.0 110.718 179.442 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.7 tttt -119.05 144.29 46.64 Favored 'General case' 0 C--N 1.393 2.496 0 O-C-N 126.022 2.076 . . . . 0.0 112.545 -179.28 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.8 p -112.0 144.5 41.25 Favored 'General case' 0 N--CA 1.51 2.55 0 O-C-N 126.021 2.076 . . . . 0.0 111.319 179.357 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.46 -16.28 64.0 Favored 'General case' 0 N--CA 1.525 3.297 0 C-N-CA 126.155 1.782 . . . . 0.0 114.441 -179.659 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -69.8 -36.72 75.9 Favored 'General case' 0 N--CA 1.521 3.1 0 C-N-CA 126.135 1.774 . . . . 0.0 113.363 178.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.97 50.76 0.5 Allowed Glycine 1 C--N 1.404 4.309 0 O-C-N 125.989 2.056 . . . . 0.0 114.036 178.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.9 pttt -143.75 133.84 24.26 Favored 'General case' 0 N--CA 1.519 3.013 0 O-C-N 126.09 1.7 . . . . 0.0 111.232 179.259 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.1 p -115.8 132.17 56.72 Favored 'General case' 0 N--CA 1.509 2.485 0 O-C-N 125.845 1.965 . . . . 0.0 111.096 -179.891 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.56 138.22 13.88 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.23 0 O-C-N 125.615 1.822 . . . . 0.0 111.559 -179.481 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.5 p . . . . . 0 C--N 1.395 2.563 0 O-C-N 125.983 2.052 . . . . 0.0 111.911 179.519 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 6.9 mt-30 . . . . . 0 C--O 1.282 2.782 0 N-CA-C 109.705 -0.48 . . . . 0.0 109.705 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.282 0.3 OUTLIER -125.62 117.54 49.64 Favored 'Isoleucine or valine' 0 C--N 1.39 2.366 0 O-C-N 125.676 1.86 . . . . 0.0 109.827 -179.073 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -107.2 142.54 36.77 Favored 'General case' 0 C--N 1.39 2.327 0 O-C-N 126.268 2.23 . . . . 0.0 112.813 -178.247 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -134.16 131.7 55.46 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.7 0 O-C-N 125.911 2.007 . . . . 0.0 110.957 179.711 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.5 tttt -119.01 143.49 47.04 Favored 'General case' 0 C--N 1.393 2.465 0 O-C-N 126.102 2.126 . . . . 0.0 112.35 -179.409 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.7 p -121.83 145.3 48.2 Favored 'General case' 0 N--CA 1.51 2.546 0 O-C-N 126.012 2.07 . . . . 0.0 111.344 179.647 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -67.4 -19.29 65.38 Favored 'General case' 0 N--CA 1.523 3.178 0 C-N-CA 126.124 1.769 . . . . 0.0 114.277 -179.904 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -72.6 -39.15 67.54 Favored 'General case' 0 C--N 1.408 3.111 0 C-N-CA 125.971 1.708 . . . . 0.0 113.083 179.154 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.01 55.03 0.19 Allowed Glycine 1 C--N 1.405 4.4 0 O-C-N 126.043 2.089 . . . . 0.0 113.665 179.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -138.84 142.83 38.65 Favored 'General case' 0 C--N 1.4 2.772 0 O-C-N 126.185 1.756 . . . . 0.0 111.707 179.583 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.2 p -137.64 127.25 25.18 Favored 'General case' 0 C--N 1.397 2.636 0 O-C-N 125.623 1.827 . . . . 0.0 109.951 179.05 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.04 139.24 17.69 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.207 0 O-C-N 125.358 1.661 . . . . 0.0 112.207 -178.682 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.0 t . . . . . 0 N--CA 1.508 2.433 0 O-C-N 126.19 2.181 . . . . 0.0 111.822 178.726 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 . . . . . 0 C--O 1.277 2.521 0 N-CA-C 110.026 -0.361 . . . . 0.0 110.026 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.29 121.86 3.11 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.512 0 O-C-N 125.694 1.871 . . . . 0.0 109.62 -179.201 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -101.02 142.92 31.8 Favored 'General case' 0 C--N 1.389 2.323 0 O-C-N 126.11 2.131 . . . . 0.0 112.92 -177.835 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -132.99 128.15 56.12 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.651 0 O-C-N 125.956 2.035 . . . . 0.0 110.595 179.53 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.469 ' HG3' HG21 ' A' ' 12' ' ' THR . 9.1 tttt -129.19 143.01 50.7 Favored 'General case' 0 C--N 1.394 2.532 0 O-C-N 126.077 2.11 . . . . 0.0 112.034 -179.142 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.0 t -123.83 156.95 35.23 Favored 'General case' 0 N--CA 1.511 2.604 0 O-C-N 125.884 1.99 . . . . 0.0 111.968 178.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.16 -18.9 65.64 Favored 'General case' 0 N--CA 1.523 3.203 0 C-N-CA 126.402 1.881 . . . . 0.0 114.31 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -71.82 -37.8 70.28 Favored 'General case' 0 C--N 1.406 3.034 0 C-N-CA 126.085 1.754 . . . . 0.0 113.163 179.049 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 119.77 64.93 0.28 Allowed Glycine 1 C--N 1.405 4.362 0 O-C-N 126.004 2.065 . . . . 0.0 113.324 179.111 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 63.6 mttt -136.19 142.5 44.12 Favored 'General case' 0 C--N 1.397 2.654 0 O-C-N 126.338 1.846 . . . . 0.0 111.676 179.569 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.469 HG21 ' HG3' ' A' ' 6' ' ' LYS . 7.6 p -143.17 112.62 6.83 Favored 'General case' 0 C--N 1.4 2.786 0 O-C-N 125.482 1.739 . . . . 0.0 109.175 178.409 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.68 139.0 15.59 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.264 0 C-N-CA 125.919 1.688 . . . . 0.0 112.119 -178.187 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.7 t . . . . . 0 C--N 1.392 2.453 0 O-C-N 126.221 2.201 . . . . 0.0 111.658 178.745 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 . . . . . 0 C--O 1.274 2.391 0 N-CA-C 111.582 0.216 . . . . 0.0 111.582 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -137.2 124.4 30.42 Favored 'Isoleucine or valine' 0 C--N 1.39 2.368 0 O-C-N 125.838 1.961 . . . . 0.0 109.949 179.173 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -96.3 144.93 26.03 Favored 'General case' 0 C--N 1.39 2.361 0 O-C-N 126.052 2.095 . . . . 0.0 113.017 -177.9 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -140.07 133.29 34.97 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.905 0 O-C-N 125.809 1.943 . . . . 0.0 111.246 179.745 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.468 ' HG3' HG21 ' A' ' 12' ' ' THR . 9.0 tttt -125.05 143.63 50.81 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 126.104 2.128 . . . . 0.0 112.34 -179.543 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.3 p -107.44 145.77 32.58 Favored 'General case' 0 N--CA 1.513 2.68 0 O-C-N 125.841 1.963 . . . . 0.0 111.742 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.6 mm? -67.02 -21.13 65.95 Favored 'General case' 0 N--CA 1.52 3.063 0 C-N-CA 126.471 1.908 . . . . 0.0 114.411 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.64 -38.07 67.83 Favored 'General case' 0 C--N 1.406 3.057 0 C-N-CA 125.954 1.701 . . . . 0.0 113.382 179.668 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.33 52.55 0.22 Allowed Glycine 1 C--N 1.403 4.277 0 O-C-N 125.975 2.047 . . . . 0.0 113.863 179.184 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.38 143.25 43.91 Favored 'General case' 0 C--N 1.399 2.724 0 O-C-N 126.217 1.775 . . . . 0.0 111.457 179.372 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.468 HG21 ' HG3' ' A' ' 6' ' ' LYS . 8.4 p -130.27 127.94 40.55 Favored 'General case' 0 C--N 1.395 2.57 0 O-C-N 125.601 1.813 . . . . 0.0 110.699 179.654 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.79 135.68 8.49 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.186 0 C-N-CA 126.473 1.909 . . . . 0.0 111.154 -179.344 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.7 p . . . . . 0 N--CA 1.51 2.531 0 O-C-N 125.962 2.039 . . . . 0.0 112.074 -179.956 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.0 mt-30 . . . . . 0 C--O 1.277 2.527 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.32 119.93 1.81 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.54 0 O-C-N 125.623 1.827 . . . . 0.0 109.153 -179.441 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -91.48 144.34 25.66 Favored 'General case' 0 C--N 1.39 2.339 0 O-C-N 126.08 2.112 . . . . 0.0 113.127 -177.389 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -143.87 131.35 17.67 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.87 0 O-C-N 125.914 2.008 . . . . 0.0 110.77 179.447 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.2 tttt -118.65 144.39 46.2 Favored 'General case' 0 C--N 1.393 2.495 0 O-C-N 126.038 2.086 . . . . 0.0 112.477 -179.306 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.4 p -112.45 144.67 41.51 Favored 'General case' 0 N--CA 1.512 2.627 0 O-C-N 126.118 2.136 . . . . 0.0 111.291 179.493 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.0 -17.04 64.42 Favored 'General case' 0 N--CA 1.524 3.275 0 C-N-CA 126.22 1.808 . . . . 0.0 114.417 -179.766 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.49 -36.84 76.89 Favored 'General case' 0 C--N 1.407 3.095 0 C-N-CA 126.207 1.803 . . . . 0.0 113.322 178.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.55 51.28 0.5 Allowed Glycine 1 C--N 1.404 4.313 0 O-C-N 125.966 2.041 . . . . 0.0 113.997 178.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.3 pttp -143.77 133.29 23.49 Favored 'General case' 0 N--CA 1.518 2.965 0 O-C-N 126.108 1.711 . . . . 0.0 111.177 179.281 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -115.96 131.9 56.8 Favored 'General case' 0 C--N 1.394 2.512 0 O-C-N 125.902 2.001 . . . . 0.0 111.043 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.38 138.36 14.22 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.244 0 O-C-N 125.602 1.814 . . . . 0.0 111.623 -179.369 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 16.3 p . . . . . 0 C--N 1.395 2.554 0 O-C-N 125.92 2.013 . . . . 0.0 111.786 179.563 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 . . . . . 0 C--O 1.275 2.399 0 N-CA-C 110.169 -0.308 . . . . 0.0 110.169 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.37 122.88 2.57 Favored 'Isoleucine or valine' 0 N--CA 1.511 2.591 0 O-C-N 125.741 1.9 . . . . 0.0 109.88 -179.619 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -87.69 144.0 26.88 Favored 'General case' 0 C--N 1.39 2.334 0 O-C-N 126.3 2.25 . . . . 0.0 112.461 -178.228 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -139.78 132.34 35.01 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.877 0 O-C-N 125.723 1.89 . . . . 0.0 111.243 179.752 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.9 tttt -126.76 144.4 50.96 Favored 'General case' 0 C--N 1.395 2.56 0 O-C-N 126.051 2.094 . . . . 0.0 112.273 -179.503 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.0 p -119.21 145.73 45.79 Favored 'General case' 0 N--CA 1.513 2.699 0 O-C-N 126.037 2.085 . . . . 0.0 111.347 179.456 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.94 -19.54 65.9 Favored 'General case' 0 N--CA 1.525 3.292 0 C-N-CA 126.184 1.794 . . . . 0.0 114.436 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.86 -39.32 69.75 Favored 'General case' 0 C--N 1.407 3.106 0 C-N-CA 126.0 1.72 . . . . 0.0 113.157 179.125 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.14 55.06 0.18 Allowed Glycine 1 C--N 1.404 4.347 0 O-C-N 125.997 2.061 . . . . 0.0 113.611 179.024 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -137.97 143.17 40.57 Favored 'General case' 0 C--N 1.4 2.781 0 O-C-N 126.176 1.75 . . . . 0.0 111.699 179.648 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -137.17 128.66 28.41 Favored 'General case' 0 C--N 1.395 2.583 0 O-C-N 125.633 1.833 . . . . 0.0 110.047 179.017 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -147.82 137.64 16.54 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.243 0 O-C-N 125.412 1.695 . . . . 0.0 112.045 -178.687 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.1 p . . . . . 0 N--CA 1.51 2.55 0 O-C-N 126.168 2.168 . . . . 0.0 111.454 179.241 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 . . . . . 0 C--O 1.272 2.283 0 N-CA-C 109.794 -0.447 . . . . 0.0 109.794 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.23 120.15 1.89 Allowed 'Isoleucine or valine' 0 N--CA 1.509 2.483 0 O-C-N 125.973 2.045 . . . . 0.0 108.919 -179.743 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 -86.87 139.86 30.24 Favored 'General case' 0 C--N 1.39 2.329 0 O-C-N 126.011 2.069 . . . . 0.0 113.062 -177.387 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.3 p -136.32 123.2 32.09 Favored 'Isoleucine or valine' 0 C--N 1.4 2.762 0 O-C-N 126.006 2.066 . . . . 0.0 108.853 179.65 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -115.47 143.99 44.5 Favored 'General case' 0 C--N 1.391 2.398 0 O-C-N 126.199 2.187 . . . . 0.0 112.374 -179.376 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.5 p -114.93 144.63 43.26 Favored 'General case' 0 N--CA 1.51 2.563 0 O-C-N 126.062 2.101 . . . . 0.0 111.412 179.562 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.05 -16.89 64.31 Favored 'General case' 0 N--CA 1.524 3.267 0 C-N-CA 126.264 1.826 . . . . 0.0 114.458 -179.668 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.59 -36.89 76.66 Favored 'General case' 0 C--N 1.407 3.07 0 C-N-CA 126.173 1.789 . . . . 0.0 113.347 179.046 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.99 51.02 0.49 Allowed Glycine 1 C--N 1.403 4.261 0 O-C-N 126.062 2.101 . . . . 0.0 114.077 178.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.8 pttt -143.67 132.69 22.88 Favored 'General case' 0 N--CA 1.519 2.998 0 C-N-CA 125.941 1.696 . . . . 0.0 111.041 179.288 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -116.4 133.91 55.47 Favored 'General case' 0 N--CA 1.509 2.503 0 O-C-N 125.857 1.973 . . . . 0.0 111.22 -179.867 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -149.82 136.59 12.84 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.253 0 O-C-N 125.681 1.863 . . . . 0.0 111.522 -179.528 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 18.6 p . . . . . 0 N--CA 1.511 2.604 0 O-C-N 125.999 2.062 . . . . 0.0 111.577 179.683 . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 . . . . . 0 C--O 1.276 2.489 0 N-CA-C 110.258 -0.275 . . . . 0.0 110.258 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -148.68 119.13 1.24 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.563 0 C-N-CA 126.476 1.91 . . . . 0.0 108.946 -179.691 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -88.12 143.42 27.08 Favored 'General case' 0 C--N 1.389 2.309 0 O-C-N 126.102 2.126 . . . . 0.0 113.571 -177.05 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.82 127.27 10.21 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.68 0 O-C-N 126.111 2.132 . . . . 0.0 109.859 179.094 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.544 ' HG2' HG21 ' A' ' 12' ' ' THR . 63.5 mttt -122.16 143.18 49.72 Favored 'General case' 0 C--N 1.391 2.412 0 O-C-N 125.894 1.996 . . . . 0.0 112.627 -178.622 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.5 p -89.71 -29.43 18.74 Favored 'General case' 0 N--CA 1.513 2.719 0 O-C-N 125.837 1.961 . . . . 0.0 112.236 179.26 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 75.78 -9.34 1.45 Allowed 'General case' 1 N--CA 1.547 4.418 0 C-N-CA 128.734 2.814 . . . . 0.0 113.134 -179.804 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.72 -36.96 67.91 Favored 'General case' 0 C--N 1.407 3.067 0 C-N-CA 126.191 1.797 . . . . 0.0 113.058 178.4 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 168.68 -51.0 0.22 Allowed Glycine 1 C--N 1.405 4.415 0 O-C-N 125.891 1.994 . . . . 0.0 114.107 179.486 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.65 145.75 42.97 Favored 'General case' 0 N--CA 1.521 3.104 0 C-N-CA 126.179 1.792 . . . . 0.0 113.648 -178.899 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.544 HG21 ' HG2' ' A' ' 6' ' ' LYS . 8.2 p -136.65 132.8 35.49 Favored 'General case' 0 C--N 1.397 2.652 0 O-C-N 125.896 1.998 . . . . 0.0 110.428 179.207 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -148.85 139.86 17.13 Favored 'Isoleucine or valine' 0 N--CA 1.527 3.422 0 O-C-N 125.252 1.595 . . . . 0.0 112.445 -178.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 p . . . . . 0 C--N 1.396 2.62 0 O-C-N 126.131 2.144 . . . . 0.0 111.564 179.07 . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . 0.436 ' HG2' ' HG1' ' A' ' 14' ' ' THR . 2.9 tt0 . . . . . 0 C--O 1.282 2.784 0 N-CA-C 109.229 -0.656 . . . . 0.0 109.229 . . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.287 0.3 OUTLIER -122.99 116.26 48.19 Favored 'Isoleucine or valine' 0 C--N 1.388 2.265 0 O-C-N 125.738 1.899 . . . . 0.0 110.145 -178.856 . . . . . . . . 3 3 . 1 . 022 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -99.92 138.62 36.74 Favored 'General case' 0 C--N 1.391 2.373 0 O-C-N 126.113 2.133 . . . . 0.0 112.622 -178.127 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 8.6 p -134.4 124.52 45.39 Favored 'Isoleucine or valine' 0 C--N 1.399 2.723 0 O-C-N 126.02 2.075 . . . . 0.0 109.24 179.916 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.8 tttt -113.43 143.41 44.53 Favored 'General case' 0 C--N 1.391 2.376 0 O-C-N 126.374 2.296 . . . . 0.0 112.199 -179.687 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.7 p -118.79 145.56 45.51 Favored 'General case' 0 N--CA 1.511 2.592 0 O-C-N 125.967 2.042 . . . . 0.0 111.366 179.709 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.34 -17.47 64.78 Favored 'General case' 0 N--CA 1.523 3.198 0 C-N-CA 126.19 1.796 . . . . 0.0 114.291 179.873 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.91 -39.08 69.76 Favored 'General case' 0 C--N 1.407 3.096 0 C-N-CA 126.157 1.783 . . . . 0.0 113.178 179.126 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.95 57.58 0.2 Allowed Glycine 1 C--N 1.404 4.34 0 O-C-N 125.92 2.013 . . . . 0.0 113.45 179.101 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 32.0 mttm -136.16 143.41 44.45 Favored 'General case' 0 C--N 1.397 2.637 0 O-C-N 126.32 1.835 . . . . 0.0 111.812 179.456 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -140.49 116.16 10.21 Favored 'General case' 0 C--N 1.398 2.705 0 O-C-N 125.502 1.751 . . . . 0.0 109.287 178.548 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.78 138.09 13.52 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.266 0 C-N-CA 126.223 1.809 . . . . 0.0 111.554 -178.321 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.436 ' HG1' ' HG2' ' A' ' 2' ' ' GLN . 12.0 t . . . . . 0 C--N 1.392 2.414 0 O-C-N 126.104 2.127 . . . . 0.0 112.383 179.18 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 . . . . . 0 C--O 1.276 2.467 0 N-CA-C 110.134 -0.321 . . . . 0.0 110.134 . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.7 119.3 1.57 Allowed 'Isoleucine or valine' 0 N--CA 1.511 2.608 0 O-C-N 125.671 1.857 . . . . 0.0 109.063 -179.41 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.3 m-85 -89.36 143.13 27.06 Favored 'General case' 0 C--N 1.39 2.327 0 O-C-N 126.09 2.119 . . . . 0.0 113.052 -177.367 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 8.7 p -133.64 123.49 45.87 Favored 'Isoleucine or valine' 0 C--N 1.399 2.722 0 O-C-N 126.005 2.066 . . . . 0.0 109.17 179.537 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 3.8 tttp -117.56 143.93 45.62 Favored 'General case' 0 C--N 1.391 2.376 0 O-C-N 126.313 2.258 . . . . 0.0 112.404 -179.388 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.1 p -114.21 144.73 42.72 Favored 'General case' 0 C--N 1.395 2.565 0 O-C-N 125.939 2.024 . . . . 0.0 111.425 179.603 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -20.06 64.21 Favored 'General case' 0 N--CA 1.522 3.155 0 C-N-CA 126.109 1.764 . . . . 0.0 114.193 -179.915 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.99 -37.35 72.7 Favored 'General case' 0 C--N 1.406 3.06 0 C-N-CA 126.147 1.779 . . . . 0.0 113.372 179.25 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.2 52.11 0.22 Allowed Glycine 1 C--N 1.404 4.34 0 O-C-N 125.986 2.054 . . . . 0.0 113.952 178.997 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.97 142.57 42.6 Favored 'General case' 0 C--N 1.401 2.808 0 O-C-N 126.13 1.723 . . . . 0.0 111.597 179.236 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -134.84 128.01 31.88 Favored 'General case' 0 C--N 1.395 2.558 0 O-C-N 125.58 1.8 . . . . 0.0 110.531 179.415 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.78 137.77 11.82 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.313 0 C-N-CA 126.352 1.861 . . . . 0.0 111.397 -179.164 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 16.4 p . . . . . 0 C--N 1.396 2.602 0 O-C-N 125.938 2.024 . . . . 0.0 111.899 179.721 . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 28.3 mt-30 . . . . . 0 C--O 1.278 2.581 0 N-CA-C 110.075 -0.343 . . . . 0.0 110.075 . . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -142.88 120.84 7.03 Favored 'Isoleucine or valine' 0 N--CA 1.507 2.389 0 O-C-N 125.703 1.877 . . . . 0.0 109.493 -179.212 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -103.24 143.51 32.55 Favored 'General case' 0 C--N 1.392 2.421 0 O-C-N 126.148 2.155 . . . . 0.0 113.198 -177.469 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -141.71 125.16 15.6 Favored 'Isoleucine or valine' 0 N--CA 1.51 2.551 0 O-C-N 126.048 2.092 . . . . 0.0 109.532 179.073 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.476 ' HG2' HG23 ' A' ' 12' ' ' THR . 47.1 mttt -113.55 141.76 46.78 Favored 'General case' 0 C--N 1.392 2.429 0 O-C-N 125.828 1.955 . . . . 0.0 112.64 -178.207 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.3 p -92.73 -32.62 14.64 Favored 'General case' 0 N--CA 1.517 2.879 0 O-C-N 126.048 2.093 . . . . 0.0 112.48 -179.896 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 77.42 -10.31 1.37 Allowed 'General case' 1 N--CA 1.548 4.436 0 C-N-CA 128.818 2.847 . . . . 0.0 112.811 -179.005 . . . . . . . . 3 3 . 1 . 024 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -72.88 -37.62 67.25 Favored 'General case' 0 C--N 1.407 3.087 0 C-N-CA 126.251 1.82 . . . . 0.0 113.022 178.192 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 144.3 37.15 0.07 OUTLIER Glycine 1 C--N 1.406 4.427 0 O-C-N 125.925 2.016 . . . . 0.0 115.065 178.873 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.0 pttt -150.45 137.34 19.2 Favored 'General case' 0 N--CA 1.527 3.395 0 C-N-CA 126.19 1.796 . . . . 0.0 111.533 179.178 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 12' ' ' THR . . . . . 0.476 HG23 ' HG2' ' A' ' 6' ' ' LYS . 11.8 p -133.67 131.44 39.52 Favored 'General case' 0 N--CA 1.511 2.578 0 O-C-N 125.771 1.919 . . . . 0.0 110.719 179.562 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.03 140.91 17.7 Favored 'Isoleucine or valine' 0 N--CA 1.526 3.33 0 O-C-N 125.502 1.751 . . . . 0.0 112.44 -179.026 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.7 t . . . . . 0 C--N 1.395 2.556 0 O-C-N 126.181 2.175 . . . . 0.0 111.162 178.006 . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.274 2.372 0 N-CA-C 109.906 -0.405 . . . . 0.0 109.906 . . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.87 120.94 1.81 Allowed 'Isoleucine or valine' 0 N--CA 1.511 2.597 0 O-C-N 125.771 1.919 . . . . 0.0 109.179 -179.678 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -87.35 141.59 28.52 Favored 'General case' 0 C--N 1.389 2.309 0 O-C-N 126.15 2.156 . . . . 0.0 112.975 -177.5 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -146.09 131.67 12.85 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.891 0 O-C-N 125.943 2.027 . . . . 0.0 110.7 179.652 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -113.51 143.76 43.99 Favored 'General case' 0 C--N 1.393 2.498 0 O-C-N 125.978 2.049 . . . . 0.0 112.484 -179.339 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -100.86 143.61 30.8 Favored 'General case' 0 C--N 1.396 2.588 0 O-C-N 125.956 2.035 . . . . 0.0 111.01 179.728 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -26.58 63.82 Favored 'General case' 0 N--CA 1.522 3.138 0 C-N-CA 126.224 1.81 . . . . 0.0 114.106 -179.829 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -71.7 -37.23 70.7 Favored 'General case' 0 C--N 1.404 2.977 0 C-N-CA 126.061 1.744 . . . . 0.0 113.327 179.661 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 126.52 53.75 0.15 Allowed Glycine 1 C--N 1.403 4.287 0 O-C-N 126.046 2.091 . . . . 0.0 113.374 179.247 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 62.7 mttt -135.84 144.61 45.75 Favored 'General case' 0 C--N 1.4 2.794 0 O-C-N 126.238 1.787 . . . . 0.0 111.775 179.763 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.2 p -134.76 125.99 28.05 Favored 'General case' 0 C--N 1.396 2.623 0 O-C-N 125.502 1.751 . . . . 0.0 110.15 179.205 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -153.56 138.68 10.67 Favored 'Isoleucine or valine' 0 N--CA 1.518 2.96 0 C-N-CA 126.305 1.842 . . . . 0.0 111.797 -178.9 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.4 p . . . . . 0 N--CA 1.511 2.599 0 O-C-N 126.02 2.075 . . . . 0.0 111.533 179.363 . . . . . . . . 0 0 . 1 . 026 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 32.3 mt-30 . . . . . 0 C--O 1.277 2.534 0 N-CA-C 110.092 -0.336 . . . . 0.0 110.092 . . . . . . . . . 0 0 . 1 . 026 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -144.81 121.54 4.45 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.433 0 O-C-N 125.703 1.877 . . . . 0.0 109.638 -179.189 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -104.58 143.66 32.75 Favored 'General case' 0 C--N 1.39 2.363 0 O-C-N 126.207 2.192 . . . . 0.0 112.971 -177.654 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -131.95 129.5 60.67 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.66 0 O-C-N 125.885 1.991 . . . . 0.0 110.532 179.434 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 5.8 tttt -117.43 143.53 45.92 Favored 'General case' 0 C--N 1.393 2.475 0 O-C-N 126.073 2.108 . . . . 0.0 112.43 -179.073 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.0 p -123.23 145.31 48.76 Favored 'General case' 0 N--CA 1.51 2.566 0 O-C-N 126.091 2.119 . . . . 0.0 111.242 179.491 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.77 -19.47 65.75 Favored 'General case' 0 N--CA 1.523 3.182 0 C-N-CA 126.055 1.742 . . . . 0.0 114.285 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -72.88 -38.7 66.89 Favored 'General case' 0 C--N 1.406 3.055 0 C-N-CA 126.146 1.778 . . . . 0.0 113.037 179.027 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.49 53.3 0.2 Allowed Glycine 1 C--N 1.405 4.381 0 O-C-N 126.017 2.073 . . . . 0.0 113.946 178.865 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.96 141.64 40.51 Favored 'General case' 0 C--N 1.402 2.854 0 O-C-N 126.149 1.735 . . . . 0.0 111.755 179.189 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.1 p -139.68 129.68 24.95 Favored 'General case' 0 C--N 1.396 2.595 0 O-C-N 125.636 1.835 . . . . 0.0 110.304 179.334 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.82 139.3 16.74 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.283 0 O-C-N 125.519 1.762 . . . . 0.0 112.118 -179.055 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 10.0 t . . . . . 0 N--CA 1.508 2.452 0 O-C-N 126.233 2.208 . . . . 0.0 111.653 178.769 . . . . . . . . 0 0 . 1 . 027 nuclear orig core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 . . . . . 0 C--O 1.276 2.467 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 0 0 . 1 . 027 nuclear orig core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.94 116.92 1.16 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.57 0 O-C-N 125.666 1.854 . . . . 0.0 109.118 -179.712 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -87.78 144.68 26.48 Favored 'General case' 0 C--N 1.389 2.315 0 O-C-N 126.07 2.106 . . . . 0.0 113.275 -177.215 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -138.16 130.74 40.06 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.751 0 O-C-N 125.961 2.038 . . . . 0.0 110.732 179.367 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -124.84 144.46 50.29 Favored 'General case' 0 C--N 1.393 2.47 0 O-C-N 126.041 2.088 . . . . 0.0 112.536 -179.22 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.1 p -117.37 144.38 45.0 Favored 'General case' 0 N--CA 1.511 2.598 0 O-C-N 126.03 2.081 . . . . 0.0 111.27 179.478 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.26 -19.68 63.93 Favored 'General case' 0 N--CA 1.522 3.134 0 C-N-CA 126.108 1.763 . . . . 0.0 114.114 -179.93 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.67 -37.41 73.67 Favored 'General case' 0 C--N 1.406 3.045 0 C-N-CA 126.143 1.777 . . . . 0.0 113.371 179.197 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.9 52.08 0.21 Allowed Glycine 1 C--N 1.404 4.316 0 O-C-N 126.042 2.089 . . . . 0.0 113.955 178.935 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -137.59 141.79 41.3 Favored 'General case' 0 C--N 1.401 2.844 0 O-C-N 126.108 1.711 . . . . 0.0 111.554 179.172 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.4 p -137.13 127.69 26.84 Favored 'General case' 0 C--N 1.396 2.59 0 O-C-N 125.616 1.823 . . . . 0.0 110.302 179.445 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.39 138.32 13.03 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.231 0 C-N-CA 126.271 1.828 . . . . 0.0 111.789 -179.131 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.9 p . . . . . 0 C--O 1.277 2.521 0 O-C-N 126.049 2.093 . . . . 0.0 111.551 179.15 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.507 2.388 0 N-CA-C 112.315 0.487 . . . . 0.0 112.315 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 13.2 mt-30 -124.87 129.38 50.28 Favored 'General case' 0 C--O 1.277 2.517 0 O-C-N 126.281 2.238 . . . . 0.0 110.264 178.688 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.656 HD13 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -146.12 120.82 2.82 Favored 'Isoleucine or valine' 0 N--CA 1.511 2.59 0 O-C-N 125.608 1.818 . . . . 0.0 109.572 -179.282 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -90.87 144.8 25.32 Favored 'General case' 0 C--N 1.391 2.382 0 O-C-N 126.146 2.154 . . . . 0.0 113.1 -177.615 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -140.62 131.71 29.38 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.818 0 O-C-N 125.964 2.04 . . . . 0.0 111.107 179.616 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 11.0 tttt -127.25 144.06 51.12 Favored 'General case' 0 C--N 1.394 2.54 0 O-C-N 126.072 2.107 . . . . 0.0 112.089 -179.602 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.2 p -116.52 145.68 43.15 Favored 'General case' 0 N--CA 1.512 2.66 0 O-C-N 125.933 2.02 . . . . 0.0 111.262 179.402 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.45 -17.52 64.22 Favored 'General case' 0 N--CA 1.523 3.179 0 C-N-CA 126.042 1.737 . . . . 0.0 114.037 179.721 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -71.58 -38.68 70.89 Favored 'General case' 0 C--N 1.408 3.129 0 C-N-CA 126.155 1.782 . . . . 0.0 113.286 179.146 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.03 60.16 0.19 Allowed Glycine 1 C--N 1.406 4.425 0 O-C-N 125.949 2.031 . . . . 0.0 113.842 178.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 69.3 mttt -138.99 142.38 38.33 Favored 'General case' 0 C--N 1.399 2.745 0 O-C-N 126.212 1.772 . . . . 0.0 111.545 179.061 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -140.93 116.46 10.17 Favored 'General case' 0 C--N 1.399 2.728 0 O-C-N 125.515 1.759 . . . . 0.0 109.324 178.582 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -154.39 139.68 10.55 Favored 'Isoleucine or valine' 0 N--CA 1.527 3.394 0 C-N-CA 126.507 1.923 . . . . 0.0 111.483 -178.371 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.9 p -83.24 142.33 31.22 Favored 'General case' 0 C--N 1.397 2.662 0 O-C-N 125.826 1.954 . . . . 0.0 112.087 179.736 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.656 ' HB3' HD13 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -109.24 105.45 14.88 Favored 'General case' 0 C--O 1.282 2.779 0 O-C-N 125.981 2.051 . . . . 0.0 107.494 177.564 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 -128.63 143.41 50.94 Favored 'General case' 0 C--N 1.394 2.536 0 O-C-N 125.243 1.589 . . . . 0.0 112.239 -177.004 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.519 3.0 0 O-C-N 125.608 1.818 . . . . 0.0 111.843 -179.993 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.274 2.363 0 N-CA-C 112.224 0.453 . . . . 0.0 112.224 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 -129.92 128.5 42.29 Favored 'General case' 0 C--N 1.396 2.616 0 O-C-N 125.865 1.978 . . . . 0.0 110.23 178.696 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.583 HD13 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -149.17 121.57 1.44 Allowed 'Isoleucine or valine' 0 N--CA 1.513 2.687 0 C-N-CA 126.293 1.837 . . . . 0.0 109.403 -179.585 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -89.99 143.12 27.06 Favored 'General case' 0 C--N 1.39 2.349 0 O-C-N 126.109 2.131 . . . . 0.0 113.246 -177.527 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -146.6 132.75 13.26 Favored 'Isoleucine or valine' 0 N--CA 1.518 2.949 0 O-C-N 125.975 2.047 . . . . 0.0 110.934 179.696 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.9 tttt -118.57 142.17 47.87 Favored 'General case' 0 C--N 1.393 2.48 0 O-C-N 126.126 2.141 . . . . 0.0 111.924 -179.815 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.4 p -84.66 -34.3 23.05 Favored 'General case' 0 N--CA 1.517 2.903 0 O-C-N 125.996 2.06 . . . . 0.0 112.473 -179.757 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 79.09 -18.7 0.49 Allowed 'General case' 1 N--CA 1.549 4.484 0 C-N-CA 128.959 2.904 . . . . 0.0 112.879 -178.803 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -73.58 -38.38 65.18 Favored 'General case' 0 C--N 1.408 3.129 0 C-N-CA 126.049 1.739 . . . . 0.0 112.959 178.465 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 149.37 42.01 0.03 OUTLIER Glycine 1 C--N 1.406 4.465 0 O-C-N 125.921 2.013 . . . . 0.0 114.722 178.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 77.5 mttt -144.3 142.83 30.67 Favored 'General case' 0 C--N 1.407 3.078 0 C-N-CA 126.106 1.762 . . . . 0.0 111.58 179.227 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -142.35 120.5 12.18 Favored 'General case' 0 C--N 1.4 2.765 0 O-C-N 125.429 1.706 . . . . 0.0 109.128 178.539 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -154.74 139.45 9.68 Favored 'Isoleucine or valine' 0 N--CA 1.528 3.442 0 C-N-CA 126.341 1.856 . . . . 0.0 111.615 -178.208 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 13.6 p -82.08 142.46 32.28 Favored 'General case' 0 N--CA 1.513 2.692 0 O-C-N 125.954 2.034 . . . . 0.0 112.033 179.695 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.583 ' HB3' HD13 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -108.3 105.92 15.83 Favored 'General case' 0 C--O 1.281 2.724 0 O-C-N 125.931 2.02 . . . . 0.0 107.42 177.424 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -125.43 143.37 51.02 Favored 'General case' 0 C--N 1.394 2.502 0 O-C-N 125.327 1.642 . . . . 0.0 112.377 -176.697 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.938 0 O-C-N 125.684 1.865 . . . . 0.0 111.826 -179.899 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.9 ttm . . . . . 0 C--O 1.274 2.345 0 N-CA-C 112.169 0.433 . . . . 0.0 112.169 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -129.57 128.02 41.89 Favored 'General case' 0 C--N 1.396 2.613 0 O-C-N 125.882 1.989 . . . . 0.0 110.115 178.668 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.603 HD13 HD11 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.9 119.98 1.62 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.557 0 O-C-N 125.73 1.894 . . . . 0.0 109.417 -179.623 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -84.4 142.84 29.84 Favored 'General case' 0 C--N 1.39 2.337 0 O-C-N 126.193 2.183 . . . . 0.0 112.758 -177.748 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.414 HG21 HG22 ' A' ' 13' ' ' ILE . 2.3 m -140.79 129.22 24.22 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.694 0 O-C-N 125.877 1.986 . . . . 0.0 110.59 179.61 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -125.02 142.62 51.37 Favored 'General case' 0 C--N 1.393 2.499 0 O-C-N 126.061 2.1 . . . . 0.0 112.566 -179.152 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.2 p -91.11 -30.89 16.47 Favored 'General case' 0 N--CA 1.517 2.883 0 O-C-N 125.99 2.057 . . . . 0.0 112.392 179.732 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . 0.355 0.6 OUTLIER 60.36 54.5 3.88 Favored 'General case' 0 C--N 1.418 3.563 0 C-N-CA 129.152 2.981 . . . . 0.0 112.533 -179.195 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -140.35 -42.35 0.41 Allowed 'General case' 0 C--N 1.403 2.906 0 CA-C-N 112.271 -2.24 . . . . 0.0 110.607 178.875 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 156.27 37.75 0.02 OUTLIER Glycine 1 C--N 1.41 4.661 0 O-C-N 126.041 2.088 . . . . 0.0 113.322 179.188 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mtpm? -144.68 145.45 31.74 Favored 'General case' 0 C--N 1.412 3.312 0 C-N-CA 126.327 1.851 . . . . 0.0 112.25 -179.236 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.0 p -141.87 126.11 17.52 Favored 'General case' 0 C--N 1.402 2.872 0 O-C-N 125.489 1.743 . . . . 0.0 109.587 178.291 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.414 HG22 HG21 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -137.12 134.36 47.62 Favored 'Isoleucine or valine' 0 C--N 1.401 2.815 0 O-C-N 125.448 1.718 . . . . 0.0 111.112 -178.123 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 7.0 p -109.31 146.0 35.04 Favored 'General case' 0 N--CA 1.51 2.574 0 O-C-N 126.422 2.326 . . . . 0.0 111.832 179.195 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.603 HD11 HD13 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -101.7 105.18 16.05 Favored 'General case' 0 C--N 1.4 2.764 0 O-C-N 125.73 1.894 . . . . 0.0 107.282 177.313 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.7 mt-10 -125.78 143.18 51.17 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 125.291 1.62 . . . . 0.0 112.413 -176.691 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.396 2.59 0 O-C-N 125.81 1.944 . . . . 0.0 110.121 -179.992 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 tpp . . . . . 0 C--O 1.274 2.342 0 N-CA-C 112.283 0.475 . . . . 0.0 112.283 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 -128.41 129.12 45.7 Favored 'General case' 0 C--N 1.395 2.549 0 O-C-N 125.906 2.004 . . . . 0.0 109.849 178.542 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.562 HD13 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -146.43 120.7 2.54 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.504 0 O-C-N 125.971 2.045 . . . . 0.0 109.073 -179.732 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -88.47 143.02 27.24 Favored 'General case' 0 C--N 1.389 2.307 0 O-C-N 126.06 2.1 . . . . 0.0 113.173 -177.372 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.67 131.62 16.0 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.844 0 O-C-N 125.982 2.052 . . . . 0.0 110.724 179.557 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.48 ' HG3' HG21 ' A' ' 12' ' ' THR . 8.4 tttt -118.79 144.33 46.38 Favored 'General case' 0 C--N 1.392 2.437 0 O-C-N 125.991 2.057 . . . . 0.0 112.499 -179.311 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.9 p -111.6 144.82 40.23 Favored 'General case' 0 N--CA 1.511 2.583 0 O-C-N 126.068 2.105 . . . . 0.0 111.34 179.334 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.6 -16.83 64.09 Favored 'General case' 0 N--CA 1.525 3.292 0 C-N-CA 126.182 1.793 . . . . 0.0 114.494 -179.784 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.19 -37.09 75.03 Favored 'General case' 0 C--N 1.406 3.043 0 C-N-CA 126.182 1.793 . . . . 0.0 113.338 179.011 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.53 51.51 0.5 Allowed Glycine 1 C--N 1.403 4.302 0 O-C-N 126.008 2.068 . . . . 0.0 114.065 178.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 10.1 pttt -143.64 132.88 23.14 Favored 'General case' 0 N--CA 1.519 3.008 0 O-C-N 126.095 1.703 . . . . 0.0 111.141 179.186 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.48 HG21 ' HG3' ' A' ' 6' ' ' LYS . 8.0 p -116.36 132.38 56.69 Favored 'General case' 0 C--N 1.393 2.493 0 O-C-N 125.88 1.988 . . . . 0.0 111.155 -179.872 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.93 138.46 13.74 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.264 0 O-C-N 125.691 1.869 . . . . 0.0 111.592 -179.46 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 18.3 p -85.93 141.96 29.17 Favored 'General case' 0 N--CA 1.512 2.631 0 O-C-N 125.952 2.032 . . . . 0.0 111.611 179.598 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.562 ' HB3' HD13 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -110.26 104.4 13.2 Favored 'General case' 0 C--O 1.282 2.785 0 O-C-N 125.846 1.966 . . . . 0.0 107.407 177.528 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 7.7 mt-10 -122.61 143.03 50.02 Favored 'General case' 0 C--N 1.393 2.463 0 CA-C-N 113.672 -1.604 . . . . 0.0 112.377 -176.794 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.936 0 O-C-N 125.82 1.95 . . . . 0.0 111.746 -179.878 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 tpp . . . . . 0 C--O 1.275 2.403 0 N-CA-C 112.316 0.488 . . . . 0.0 112.316 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -128.75 127.5 42.16 Favored 'General case' 0 C--N 1.395 2.566 0 O-C-N 125.878 1.986 . . . . 0.0 109.973 178.367 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -143.8 122.24 6.95 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.431 0 O-C-N 125.712 1.882 . . . . 0.0 109.682 -179.132 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -86.03 143.17 28.25 Favored 'General case' 0 C--N 1.388 2.257 0 O-C-N 126.212 2.195 . . . . 0.0 112.997 -177.85 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.452 HG21 HG21 ' A' ' 13' ' ' ILE . 2.2 m -141.19 119.44 9.63 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.434 0 O-C-N 125.971 2.045 . . . . 0.0 108.914 178.894 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.59 146.3 51.4 Favored 'General case' 0 C--N 1.396 2.62 0 O-C-N 125.911 2.007 . . . . 0.0 113.232 -177.427 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.8 t -125.82 145.1 50.37 Favored 'General case' 0 C--N 1.396 2.604 0 O-C-N 125.961 2.038 . . . . 0.0 110.493 177.585 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -73.26 -8.51 56.15 Favored 'General case' 0 N--CA 1.517 2.913 0 O-C-N 125.994 2.059 . . . . 0.0 114.282 -179.322 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.63 -36.42 73.45 Favored 'General case' 0 C--N 1.407 3.075 0 C-N-CA 126.154 1.782 . . . . 0.0 113.192 178.554 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 125.39 53.47 0.17 Allowed Glycine 1 C--N 1.403 4.288 0 O-C-N 126.038 2.086 . . . . 0.0 113.604 179.13 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -142.11 144.85 33.72 Favored 'General case' 0 N--CA 1.516 2.859 0 O-C-N 126.133 1.725 . . . . 0.0 111.373 179.701 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 12.6 p -138.5 120.91 16.01 Favored 'General case' 0 C--N 1.398 2.681 0 O-C-N 125.411 1.694 . . . . 0.0 109.111 178.382 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.452 HG21 HG21 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -140.52 132.43 31.19 Favored 'Isoleucine or valine' 0 C--N 1.405 2.982 0 O-C-N 125.364 1.665 . . . . 0.0 110.977 -177.849 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 p -109.49 144.9 37.11 Favored 'General case' 0 N--CA 1.513 2.687 0 O-C-N 126.367 2.292 . . . . 0.0 111.544 179.208 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -99.65 102.32 13.78 Favored 'General case' 0 C--N 1.398 2.674 0 O-C-N 125.627 1.829 . . . . 0.0 107.355 177.413 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 12.5 mt-10 -125.57 143.09 51.17 Favored 'General case' 0 C--N 1.394 2.521 0 CA-C-N 113.596 -1.638 . . . . 0.0 112.289 -176.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.519 2.985 0 O-C-N 125.71 1.881 . . . . 0.0 111.809 -179.921 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.4 tpp . . . . . 0 C--O 1.272 2.24 0 N-CA-C 112.371 0.508 . . . . 0.0 112.371 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 -133.15 129.13 37.46 Favored 'General case' 0 C--O 1.282 2.794 0 O-C-N 125.75 1.906 . . . . 0.0 109.527 178.771 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.287 0.3 OUTLIER -124.44 116.63 48.16 Favored 'Isoleucine or valine' 0 C--N 1.391 2.384 0 O-C-N 125.648 1.842 . . . . 0.0 109.972 -178.938 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -107.97 142.97 37.29 Favored 'General case' 0 C--N 1.391 2.371 0 O-C-N 126.154 2.158 . . . . 0.0 112.876 -178.283 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -141.03 131.6 27.12 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.791 0 O-C-N 125.899 1.999 . . . . 0.0 110.86 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 5.1 tttt -115.4 144.24 44.1 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 126.086 2.117 . . . . 0.0 112.521 -179.257 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.4 p -120.85 145.35 47.71 Favored 'General case' 0 N--CA 1.51 2.573 0 O-C-N 126.146 2.154 . . . . 0.0 111.354 179.647 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -63.9 -17.77 63.54 Favored 'General case' 0 N--CA 1.526 3.334 0 C-N-CA 126.321 1.848 . . . . 0.0 114.572 -179.925 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.64 -36.93 73.67 Favored 'General case' 0 C--N 1.406 3.06 0 C-N-CA 126.094 1.758 . . . . 0.0 113.222 178.857 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.48 51.33 0.5 Allowed Glycine 1 C--N 1.404 4.345 0 O-C-N 125.992 2.057 . . . . 0.0 114.156 178.822 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.8 pttp -143.38 133.33 24.12 Favored 'General case' 0 N--CA 1.519 2.991 0 O-C-N 126.035 1.667 . . . . 0.0 111.329 179.17 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.5 p -117.69 135.55 53.94 Favored 'General case' 0 N--CA 1.511 2.603 0 O-C-N 126.026 2.079 . . . . 0.0 111.085 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -146.97 139.35 19.14 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.206 0 O-C-N 125.413 1.696 . . . . 0.0 112.231 -179.575 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.8 t -127.05 145.9 50.56 Favored 'General case' 0 C--N 1.392 2.431 0 O-C-N 126.259 2.224 . . . . 0.0 111.847 178.75 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.77 135.89 54.69 Favored 'General case' 0 C--O 1.276 2.457 0 O-C-N 126.341 2.275 . . . . 0.0 111.183 179.549 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 13.4 mt-10 -126.42 142.74 51.42 Favored 'General case' 0 C--N 1.393 2.499 0 O-C-N 125.768 1.918 . . . . 0.0 112.178 -179.082 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.953 0 O-C-N 125.658 1.849 . . . . 0.0 111.779 -179.913 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.1 ppp? . . . . . 0 N--CA 1.507 2.383 0 CA-C-O 118.906 -0.569 . . . . 0.0 112.472 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.3 mt-30 -109.39 126.03 53.01 Favored 'General case' 0 C--O 1.277 2.523 0 O-C-N 126.275 2.235 . . . . 0.0 109.764 178.332 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.559 HD13 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -146.62 120.79 2.41 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.512 0 O-C-N 125.619 1.824 . . . . 0.0 109.465 -179.055 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -89.46 143.9 26.46 Favored 'General case' 0 C--N 1.39 2.36 0 O-C-N 126.255 2.222 . . . . 0.0 113.189 -177.449 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.58 131.65 16.24 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.858 0 O-C-N 125.957 2.036 . . . . 0.0 110.818 179.496 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.7 tttt -120.19 142.6 48.84 Favored 'General case' 0 C--N 1.393 2.463 0 O-C-N 126.043 2.089 . . . . 0.0 112.183 -179.57 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.5 p -87.49 -34.51 18.63 Favored 'General case' 0 N--CA 1.517 2.891 0 O-C-N 125.997 2.06 . . . . 0.0 112.462 -179.77 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 79.05 -18.86 0.48 Allowed 'General case' 1 N--CA 1.548 4.426 0 C-N-CA 128.915 2.886 . . . . 0.0 112.859 -178.865 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -73.5 -38.69 65.28 Favored 'General case' 0 C--N 1.408 3.121 0 C-N-CA 126.137 1.775 . . . . 0.0 112.998 178.523 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 150.7 41.67 0.03 OUTLIER Glycine 1 C--N 1.406 4.455 0 O-C-N 125.951 2.032 . . . . 0.0 114.906 179.062 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 79.3 mttt -144.42 142.18 30.14 Favored 'General case' 0 C--N 1.406 3.038 0 C-N-CA 126.141 1.776 . . . . 0.0 111.584 179.212 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.3 p -143.55 121.08 11.74 Favored 'General case' 0 C--N 1.399 2.756 0 C-N-CA 125.938 1.695 . . . . 0.0 109.1 178.688 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -154.74 139.51 9.76 Favored 'Isoleucine or valine' 0 N--CA 1.529 3.476 0 C-N-CA 126.331 1.853 . . . . 0.0 111.672 -178.302 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 13.9 p -83.33 142.58 30.96 Favored 'General case' 0 N--CA 1.512 2.667 0 O-C-N 125.905 2.003 . . . . 0.0 111.9 179.678 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.559 ' HB3' HD13 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -107.02 103.93 13.47 Favored 'General case' 0 C--O 1.281 2.723 0 O-C-N 125.934 2.021 . . . . 0.0 107.776 177.637 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -127.31 144.46 51.04 Favored 'General case' 0 C--N 1.394 2.537 0 CA-C-N 113.476 -1.693 . . . . 0.0 112.232 -177.152 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.8 m . . . . . 0 N--CA 1.519 3.001 0 O-C-N 125.532 1.77 . . . . 0.0 111.981 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.1 ttm . . . . . 0 C--O 1.271 2.2 0 N-CA-C 112.345 0.498 . . . . 0.0 112.345 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.2 mt-30 -133.34 128.94 36.74 Favored 'General case' 0 C--O 1.282 2.797 0 O-C-N 125.769 1.918 . . . . 0.0 109.514 178.706 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.285 0.3 OUTLIER -125.0 116.7 47.95 Favored 'Isoleucine or valine' 0 C--N 1.39 2.329 0 O-C-N 125.669 1.856 . . . . 0.0 109.884 -178.948 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -107.05 142.88 35.99 Favored 'General case' 0 C--N 1.39 2.338 0 O-C-N 126.219 2.199 . . . . 0.0 113.002 -178.079 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -137.48 132.01 44.84 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.76 0 O-C-N 125.964 2.04 . . . . 0.0 110.956 179.744 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.9 tttt -119.02 143.84 46.86 Favored 'General case' 0 C--N 1.392 2.416 0 O-C-N 126.075 2.11 . . . . 0.0 112.351 -179.448 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.0 p -119.46 145.13 46.55 Favored 'General case' 0 N--CA 1.511 2.588 0 O-C-N 126.149 2.155 . . . . 0.0 111.331 179.572 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.93 -19.75 65.78 Favored 'General case' 0 N--CA 1.523 3.207 0 C-N-CA 126.128 1.771 . . . . 0.0 114.223 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -72.07 -37.75 69.55 Favored 'General case' 0 C--N 1.406 3.033 0 C-N-CA 126.109 1.764 . . . . 0.0 113.165 178.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 121.89 52.96 0.22 Allowed Glycine 1 C--N 1.406 4.445 0 O-C-N 125.924 2.015 . . . . 0.0 113.893 178.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.38 142.09 41.73 Favored 'General case' 0 C--N 1.401 2.812 0 O-C-N 126.156 1.739 . . . . 0.0 111.715 179.283 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 6.6 p -137.55 128.51 27.38 Favored 'General case' 0 C--N 1.396 2.617 0 O-C-N 125.688 1.868 . . . . 0.0 110.27 179.34 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.66 139.23 15.79 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.316 0 O-C-N 125.46 1.725 . . . . 0.0 112.052 -179.073 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 t -122.53 146.6 47.26 Favored 'General case' 0 C--N 1.393 2.472 0 O-C-N 126.131 2.144 . . . . 0.0 111.975 178.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.52 136.05 54.79 Favored 'General case' 0 C--O 1.277 2.502 0 O-C-N 126.353 2.283 . . . . 0.0 111.145 179.38 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 -126.23 142.73 51.41 Favored 'General case' 0 C--N 1.394 2.524 0 O-C-N 125.624 1.827 . . . . 0.0 112.148 -179.121 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.928 0 O-C-N 125.745 1.903 . . . . 0.0 111.818 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.272 2.261 0 N-CA-C 112.403 0.52 . . . . 0.0 112.403 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 -133.33 128.89 36.68 Favored 'General case' 0 C--O 1.283 2.858 0 O-C-N 125.81 1.944 . . . . 0.0 109.441 178.793 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.285 0.3 OUTLIER -124.77 116.58 47.78 Favored 'Isoleucine or valine' 0 C--N 1.388 2.282 0 O-C-N 125.652 1.845 . . . . 0.0 110.003 -178.99 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -108.56 140.95 41.18 Favored 'General case' 0 C--N 1.39 2.326 0 O-C-N 126.11 2.131 . . . . 0.0 112.58 -178.272 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.4 m -142.03 131.7 23.72 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.785 0 O-C-N 125.951 2.032 . . . . 0.0 110.926 179.842 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.7 tttt -117.67 143.63 45.99 Favored 'General case' 0 C--N 1.393 2.46 0 O-C-N 126.127 2.142 . . . . 0.0 112.453 -179.333 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.9 p -117.34 145.1 44.25 Favored 'General case' 0 N--CA 1.511 2.611 0 O-C-N 126.105 2.128 . . . . 0.0 111.234 179.502 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.36 -18.53 65.41 Favored 'General case' 0 N--CA 1.524 3.227 0 C-N-CA 126.105 1.762 . . . . 0.0 114.432 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -72.96 -39.24 66.32 Favored 'General case' 0 C--N 1.407 3.096 0 C-N-CA 126.019 1.727 . . . . 0.0 113.028 178.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.55 55.2 0.19 Allowed Glycine 1 C--N 1.406 4.472 0 O-C-N 126.01 2.069 . . . . 0.0 113.594 178.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -138.2 143.05 40.02 Favored 'General case' 0 C--N 1.4 2.79 0 O-C-N 126.218 1.775 . . . . 0.0 111.818 179.563 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.3 p -137.62 127.86 26.18 Favored 'General case' 0 C--N 1.396 2.601 0 O-C-N 125.559 1.787 . . . . 0.0 110.051 179.05 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.3 139.57 17.6 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.293 0 O-C-N 125.475 1.735 . . . . 0.0 112.12 -178.786 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.9 t -127.0 145.18 50.8 Favored 'General case' 0 C--N 1.392 2.452 0 O-C-N 126.111 2.132 . . . . 0.0 111.963 178.686 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -120.02 136.77 54.44 Favored 'General case' 0 C--O 1.275 2.401 0 O-C-N 126.265 2.228 . . . . 0.0 111.281 179.562 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 17.5 mt-10 -125.61 142.45 51.5 Favored 'General case' 0 C--N 1.393 2.457 0 O-C-N 125.864 1.977 . . . . 0.0 112.032 -179.322 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.7 m . . . . . 0 N--CA 1.516 2.861 0 O-C-N 125.599 1.812 . . . . 0.0 111.803 -179.852 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.275 2.412 0 N-CA-C 112.243 0.46 . . . . 0.0 112.243 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.98 127.22 41.23 Favored 'General case' 0 C--N 1.396 2.611 0 O-C-N 125.768 1.918 . . . . 0.0 110.15 179.003 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -148.27 123.48 2.25 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.735 0 O-C-N 125.669 1.855 . . . . 0.0 109.995 -179.459 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.9 m-85 -86.83 144.34 27.06 Favored 'General case' 0 C--N 1.389 2.315 0 O-C-N 126.201 2.188 . . . . 0.0 112.777 -178.261 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -141.18 130.49 24.79 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.772 0 O-C-N 125.831 1.957 . . . . 0.0 111.227 179.713 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.502 ' HG3' HG21 ' A' ' 12' ' ' THR . 0.2 OUTLIER -132.53 143.35 49.68 Favored 'General case' 0 C--N 1.398 2.706 0 O-C-N 125.996 2.06 . . . . 0.0 111.895 -179.609 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 13.5 t -114.27 161.58 17.67 Favored 'General case' 0 N--CA 1.513 2.684 0 O-C-N 125.651 1.844 . . . . 0.0 112.354 179.41 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.6 -23.59 66.21 Favored 'General case' 0 N--CA 1.523 3.185 0 C-N-CA 126.532 1.933 . . . . 0.0 114.235 179.817 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -72.24 -38.6 68.89 Favored 'General case' 0 C--N 1.406 3.043 0 C-N-CA 126.098 1.759 . . . . 0.0 113.338 179.541 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 117.48 65.89 0.34 Allowed Glycine 1 C--N 1.403 4.295 0 O-C-N 126.059 2.099 . . . . 0.0 113.375 179.151 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 53.3 mttt -136.74 144.21 43.69 Favored 'General case' 0 N--CA 1.511 2.601 0 O-C-N 126.359 1.858 . . . . 0.0 111.346 179.496 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.502 HG21 ' HG3' ' A' ' 6' ' ' LYS . 7.2 p -135.58 122.69 21.51 Favored 'General case' 0 C--N 1.397 2.668 0 O-C-N 125.494 1.746 . . . . 0.0 109.809 178.62 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -147.69 136.13 15.2 Favored 'Isoleucine or valine' 0 C--N 1.399 2.745 0 O-C-N 125.569 1.793 . . . . 0.0 111.77 -178.671 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 17.7 p -97.82 144.14 27.71 Favored 'General case' 0 N--CA 1.51 2.57 0 O-C-N 126.009 2.068 . . . . 0.0 111.827 179.862 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -103.89 102.07 11.87 Favored 'General case' 0 C--O 1.281 2.718 0 O-C-N 125.756 1.91 . . . . 0.0 107.303 177.44 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -125.01 143.12 51.07 Favored 'General case' 0 C--N 1.393 2.496 0 CA-C-N 113.55 -1.659 . . . . 0.0 112.37 -176.781 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.918 0 O-C-N 125.694 1.871 . . . . 0.0 111.805 -179.916 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.5 tpp . . . . . 0 C--O 1.272 2.259 0 N-CA-C 112.435 0.531 . . . . 0.0 112.435 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -132.08 129.96 40.63 Favored 'General case' 0 C--N 1.397 2.651 0 O-C-N 125.907 2.004 . . . . 0.0 110.095 178.577 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.64 125.52 4.63 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.683 0 O-C-N 125.654 1.846 . . . . 0.0 110.426 -179.164 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 17.8 m-85 -99.35 144.35 28.56 Favored 'General case' 0 C--N 1.391 2.396 0 O-C-N 126.223 2.202 . . . . 0.0 112.565 -178.266 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -139.19 130.64 34.81 Favored 'Isoleucine or valine' 0 N--CA 1.52 3.073 0 O-C-N 125.715 1.884 . . . . 0.0 108.964 179.662 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -129.52 143.97 51.06 Favored 'General case' 0 C--N 1.397 2.635 0 O-C-N 125.788 1.93 . . . . 0.0 112.299 -179.378 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.1 p -126.38 145.17 50.56 Favored 'General case' 0 N--CA 1.51 2.568 0 O-C-N 126.047 2.092 . . . . 0.0 111.014 179.399 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.25 -18.44 37.19 Favored 'General case' 0 N--CA 1.53 3.548 0 C-N-CA 126.497 1.919 . . . . 0.0 114.927 -179.514 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.78 -40.15 63.65 Favored 'General case' 0 C--N 1.405 2.998 0 C-N-CA 125.923 1.689 . . . . 0.0 113.026 179.024 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.67 56.88 0.19 Allowed Glycine 1 C--N 1.405 4.388 0 O-C-N 126.003 2.064 . . . . 0.0 113.143 179.276 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.05 144.75 45.39 Favored 'General case' 0 C--N 1.4 2.761 0 O-C-N 126.329 1.841 . . . . 0.0 111.945 -179.735 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -139.48 126.09 20.55 Favored 'General case' 0 C--N 1.396 2.622 0 O-C-N 125.601 1.813 . . . . 0.0 109.585 178.597 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -133.94 126.66 50.77 Favored 'Isoleucine or valine' 0 C--N 1.4 2.803 0 O-C-N 125.433 1.708 . . . . 0.0 110.591 -178.328 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.9 p -116.64 146.14 42.92 Favored 'General case' 0 N--CA 1.508 2.461 0 O-C-N 126.552 2.407 . . . . 0.0 112.214 179.726 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.56 109.5 21.49 Favored 'General case' 0 C--N 1.399 2.753 0 O-C-N 125.929 2.018 . . . . 0.0 107.273 177.313 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 16.6 mt-10 -129.64 142.85 50.65 Favored 'General case' 0 C--N 1.396 2.593 0 O-C-N 125.284 1.615 . . . . 0.0 112.295 -176.916 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.5 m . . . . . 0 N--CA 1.517 2.916 0 O-C-N 125.727 1.892 . . . . 0.0 111.763 -179.933 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.9 ptp . . . . . 0 N--CA 1.508 2.431 0 N-CA-C 112.345 0.498 . . . . 0.0 112.345 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 22.5 mt-30 -124.95 129.47 50.42 Favored 'General case' 0 C--O 1.277 2.503 0 O-C-N 126.233 2.208 . . . . 0.0 110.285 178.376 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -144.17 121.74 5.75 Favored 'Isoleucine or valine' 0 N--CA 1.507 2.376 0 O-C-N 125.75 1.906 . . . . 0.0 109.414 -179.209 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -100.24 142.15 32.1 Favored 'General case' 0 C--N 1.392 2.431 0 O-C-N 126.171 2.17 . . . . 0.0 113.111 -177.613 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.534 HG21 HG22 ' A' ' 13' ' ' ILE . 1.5 m -145.54 127.67 9.08 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.651 0 O-C-N 126.054 2.097 . . . . 0.0 110.043 179.61 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -109.39 144.36 37.69 Favored 'General case' 0 C--N 1.394 2.543 0 O-C-N 125.979 2.049 . . . . 0.0 112.872 -178.522 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.5 p -112.54 146.06 39.19 Favored 'General case' 0 N--CA 1.511 2.579 0 O-C-N 126.081 2.113 . . . . 0.0 111.449 179.429 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -60.87 -18.76 58.04 Favored 'General case' 0 N--CA 1.529 3.505 0 C-N-CA 126.427 1.891 . . . . 0.0 114.571 -179.84 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -71.63 -37.35 70.88 Favored 'General case' 0 C--N 1.405 2.995 0 C-N-CA 126.139 1.776 . . . . 0.0 113.184 179.042 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 112.87 51.78 0.52 Allowed Glycine 1 C--N 1.404 4.348 0 O-C-N 125.969 2.043 . . . . 0.0 113.995 178.919 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -143.68 133.7 24.16 Favored 'General case' 0 N--CA 1.519 2.989 0 O-C-N 126.061 1.683 . . . . 0.0 111.309 179.178 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 9.1 p -101.75 134.87 44.23 Favored 'General case' 0 N--CA 1.511 2.603 0 O-C-N 125.853 1.971 . . . . 0.0 111.16 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.534 HG22 HG21 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -135.68 131.22 50.51 Favored 'Isoleucine or valine' 0 C--N 1.399 2.748 0 O-C-N 125.655 1.847 . . . . 0.0 110.673 -178.83 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.2 t -136.53 148.82 47.8 Favored 'General case' 0 N--CA 1.513 2.714 0 O-C-N 126.343 2.277 . . . . 0.0 111.858 179.121 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -100.06 129.79 46.14 Favored 'General case' 0 C--N 1.392 2.444 0 O-C-N 126.149 2.156 . . . . 0.0 110.388 178.778 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 20.9 mt-10 -134.98 142.39 46.46 Favored 'General case' 0 C--N 1.398 2.698 0 O-C-N 125.437 1.711 . . . . 0.0 111.983 -178.826 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.902 0 O-C-N 125.621 1.825 . . . . 0.0 111.747 -179.877 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 ttm . . . . . 0 C--O 1.273 2.325 0 N-CA-C 112.241 0.46 . . . . 0.0 112.241 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 33.5 mt-30 -131.79 128.49 38.9 Favored 'General case' 0 C--N 1.396 2.603 0 O-C-N 125.924 2.015 . . . . 0.0 109.925 178.556 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.51 120.34 2.38 Favored 'Isoleucine or valine' 0 N--CA 1.51 2.547 0 O-C-N 125.709 1.881 . . . . 0.0 109.314 -179.258 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -103.55 143.94 32.07 Favored 'General case' 0 C--N 1.391 2.394 0 O-C-N 126.229 2.206 . . . . 0.0 113.018 -177.531 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -139.19 130.34 34.08 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.752 0 O-C-N 125.943 2.027 . . . . 0.0 110.66 179.443 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -123.84 143.73 50.16 Favored 'General case' 0 C--N 1.394 2.518 0 O-C-N 126.032 2.083 . . . . 0.0 112.504 -179.102 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.0 p -118.82 146.3 44.95 Favored 'General case' 0 N--CA 1.512 2.636 0 O-C-N 126.096 2.122 . . . . 0.0 111.041 179.146 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -60.85 -19.2 59.57 Favored 'General case' 0 N--CA 1.529 3.475 0 C-N-CA 126.333 1.853 . . . . 0.0 114.513 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -73.64 -38.47 65.0 Favored 'General case' 0 C--N 1.405 2.979 0 C-N-CA 126.092 1.757 . . . . 0.0 113.166 178.93 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 121.77 60.87 0.22 Allowed Glycine 1 C--N 1.406 4.463 0 O-C-N 125.916 2.01 . . . . 0.0 113.711 179.059 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 29.7 mttm -137.07 143.42 42.61 Favored 'General case' 0 C--N 1.398 2.691 0 O-C-N 126.21 1.771 . . . . 0.0 111.733 179.307 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.5 p -138.13 126.58 23.33 Favored 'General case' 0 C--N 1.396 2.599 0 O-C-N 125.613 1.821 . . . . 0.0 110.009 178.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -147.06 139.3 18.98 Favored 'Isoleucine or valine' 0 C--N 1.401 2.814 0 O-C-N 125.431 1.707 . . . . 0.0 112.471 -178.632 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 8.8 t -131.95 148.36 52.52 Favored 'General case' 0 N--CA 1.511 2.598 0 O-C-N 126.092 2.12 . . . . 0.0 111.962 179.256 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -107.26 130.89 54.69 Favored 'General case' 0 C--O 1.277 2.502 0 O-C-N 126.229 2.205 . . . . 0.0 110.634 178.87 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 13.7 mt-10 -134.54 142.05 46.88 Favored 'General case' 0 C--N 1.397 2.668 0 O-C-N 125.594 1.809 . . . . 0.0 111.907 -178.929 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.954 0 O-C-N 125.719 1.887 . . . . 0.0 111.803 -179.953 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.274 2.358 0 N-CA-C 112.307 0.484 . . . . 0.0 112.307 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 17.4 mt-30 -128.17 129.24 46.2 Favored 'General case' 0 C--N 1.396 2.623 0 O-C-N 125.843 1.964 . . . . 0.0 110.272 178.704 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.676 HD13 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.61 119.56 1.64 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.544 0 O-C-N 125.663 1.852 . . . . 0.0 109.016 -179.52 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -90.41 144.6 25.66 Favored 'General case' 0 C--N 1.39 2.354 0 O-C-N 126.121 2.138 . . . . 0.0 113.328 -177.339 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -143.49 131.16 18.37 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.872 0 O-C-N 125.964 2.04 . . . . 0.0 110.718 179.442 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.7 tttt -119.05 144.29 46.64 Favored 'General case' 0 C--N 1.393 2.496 0 O-C-N 126.022 2.076 . . . . 0.0 112.545 -179.28 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.8 p -112.0 144.5 41.25 Favored 'General case' 0 N--CA 1.51 2.55 0 O-C-N 126.021 2.076 . . . . 0.0 111.319 179.357 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.46 -16.28 64.0 Favored 'General case' 0 N--CA 1.525 3.297 0 C-N-CA 126.155 1.782 . . . . 0.0 114.441 -179.659 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -69.8 -36.72 75.9 Favored 'General case' 0 N--CA 1.521 3.1 0 C-N-CA 126.135 1.774 . . . . 0.0 113.363 178.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.97 50.76 0.5 Allowed Glycine 1 C--N 1.404 4.309 0 O-C-N 125.989 2.056 . . . . 0.0 114.036 178.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.9 pttt -143.75 133.84 24.26 Favored 'General case' 0 N--CA 1.519 3.013 0 O-C-N 126.09 1.7 . . . . 0.0 111.232 179.259 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.1 p -115.8 132.17 56.72 Favored 'General case' 0 N--CA 1.509 2.485 0 O-C-N 125.845 1.965 . . . . 0.0 111.096 -179.891 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.56 138.22 13.88 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.23 0 O-C-N 125.615 1.822 . . . . 0.0 111.559 -179.481 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.5 p -85.78 142.27 29.07 Favored 'General case' 0 C--N 1.395 2.563 0 O-C-N 125.983 2.052 . . . . 0.0 111.911 179.519 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.676 ' HB3' HD13 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -111.32 107.21 16.41 Favored 'General case' 0 C--O 1.282 2.773 0 O-C-N 125.833 1.958 . . . . 0.0 107.372 177.438 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -127.03 143.12 51.37 Favored 'General case' 0 C--N 1.395 2.561 0 O-C-N 125.246 1.591 . . . . 0.0 112.339 -176.832 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.923 0 O-C-N 125.773 1.921 . . . . 0.0 111.811 -179.977 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.508 2.438 0 N-CA-C 112.756 0.65 . . . . 0.0 112.756 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 6.9 mt-30 -131.16 129.75 42.15 Favored 'General case' 0 C--O 1.282 2.782 0 O-C-N 126.184 2.178 . . . . 0.0 109.705 178.611 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.282 0.3 OUTLIER -125.62 117.54 49.64 Favored 'Isoleucine or valine' 0 C--N 1.39 2.366 0 O-C-N 125.676 1.86 . . . . 0.0 109.827 -179.073 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -107.2 142.54 36.77 Favored 'General case' 0 C--N 1.39 2.327 0 O-C-N 126.268 2.23 . . . . 0.0 112.813 -178.247 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -134.16 131.7 55.46 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.7 0 O-C-N 125.911 2.007 . . . . 0.0 110.957 179.711 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.5 tttt -119.01 143.49 47.04 Favored 'General case' 0 C--N 1.393 2.465 0 O-C-N 126.102 2.126 . . . . 0.0 112.35 -179.409 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.7 p -121.83 145.3 48.2 Favored 'General case' 0 N--CA 1.51 2.546 0 O-C-N 126.012 2.07 . . . . 0.0 111.344 179.647 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -67.4 -19.29 65.38 Favored 'General case' 0 N--CA 1.523 3.178 0 C-N-CA 126.124 1.769 . . . . 0.0 114.277 -179.904 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -72.6 -39.15 67.54 Favored 'General case' 0 C--N 1.408 3.111 0 C-N-CA 125.971 1.708 . . . . 0.0 113.083 179.154 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.01 55.03 0.19 Allowed Glycine 1 C--N 1.405 4.4 0 O-C-N 126.043 2.089 . . . . 0.0 113.665 179.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -138.84 142.83 38.65 Favored 'General case' 0 C--N 1.4 2.772 0 O-C-N 126.185 1.756 . . . . 0.0 111.707 179.583 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.2 p -137.64 127.25 25.18 Favored 'General case' 0 C--N 1.397 2.636 0 O-C-N 125.623 1.827 . . . . 0.0 109.951 179.05 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.04 139.24 17.69 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.207 0 O-C-N 125.358 1.661 . . . . 0.0 112.207 -178.682 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.0 t -124.03 146.11 48.77 Favored 'General case' 0 N--CA 1.508 2.433 0 O-C-N 126.19 2.181 . . . . 0.0 111.822 178.726 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -120.29 134.19 55.31 Favored 'General case' 0 C--O 1.275 2.423 0 O-C-N 126.24 2.213 . . . . 0.0 111.322 179.607 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 19.2 mt-10 -130.13 142.68 50.57 Favored 'General case' 0 C--N 1.396 2.606 0 O-C-N 125.785 1.928 . . . . 0.0 111.986 -179.148 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.5 m . . . . . 0 N--CA 1.517 2.921 0 O-C-N 125.656 1.847 . . . . 0.0 111.782 -179.944 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.274 2.381 0 N-CA-C 112.204 0.446 . . . . 0.0 112.204 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 -129.04 128.58 43.9 Favored 'General case' 0 C--N 1.395 2.545 0 O-C-N 125.848 1.968 . . . . 0.0 110.026 178.641 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.29 121.86 3.11 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.512 0 O-C-N 125.694 1.871 . . . . 0.0 109.62 -179.201 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -101.02 142.92 31.8 Favored 'General case' 0 C--N 1.389 2.323 0 O-C-N 126.11 2.131 . . . . 0.0 112.92 -177.835 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -132.99 128.15 56.12 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.651 0 O-C-N 125.956 2.035 . . . . 0.0 110.595 179.53 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.469 ' HG3' HG21 ' A' ' 12' ' ' THR . 9.1 tttt -129.19 143.01 50.7 Favored 'General case' 0 C--N 1.394 2.532 0 O-C-N 126.077 2.11 . . . . 0.0 112.034 -179.142 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.0 t -123.83 156.95 35.23 Favored 'General case' 0 N--CA 1.511 2.604 0 O-C-N 125.884 1.99 . . . . 0.0 111.968 178.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.16 -18.9 65.64 Favored 'General case' 0 N--CA 1.523 3.203 0 C-N-CA 126.402 1.881 . . . . 0.0 114.31 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -71.82 -37.8 70.28 Favored 'General case' 0 C--N 1.406 3.034 0 C-N-CA 126.085 1.754 . . . . 0.0 113.163 179.049 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 119.77 64.93 0.28 Allowed Glycine 1 C--N 1.405 4.362 0 O-C-N 126.004 2.065 . . . . 0.0 113.324 179.111 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 63.6 mttt -136.19 142.5 44.12 Favored 'General case' 0 C--N 1.397 2.654 0 O-C-N 126.338 1.846 . . . . 0.0 111.676 179.569 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.469 HG21 ' HG3' ' A' ' 6' ' ' LYS . 7.6 p -143.17 112.62 6.83 Favored 'General case' 0 C--N 1.4 2.786 0 O-C-N 125.482 1.739 . . . . 0.0 109.175 178.409 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.68 139.0 15.59 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.264 0 C-N-CA 125.919 1.688 . . . . 0.0 112.119 -178.187 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.7 t -118.02 144.55 45.47 Favored 'General case' 0 C--N 1.392 2.453 0 O-C-N 126.221 2.201 . . . . 0.0 111.658 178.745 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.91 129.27 55.92 Favored 'General case' 0 C--O 1.277 2.543 0 O-C-N 126.531 2.394 . . . . 0.0 110.129 178.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 16.4 mt-10 -127.57 142.6 51.33 Favored 'General case' 0 C--N 1.392 2.453 0 O-C-N 125.698 1.874 . . . . 0.0 112.229 -178.346 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.9 0 O-C-N 125.643 1.839 . . . . 0.0 111.859 -179.925 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.505 2.3 0 CA-C-O 119.0 -0.524 . . . . 0.0 112.27 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -131.98 141.07 49.17 Favored 'General case' 0 C--N 1.396 2.595 0 O-C-N 126.149 2.155 . . . . 0.0 111.582 179.705 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -137.2 124.4 30.42 Favored 'Isoleucine or valine' 0 C--N 1.39 2.368 0 O-C-N 125.838 1.961 . . . . 0.0 109.949 179.173 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -96.3 144.93 26.03 Favored 'General case' 0 C--N 1.39 2.361 0 O-C-N 126.052 2.095 . . . . 0.0 113.017 -177.9 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -140.07 133.29 34.97 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.905 0 O-C-N 125.809 1.943 . . . . 0.0 111.246 179.745 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.468 ' HG3' HG21 ' A' ' 12' ' ' THR . 9.0 tttt -125.05 143.63 50.81 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 126.104 2.128 . . . . 0.0 112.34 -179.543 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.3 p -107.44 145.77 32.58 Favored 'General case' 0 N--CA 1.513 2.68 0 O-C-N 125.841 1.963 . . . . 0.0 111.742 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.6 mm? -67.02 -21.13 65.95 Favored 'General case' 0 N--CA 1.52 3.063 0 C-N-CA 126.471 1.908 . . . . 0.0 114.411 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.64 -38.07 67.83 Favored 'General case' 0 C--N 1.406 3.057 0 C-N-CA 125.954 1.701 . . . . 0.0 113.382 179.668 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.33 52.55 0.22 Allowed Glycine 1 C--N 1.403 4.277 0 O-C-N 125.975 2.047 . . . . 0.0 113.863 179.184 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.38 143.25 43.91 Favored 'General case' 0 C--N 1.399 2.724 0 O-C-N 126.217 1.775 . . . . 0.0 111.457 179.372 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.468 HG21 ' HG3' ' A' ' 6' ' ' LYS . 8.4 p -130.27 127.94 40.55 Favored 'General case' 0 C--N 1.395 2.57 0 O-C-N 125.601 1.813 . . . . 0.0 110.699 179.654 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.79 135.68 8.49 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.186 0 C-N-CA 126.473 1.909 . . . . 0.0 111.154 -179.344 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.7 p -85.8 142.76 28.71 Favored 'General case' 0 N--CA 1.51 2.531 0 O-C-N 125.962 2.039 . . . . 0.0 112.074 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -107.68 110.11 21.88 Favored 'General case' 0 C--N 1.397 2.635 0 O-C-N 125.958 2.036 . . . . 0.0 106.933 177.06 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -129.58 142.86 50.66 Favored 'General case' 0 C--N 1.396 2.588 0 O-C-N 125.26 1.6 . . . . 0.0 112.408 -176.828 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.924 0 O-C-N 125.667 1.855 . . . . 0.0 111.872 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.2 ttm . . . . . 0 C--O 1.274 2.365 0 N-CA-C 112.153 0.427 . . . . 0.0 112.153 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.0 mt-30 -128.99 129.03 44.86 Favored 'General case' 0 C--N 1.394 2.535 0 O-C-N 125.926 2.016 . . . . 0.0 110.292 178.512 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.577 HD13 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.32 119.93 1.81 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.54 0 O-C-N 125.623 1.827 . . . . 0.0 109.153 -179.441 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -91.48 144.34 25.66 Favored 'General case' 0 C--N 1.39 2.339 0 O-C-N 126.08 2.112 . . . . 0.0 113.127 -177.389 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -143.87 131.35 17.67 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.87 0 O-C-N 125.914 2.008 . . . . 0.0 110.77 179.447 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.2 tttt -118.65 144.39 46.2 Favored 'General case' 0 C--N 1.393 2.495 0 O-C-N 126.038 2.086 . . . . 0.0 112.477 -179.306 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.4 p -112.45 144.67 41.51 Favored 'General case' 0 N--CA 1.512 2.627 0 O-C-N 126.118 2.136 . . . . 0.0 111.291 179.493 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.0 -17.04 64.42 Favored 'General case' 0 N--CA 1.524 3.275 0 C-N-CA 126.22 1.808 . . . . 0.0 114.417 -179.766 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.49 -36.84 76.89 Favored 'General case' 0 C--N 1.407 3.095 0 C-N-CA 126.207 1.803 . . . . 0.0 113.322 178.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.55 51.28 0.5 Allowed Glycine 1 C--N 1.404 4.313 0 O-C-N 125.966 2.041 . . . . 0.0 113.997 178.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.3 pttp -143.77 133.29 23.49 Favored 'General case' 0 N--CA 1.518 2.965 0 O-C-N 126.108 1.711 . . . . 0.0 111.177 179.281 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -115.96 131.9 56.8 Favored 'General case' 0 C--N 1.394 2.512 0 O-C-N 125.902 2.001 . . . . 0.0 111.043 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.38 138.36 14.22 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.244 0 O-C-N 125.602 1.814 . . . . 0.0 111.623 -179.369 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 16.3 p -85.88 142.19 29.05 Favored 'General case' 0 C--N 1.395 2.554 0 O-C-N 125.92 2.013 . . . . 0.0 111.786 179.563 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.577 ' HB3' HD13 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -111.46 107.68 16.97 Favored 'General case' 0 C--O 1.281 2.741 0 O-C-N 125.929 2.018 . . . . 0.0 107.354 177.47 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -127.07 143.26 51.32 Favored 'General case' 0 C--N 1.394 2.534 0 O-C-N 125.319 1.637 . . . . 0.0 112.415 -176.815 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.396 2.614 0 O-C-N 125.852 1.97 . . . . 0.0 110.087 -179.981 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 6.6 ptm . . . . . 0 N--CA 1.508 2.439 0 N-CA-C 112.34 0.496 . . . . 0.0 112.34 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -122.37 128.42 50.96 Favored 'General case' 0 C--N 1.394 2.502 0 O-C-N 126.217 2.198 . . . . 0.0 110.169 178.842 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.404 HG13 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.37 122.88 2.57 Favored 'Isoleucine or valine' 0 N--CA 1.511 2.591 0 O-C-N 125.741 1.9 . . . . 0.0 109.88 -179.619 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -87.69 144.0 26.88 Favored 'General case' 0 C--N 1.39 2.334 0 O-C-N 126.3 2.25 . . . . 0.0 112.461 -178.228 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -139.78 132.34 35.01 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.877 0 O-C-N 125.723 1.89 . . . . 0.0 111.243 179.752 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.9 tttt -126.76 144.4 50.96 Favored 'General case' 0 C--N 1.395 2.56 0 O-C-N 126.051 2.094 . . . . 0.0 112.273 -179.503 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.0 p -119.21 145.73 45.79 Favored 'General case' 0 N--CA 1.513 2.699 0 O-C-N 126.037 2.085 . . . . 0.0 111.347 179.456 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.94 -19.54 65.9 Favored 'General case' 0 N--CA 1.525 3.292 0 C-N-CA 126.184 1.794 . . . . 0.0 114.436 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.86 -39.32 69.75 Favored 'General case' 0 C--N 1.407 3.106 0 C-N-CA 126.0 1.72 . . . . 0.0 113.157 179.125 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.14 55.06 0.18 Allowed Glycine 1 C--N 1.404 4.347 0 O-C-N 125.997 2.061 . . . . 0.0 113.611 179.024 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -137.97 143.17 40.57 Favored 'General case' 0 C--N 1.4 2.781 0 O-C-N 126.176 1.75 . . . . 0.0 111.699 179.648 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -137.17 128.66 28.41 Favored 'General case' 0 C--N 1.395 2.583 0 O-C-N 125.633 1.833 . . . . 0.0 110.047 179.017 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -147.82 137.64 16.54 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.243 0 O-C-N 125.412 1.695 . . . . 0.0 112.045 -178.687 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.1 p -99.55 143.38 29.86 Favored 'General case' 0 N--CA 1.51 2.55 0 O-C-N 126.168 2.168 . . . . 0.0 111.454 179.241 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.404 ' HB3' HG13 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -102.4 101.15 11.35 Favored 'General case' 0 C--O 1.28 2.698 0 O-C-N 125.788 1.93 . . . . 0.0 107.746 177.751 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 14.4 mt-10 -124.69 144.04 50.43 Favored 'General case' 0 C--N 1.393 2.476 0 CA-C-N 113.534 -1.666 . . . . 0.0 112.369 -176.937 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.396 2.63 0 O-C-N 125.715 1.884 . . . . 0.0 110.184 -179.96 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.46 ' H2 ' HG13 ' A' ' 17' ' ' VAL . 1.6 ttm . . . . . 0 C--O 1.273 2.336 0 N-CA-C 112.234 0.457 . . . . 0.0 112.234 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -130.36 128.35 41.26 Favored 'General case' 0 C--N 1.396 2.593 0 O-C-N 125.877 1.986 . . . . 0.0 109.794 178.505 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.23 120.15 1.89 Allowed 'Isoleucine or valine' 0 N--CA 1.509 2.483 0 O-C-N 125.973 2.045 . . . . 0.0 108.919 -179.743 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 -86.87 139.86 30.24 Favored 'General case' 0 C--N 1.39 2.329 0 O-C-N 126.011 2.069 . . . . 0.0 113.062 -177.387 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.3 p -136.32 123.2 32.09 Favored 'Isoleucine or valine' 0 C--N 1.4 2.762 0 O-C-N 126.006 2.066 . . . . 0.0 108.853 179.65 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -115.47 143.99 44.5 Favored 'General case' 0 C--N 1.391 2.398 0 O-C-N 126.199 2.187 . . . . 0.0 112.374 -179.376 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.5 p -114.93 144.63 43.26 Favored 'General case' 0 N--CA 1.51 2.563 0 O-C-N 126.062 2.101 . . . . 0.0 111.412 179.562 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.05 -16.89 64.31 Favored 'General case' 0 N--CA 1.524 3.267 0 C-N-CA 126.264 1.826 . . . . 0.0 114.458 -179.668 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.59 -36.89 76.66 Favored 'General case' 0 C--N 1.407 3.07 0 C-N-CA 126.173 1.789 . . . . 0.0 113.347 179.046 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.99 51.02 0.49 Allowed Glycine 1 C--N 1.403 4.261 0 O-C-N 126.062 2.101 . . . . 0.0 114.077 178.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.8 pttt -143.67 132.69 22.88 Favored 'General case' 0 N--CA 1.519 2.998 0 C-N-CA 125.941 1.696 . . . . 0.0 111.041 179.288 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -116.4 133.91 55.47 Favored 'General case' 0 N--CA 1.509 2.503 0 O-C-N 125.857 1.973 . . . . 0.0 111.22 -179.867 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -149.82 136.59 12.84 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.253 0 O-C-N 125.681 1.863 . . . . 0.0 111.522 -179.528 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 18.6 p -88.7 142.71 27.45 Favored 'General case' 0 N--CA 1.511 2.604 0 O-C-N 125.999 2.062 . . . . 0.0 111.577 179.683 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -109.79 104.1 13.01 Favored 'General case' 0 C--O 1.283 2.828 0 O-C-N 125.773 1.921 . . . . 0.0 107.353 177.347 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -125.24 143.23 51.05 Favored 'General case' 0 C--N 1.394 2.513 0 CA-C-N 113.597 -1.638 . . . . 0.0 112.327 -176.797 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . 0.46 HG13 ' H2 ' ' A' ' 1' ' ' MET . 9.9 p . . . . . 0 C--N 1.397 2.644 0 O-C-N 125.752 1.907 . . . . 0.0 110.14 179.927 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 ttm . . . . . 0 C--O 1.274 2.376 0 N-CA-C 112.151 0.426 . . . . 0.0 112.151 . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -129.97 129.01 43.24 Favored 'General case' 0 C--N 1.395 2.573 0 O-C-N 125.92 2.013 . . . . 0.0 110.258 178.625 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.559 HD13 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -148.68 119.13 1.24 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.563 0 C-N-CA 126.476 1.91 . . . . 0.0 108.946 -179.691 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -88.12 143.42 27.08 Favored 'General case' 0 C--N 1.389 2.309 0 O-C-N 126.102 2.126 . . . . 0.0 113.571 -177.05 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.82 127.27 10.21 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.68 0 O-C-N 126.111 2.132 . . . . 0.0 109.859 179.094 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.544 ' HG2' HG21 ' A' ' 12' ' ' THR . 63.5 mttt -122.16 143.18 49.72 Favored 'General case' 0 C--N 1.391 2.412 0 O-C-N 125.894 1.996 . . . . 0.0 112.627 -178.622 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.5 p -89.71 -29.43 18.74 Favored 'General case' 0 N--CA 1.513 2.719 0 O-C-N 125.837 1.961 . . . . 0.0 112.236 179.26 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 75.78 -9.34 1.45 Allowed 'General case' 1 N--CA 1.547 4.418 0 C-N-CA 128.734 2.814 . . . . 0.0 113.134 -179.804 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.72 -36.96 67.91 Favored 'General case' 0 C--N 1.407 3.067 0 C-N-CA 126.191 1.797 . . . . 0.0 113.058 178.4 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 168.68 -51.0 0.22 Allowed Glycine 1 C--N 1.405 4.415 0 O-C-N 125.891 1.994 . . . . 0.0 114.107 179.486 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.65 145.75 42.97 Favored 'General case' 0 N--CA 1.521 3.104 0 C-N-CA 126.179 1.792 . . . . 0.0 113.648 -178.899 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.544 HG21 ' HG2' ' A' ' 6' ' ' LYS . 8.2 p -136.65 132.8 35.49 Favored 'General case' 0 C--N 1.397 2.652 0 O-C-N 125.896 1.998 . . . . 0.0 110.428 179.207 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -148.85 139.86 17.13 Favored 'Isoleucine or valine' 0 N--CA 1.527 3.422 0 O-C-N 125.252 1.595 . . . . 0.0 112.445 -178.997 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 p -87.26 143.19 27.39 Favored 'General case' 0 C--N 1.396 2.62 0 O-C-N 126.131 2.144 . . . . 0.0 111.564 179.07 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.559 ' HB3' HD13 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -108.29 106.78 17.1 Favored 'General case' 0 C--O 1.28 2.695 0 O-C-N 125.777 1.923 . . . . 0.0 107.512 177.287 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -125.97 143.5 51.07 Favored 'General case' 0 C--N 1.395 2.545 0 O-C-N 125.314 1.634 . . . . 0.0 112.403 -176.781 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.397 2.639 0 O-C-N 125.71 1.881 . . . . 0.0 110.137 179.981 . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.3 ttm . . . . . 0 C--O 1.271 2.219 0 N-CA-C 112.321 0.489 . . . . 0.0 112.321 . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . 0.436 ' HG2' ' HG1' ' A' ' 14' ' ' THR . 2.9 tt0 -133.88 129.02 35.79 Favored 'General case' 0 C--O 1.282 2.784 0 O-C-N 125.836 1.96 . . . . 0.0 109.229 178.701 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.287 0.3 OUTLIER -122.99 116.26 48.19 Favored 'Isoleucine or valine' 0 C--N 1.388 2.265 0 O-C-N 125.738 1.899 . . . . 0.0 110.145 -178.856 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -99.92 138.62 36.74 Favored 'General case' 0 C--N 1.391 2.373 0 O-C-N 126.113 2.133 . . . . 0.0 112.622 -178.127 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 8.6 p -134.4 124.52 45.39 Favored 'Isoleucine or valine' 0 C--N 1.399 2.723 0 O-C-N 126.02 2.075 . . . . 0.0 109.24 179.916 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.8 tttt -113.43 143.41 44.53 Favored 'General case' 0 C--N 1.391 2.376 0 O-C-N 126.374 2.296 . . . . 0.0 112.199 -179.687 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.7 p -118.79 145.56 45.51 Favored 'General case' 0 N--CA 1.511 2.592 0 O-C-N 125.967 2.042 . . . . 0.0 111.366 179.709 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.34 -17.47 64.78 Favored 'General case' 0 N--CA 1.523 3.198 0 C-N-CA 126.19 1.796 . . . . 0.0 114.291 179.873 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.91 -39.08 69.76 Favored 'General case' 0 C--N 1.407 3.096 0 C-N-CA 126.157 1.783 . . . . 0.0 113.178 179.126 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.95 57.58 0.2 Allowed Glycine 1 C--N 1.404 4.34 0 O-C-N 125.92 2.013 . . . . 0.0 113.45 179.101 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 32.0 mttm -136.16 143.41 44.45 Favored 'General case' 0 C--N 1.397 2.637 0 O-C-N 126.32 1.835 . . . . 0.0 111.812 179.456 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -140.49 116.16 10.21 Favored 'General case' 0 C--N 1.398 2.705 0 O-C-N 125.502 1.751 . . . . 0.0 109.287 178.548 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.78 138.09 13.52 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.266 0 C-N-CA 126.223 1.809 . . . . 0.0 111.554 -178.321 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.436 ' HG1' ' HG2' ' A' ' 2' ' ' GLN . 12.0 t -115.62 146.59 41.66 Favored 'General case' 0 C--N 1.392 2.414 0 O-C-N 126.104 2.127 . . . . 0.0 112.383 179.18 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.3 134.0 55.52 Favored 'General case' 0 C--O 1.276 2.458 0 O-C-N 126.445 2.341 . . . . 0.0 110.718 179.212 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 14.9 mt-10 -129.38 142.34 50.83 Favored 'General case' 0 C--N 1.394 2.528 0 O-C-N 125.639 1.837 . . . . 0.0 112.076 -178.978 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.945 0 O-C-N 125.738 1.899 . . . . 0.0 111.865 -179.96 . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.2 ttm . . . . . 0 C--O 1.273 2.326 0 N-CA-C 112.207 0.447 . . . . 0.0 112.207 . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -129.74 128.45 42.47 Favored 'General case' 0 C--N 1.396 2.605 0 O-C-N 125.953 2.033 . . . . 0.0 110.134 178.716 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.671 HD13 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.7 119.3 1.57 Allowed 'Isoleucine or valine' 0 N--CA 1.511 2.608 0 O-C-N 125.671 1.857 . . . . 0.0 109.063 -179.41 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.3 m-85 -89.36 143.13 27.06 Favored 'General case' 0 C--N 1.39 2.327 0 O-C-N 126.09 2.119 . . . . 0.0 113.052 -177.367 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 8.7 p -133.64 123.49 45.87 Favored 'Isoleucine or valine' 0 C--N 1.399 2.722 0 O-C-N 126.005 2.066 . . . . 0.0 109.17 179.537 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 3.8 tttp -117.56 143.93 45.62 Favored 'General case' 0 C--N 1.391 2.376 0 O-C-N 126.313 2.258 . . . . 0.0 112.404 -179.388 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.1 p -114.21 144.73 42.72 Favored 'General case' 0 C--N 1.395 2.565 0 O-C-N 125.939 2.024 . . . . 0.0 111.425 179.603 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -20.06 64.21 Favored 'General case' 0 N--CA 1.522 3.155 0 C-N-CA 126.109 1.764 . . . . 0.0 114.193 -179.915 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.99 -37.35 72.7 Favored 'General case' 0 C--N 1.406 3.06 0 C-N-CA 126.147 1.779 . . . . 0.0 113.372 179.25 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.2 52.11 0.22 Allowed Glycine 1 C--N 1.404 4.34 0 O-C-N 125.986 2.054 . . . . 0.0 113.952 178.997 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.97 142.57 42.6 Favored 'General case' 0 C--N 1.401 2.808 0 O-C-N 126.13 1.723 . . . . 0.0 111.597 179.236 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -134.84 128.01 31.88 Favored 'General case' 0 C--N 1.395 2.558 0 O-C-N 125.58 1.8 . . . . 0.0 110.531 179.415 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.78 137.77 11.82 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.313 0 C-N-CA 126.352 1.861 . . . . 0.0 111.397 -179.164 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 16.4 p -85.52 142.67 29.01 Favored 'General case' 0 C--N 1.396 2.602 0 O-C-N 125.938 2.024 . . . . 0.0 111.899 179.721 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.671 ' HB3' HD13 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -113.75 107.16 15.38 Favored 'General case' 0 C--O 1.282 2.785 0 O-C-N 125.958 2.036 . . . . 0.0 107.379 177.569 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -126.18 143.31 51.18 Favored 'General case' 0 C--N 1.393 2.492 0 O-C-N 125.263 1.602 . . . . 0.0 112.383 -176.775 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.921 0 O-C-N 125.783 1.927 . . . . 0.0 111.826 -179.942 . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.9 ptm . . . . . 0 N--CA 1.508 2.439 0 N-CA-C 112.295 0.48 . . . . 0.0 112.295 . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 28.3 mt-30 -120.1 129.71 54.31 Favored 'General case' 0 C--O 1.278 2.581 0 O-C-N 126.247 2.217 . . . . 0.0 110.075 178.434 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -142.88 120.84 7.03 Favored 'Isoleucine or valine' 0 N--CA 1.507 2.389 0 O-C-N 125.703 1.877 . . . . 0.0 109.493 -179.212 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -103.24 143.51 32.55 Favored 'General case' 0 C--N 1.392 2.421 0 O-C-N 126.148 2.155 . . . . 0.0 113.198 -177.469 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -141.71 125.16 15.6 Favored 'Isoleucine or valine' 0 N--CA 1.51 2.551 0 O-C-N 126.048 2.092 . . . . 0.0 109.532 179.073 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.476 ' HG2' HG23 ' A' ' 12' ' ' THR . 47.1 mttt -113.55 141.76 46.78 Favored 'General case' 0 C--N 1.392 2.429 0 O-C-N 125.828 1.955 . . . . 0.0 112.64 -178.207 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.3 p -92.73 -32.62 14.64 Favored 'General case' 0 N--CA 1.517 2.879 0 O-C-N 126.048 2.093 . . . . 0.0 112.48 -179.896 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 77.42 -10.31 1.37 Allowed 'General case' 1 N--CA 1.548 4.436 0 C-N-CA 128.818 2.847 . . . . 0.0 112.811 -179.005 . . . . . . . . 3 3 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -72.88 -37.62 67.25 Favored 'General case' 0 C--N 1.407 3.087 0 C-N-CA 126.251 1.82 . . . . 0.0 113.022 178.192 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 144.3 37.15 0.07 OUTLIER Glycine 1 C--N 1.406 4.427 0 O-C-N 125.925 2.016 . . . . 0.0 115.065 178.873 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.0 pttt -150.45 137.34 19.2 Favored 'General case' 0 N--CA 1.527 3.395 0 C-N-CA 126.19 1.796 . . . . 0.0 111.533 179.178 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' THR . . . . . 0.476 HG23 ' HG2' ' A' ' 6' ' ' LYS . 11.8 p -133.67 131.44 39.52 Favored 'General case' 0 N--CA 1.511 2.578 0 O-C-N 125.771 1.919 . . . . 0.0 110.719 179.562 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.03 140.91 17.7 Favored 'Isoleucine or valine' 0 N--CA 1.526 3.33 0 O-C-N 125.502 1.751 . . . . 0.0 112.44 -179.026 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.7 t -118.76 143.78 46.68 Favored 'General case' 0 C--N 1.395 2.556 0 O-C-N 126.181 2.175 . . . . 0.0 111.162 178.006 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -105.5 127.74 53.18 Favored 'General case' 0 C--O 1.274 2.359 0 O-C-N 126.404 2.315 . . . . 0.0 110.633 179.507 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -135.79 144.3 45.69 Favored 'General case' 0 C--N 1.4 2.761 0 O-C-N 125.746 1.904 . . . . 0.0 111.842 -178.651 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.7 m . . . . . 0 N--CA 1.519 2.995 0 O-C-N 125.482 1.739 . . . . 0.0 111.853 179.934 . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.5 tpp . . . . . 0 C--O 1.274 2.353 0 N-CA-C 112.347 0.499 . . . . 0.0 112.347 . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -128.18 127.91 43.81 Favored 'General case' 0 C--N 1.395 2.55 0 O-C-N 125.87 1.981 . . . . 0.0 109.906 178.819 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.436 HD13 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.87 120.94 1.81 Allowed 'Isoleucine or valine' 0 N--CA 1.511 2.597 0 O-C-N 125.771 1.919 . . . . 0.0 109.179 -179.678 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -87.35 141.59 28.52 Favored 'General case' 0 C--N 1.389 2.309 0 O-C-N 126.15 2.156 . . . . 0.0 112.975 -177.5 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -146.09 131.67 12.85 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.891 0 O-C-N 125.943 2.027 . . . . 0.0 110.7 179.652 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -113.51 143.76 43.99 Favored 'General case' 0 C--N 1.393 2.498 0 O-C-N 125.978 2.049 . . . . 0.0 112.484 -179.339 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -100.86 143.61 30.8 Favored 'General case' 0 C--N 1.396 2.588 0 O-C-N 125.956 2.035 . . . . 0.0 111.01 179.728 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -26.58 63.82 Favored 'General case' 0 N--CA 1.522 3.138 0 C-N-CA 126.224 1.81 . . . . 0.0 114.106 -179.829 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -71.7 -37.23 70.7 Favored 'General case' 0 C--N 1.404 2.977 0 C-N-CA 126.061 1.744 . . . . 0.0 113.327 179.661 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 126.52 53.75 0.15 Allowed Glycine 1 C--N 1.403 4.287 0 O-C-N 126.046 2.091 . . . . 0.0 113.374 179.247 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 62.7 mttt -135.84 144.61 45.75 Favored 'General case' 0 C--N 1.4 2.794 0 O-C-N 126.238 1.787 . . . . 0.0 111.775 179.763 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.2 p -134.76 125.99 28.05 Favored 'General case' 0 C--N 1.396 2.623 0 O-C-N 125.502 1.751 . . . . 0.0 110.15 179.205 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -153.56 138.68 10.67 Favored 'Isoleucine or valine' 0 N--CA 1.518 2.96 0 C-N-CA 126.305 1.842 . . . . 0.0 111.797 -178.9 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.4 p -87.15 142.37 27.96 Favored 'General case' 0 N--CA 1.511 2.599 0 O-C-N 126.02 2.075 . . . . 0.0 111.533 179.363 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.436 ' HB3' HD13 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -105.54 104.46 14.19 Favored 'General case' 0 C--O 1.282 2.811 0 O-C-N 125.788 1.93 . . . . 0.0 107.616 177.68 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -126.31 143.16 51.26 Favored 'General case' 0 C--N 1.395 2.545 0 CA-C-N 113.597 -1.638 . . . . 0.0 112.309 -177.015 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.5 m . . . . . 0 N--CA 1.519 2.992 0 O-C-N 125.711 1.882 . . . . 0.0 111.78 179.964 . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.274 2.371 0 N-CA-C 112.256 0.465 . . . . 0.0 112.256 . . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 32.3 mt-30 -128.94 128.79 44.47 Favored 'General case' 0 C--O 1.277 2.534 0 O-C-N 125.874 1.984 . . . . 0.0 110.092 178.504 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -144.81 121.54 4.45 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.433 0 O-C-N 125.703 1.877 . . . . 0.0 109.638 -179.189 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -104.58 143.66 32.75 Favored 'General case' 0 C--N 1.39 2.363 0 O-C-N 126.207 2.192 . . . . 0.0 112.971 -177.654 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -131.95 129.5 60.67 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.66 0 O-C-N 125.885 1.991 . . . . 0.0 110.532 179.434 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 5.8 tttt -117.43 143.53 45.92 Favored 'General case' 0 C--N 1.393 2.475 0 O-C-N 126.073 2.108 . . . . 0.0 112.43 -179.073 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.0 p -123.23 145.31 48.76 Favored 'General case' 0 N--CA 1.51 2.566 0 O-C-N 126.091 2.119 . . . . 0.0 111.242 179.491 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.77 -19.47 65.75 Favored 'General case' 0 N--CA 1.523 3.182 0 C-N-CA 126.055 1.742 . . . . 0.0 114.285 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -72.88 -38.7 66.89 Favored 'General case' 0 C--N 1.406 3.055 0 C-N-CA 126.146 1.778 . . . . 0.0 113.037 179.027 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.49 53.3 0.2 Allowed Glycine 1 C--N 1.405 4.381 0 O-C-N 126.017 2.073 . . . . 0.0 113.946 178.865 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.96 141.64 40.51 Favored 'General case' 0 C--N 1.402 2.854 0 O-C-N 126.149 1.735 . . . . 0.0 111.755 179.189 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.1 p -139.68 129.68 24.95 Favored 'General case' 0 C--N 1.396 2.595 0 O-C-N 125.636 1.835 . . . . 0.0 110.304 179.334 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.82 139.3 16.74 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.283 0 O-C-N 125.519 1.762 . . . . 0.0 112.118 -179.055 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 10.0 t -119.92 145.2 46.94 Favored 'General case' 0 N--CA 1.508 2.452 0 O-C-N 126.233 2.208 . . . . 0.0 111.653 178.769 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -113.74 130.89 56.37 Favored 'General case' 0 C--O 1.276 2.492 0 O-C-N 126.388 2.305 . . . . 0.0 110.447 179.149 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 17.0 mt-10 -127.73 142.53 51.3 Favored 'General case' 0 C--N 1.394 2.529 0 O-C-N 125.69 1.869 . . . . 0.0 112.297 -178.536 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.949 0 O-C-N 125.681 1.863 . . . . 0.0 111.759 -179.849 . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.274 2.344 0 N-CA-C 112.234 0.457 . . . . 0.0 112.234 . . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -128.71 128.49 44.17 Favored 'General case' 0 C--N 1.395 2.563 0 O-C-N 125.91 2.006 . . . . 0.0 110.249 178.693 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.464 HD13 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.94 116.92 1.16 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.57 0 O-C-N 125.666 1.854 . . . . 0.0 109.118 -179.712 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -87.78 144.68 26.48 Favored 'General case' 0 C--N 1.389 2.315 0 O-C-N 126.07 2.106 . . . . 0.0 113.275 -177.215 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -138.16 130.74 40.06 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.751 0 O-C-N 125.961 2.038 . . . . 0.0 110.732 179.367 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -124.84 144.46 50.29 Favored 'General case' 0 C--N 1.393 2.47 0 O-C-N 126.041 2.088 . . . . 0.0 112.536 -179.22 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.1 p -117.37 144.38 45.0 Favored 'General case' 0 N--CA 1.511 2.598 0 O-C-N 126.03 2.081 . . . . 0.0 111.27 179.478 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.26 -19.68 63.93 Favored 'General case' 0 N--CA 1.522 3.134 0 C-N-CA 126.108 1.763 . . . . 0.0 114.114 -179.93 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.67 -37.41 73.67 Favored 'General case' 0 C--N 1.406 3.045 0 C-N-CA 126.143 1.777 . . . . 0.0 113.371 179.197 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.9 52.08 0.21 Allowed Glycine 1 C--N 1.404 4.316 0 O-C-N 126.042 2.089 . . . . 0.0 113.955 178.935 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -137.59 141.79 41.3 Favored 'General case' 0 C--N 1.401 2.844 0 O-C-N 126.108 1.711 . . . . 0.0 111.554 179.172 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.4 p -137.13 127.69 26.84 Favored 'General case' 0 C--N 1.396 2.59 0 O-C-N 125.616 1.823 . . . . 0.0 110.302 179.445 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.39 138.32 13.03 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.231 0 C-N-CA 126.271 1.828 . . . . 0.0 111.789 -179.131 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.9 p -89.18 142.76 27.37 Favored 'General case' 0 C--O 1.277 2.521 0 O-C-N 126.049 2.093 . . . . 0.0 111.551 179.15 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.464 ' HB3' HD13 ' A' ' 3' ' ' ILE . 0.0 OUTLIER -110.46 107.2 16.79 Favored 'General case' 0 C--O 1.282 2.775 0 O-C-N 125.842 1.964 . . . . 0.0 107.602 177.585 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -126.63 143.72 51.13 Favored 'General case' 0 C--N 1.393 2.492 0 O-C-N 125.407 1.692 . . . . 0.0 112.372 -176.822 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 10.0 p . . . . . 0 C--N 1.397 2.647 0 O-C-N 125.741 1.9 . . . . 0.0 110.058 179.92 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 13.2 mt-30 . . . . . 0 C--O 1.277 2.517 0 N-CA-C 110.264 -0.273 . . . . 0.0 110.264 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.12 120.82 2.82 Favored 'Isoleucine or valine' 0 N--CA 1.511 2.59 0 O-C-N 125.608 1.818 . . . . 0.0 109.572 -179.282 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -90.87 144.8 25.32 Favored 'General case' 0 C--N 1.391 2.382 0 O-C-N 126.146 2.154 . . . . 0.0 113.1 -177.615 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -140.62 131.71 29.38 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.818 0 O-C-N 125.964 2.04 . . . . 0.0 111.107 179.616 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 11.0 tttt -127.25 144.06 51.12 Favored 'General case' 0 C--N 1.394 2.54 0 O-C-N 126.072 2.107 . . . . 0.0 112.089 -179.602 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.2 p -116.52 145.68 43.15 Favored 'General case' 0 N--CA 1.512 2.66 0 O-C-N 125.933 2.02 . . . . 0.0 111.262 179.402 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.45 -17.52 64.22 Favored 'General case' 0 N--CA 1.523 3.179 0 C-N-CA 126.042 1.737 . . . . 0.0 114.037 179.721 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -71.58 -38.68 70.89 Favored 'General case' 0 C--N 1.408 3.129 0 C-N-CA 126.155 1.782 . . . . 0.0 113.286 179.146 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.03 60.16 0.19 Allowed Glycine 1 C--N 1.406 4.425 0 O-C-N 125.949 2.031 . . . . 0.0 113.842 178.944 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 69.3 mttt -138.99 142.38 38.33 Favored 'General case' 0 C--N 1.399 2.745 0 O-C-N 126.212 1.772 . . . . 0.0 111.545 179.061 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -140.93 116.46 10.17 Favored 'General case' 0 C--N 1.399 2.728 0 O-C-N 125.515 1.759 . . . . 0.0 109.324 178.582 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -154.39 139.68 10.55 Favored 'Isoleucine or valine' 0 N--CA 1.527 3.394 0 C-N-CA 126.507 1.923 . . . . 0.0 111.483 -178.371 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.9 p . . . . . 0 C--N 1.397 2.662 0 O-C-N 125.826 1.954 . . . . 0.0 112.087 179.736 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 . . . . . 0 C--O 1.276 2.491 0 N-CA-C 110.23 -0.285 . . . . 0.0 110.23 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -149.17 121.57 1.44 Allowed 'Isoleucine or valine' 0 N--CA 1.513 2.687 0 C-N-CA 126.293 1.837 . . . . 0.0 109.403 -179.585 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -89.99 143.12 27.06 Favored 'General case' 0 C--N 1.39 2.349 0 O-C-N 126.109 2.131 . . . . 0.0 113.246 -177.527 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -146.6 132.75 13.26 Favored 'Isoleucine or valine' 0 N--CA 1.518 2.949 0 O-C-N 125.975 2.047 . . . . 0.0 110.934 179.696 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.9 tttt -118.57 142.17 47.87 Favored 'General case' 0 C--N 1.393 2.48 0 O-C-N 126.126 2.141 . . . . 0.0 111.924 -179.815 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.4 p -84.66 -34.3 23.05 Favored 'General case' 0 N--CA 1.517 2.903 0 O-C-N 125.996 2.06 . . . . 0.0 112.473 -179.757 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 79.09 -18.7 0.49 Allowed 'General case' 1 N--CA 1.549 4.484 0 C-N-CA 128.959 2.904 . . . . 0.0 112.879 -178.803 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -73.58 -38.38 65.18 Favored 'General case' 0 C--N 1.408 3.129 0 C-N-CA 126.049 1.739 . . . . 0.0 112.959 178.465 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 149.37 42.01 0.03 OUTLIER Glycine 1 C--N 1.406 4.465 0 O-C-N 125.921 2.013 . . . . 0.0 114.722 178.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 77.5 mttt -144.3 142.83 30.67 Favored 'General case' 0 C--N 1.407 3.078 0 C-N-CA 126.106 1.762 . . . . 0.0 111.58 179.227 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -142.35 120.5 12.18 Favored 'General case' 0 C--N 1.4 2.765 0 O-C-N 125.429 1.706 . . . . 0.0 109.128 178.539 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -154.74 139.45 9.68 Favored 'Isoleucine or valine' 0 N--CA 1.528 3.442 0 C-N-CA 126.341 1.856 . . . . 0.0 111.615 -178.208 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 13.6 p . . . . . 0 N--CA 1.513 2.692 0 O-C-N 125.954 2.034 . . . . 0.0 112.033 179.695 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 . . . . . 0 C--O 1.276 2.476 0 N-CA-C 110.115 -0.328 . . . . 0.0 110.115 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.9 119.98 1.62 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.557 0 O-C-N 125.73 1.894 . . . . 0.0 109.417 -179.623 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -84.4 142.84 29.84 Favored 'General case' 0 C--N 1.39 2.337 0 O-C-N 126.193 2.183 . . . . 0.0 112.758 -177.748 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.554 HG23 HG23 ' A' ' 13' ' ' ILE . 2.3 m -140.79 129.22 24.22 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.694 0 O-C-N 125.877 1.986 . . . . 0.0 110.59 179.61 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -125.02 142.62 51.37 Favored 'General case' 0 C--N 1.393 2.499 0 O-C-N 126.061 2.1 . . . . 0.0 112.566 -179.152 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.2 p -91.11 -30.89 16.47 Favored 'General case' 0 N--CA 1.517 2.883 0 O-C-N 125.99 2.057 . . . . 0.0 112.392 179.732 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . 0.355 0.6 OUTLIER 60.36 54.5 3.88 Favored 'General case' 0 C--N 1.418 3.563 0 C-N-CA 129.152 2.981 . . . . 0.0 112.533 -179.195 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -140.35 -42.35 0.41 Allowed 'General case' 0 C--N 1.403 2.906 0 CA-C-N 112.271 -2.24 . . . . 0.0 110.607 178.875 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 156.27 37.75 0.02 OUTLIER Glycine 1 C--N 1.41 4.661 0 O-C-N 126.041 2.088 . . . . 0.0 113.322 179.188 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mtpm? -144.68 145.45 31.74 Favored 'General case' 0 C--N 1.412 3.312 0 C-N-CA 126.327 1.851 . . . . 0.0 112.25 -179.236 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.0 p -141.87 126.11 17.52 Favored 'General case' 0 C--N 1.402 2.872 0 O-C-N 125.489 1.743 . . . . 0.0 109.587 178.291 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.554 HG23 HG23 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -137.12 134.36 47.62 Favored 'Isoleucine or valine' 0 C--N 1.401 2.815 0 O-C-N 125.448 1.718 . . . . 0.0 111.112 -178.123 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 7.0 p . . . . . 0 N--CA 1.51 2.574 0 O-C-N 126.422 2.326 . . . . 0.0 111.832 179.195 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 . . . . . 0 C--O 1.274 2.365 0 N-CA-C 109.849 -0.426 . . . . 0.0 109.849 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.43 120.7 2.54 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.504 0 O-C-N 125.971 2.045 . . . . 0.0 109.073 -179.732 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -88.47 143.02 27.24 Favored 'General case' 0 C--N 1.389 2.307 0 O-C-N 126.06 2.1 . . . . 0.0 113.173 -177.372 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.67 131.62 16.0 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.844 0 O-C-N 125.982 2.052 . . . . 0.0 110.724 179.557 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -118.79 144.33 46.38 Favored 'General case' 0 C--N 1.392 2.437 0 O-C-N 125.991 2.057 . . . . 0.0 112.499 -179.311 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.9 p -111.6 144.82 40.23 Favored 'General case' 0 N--CA 1.511 2.583 0 O-C-N 126.068 2.105 . . . . 0.0 111.34 179.334 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.6 -16.83 64.09 Favored 'General case' 0 N--CA 1.525 3.292 0 C-N-CA 126.182 1.793 . . . . 0.0 114.494 -179.784 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.19 -37.09 75.03 Favored 'General case' 0 C--N 1.406 3.043 0 C-N-CA 126.182 1.793 . . . . 0.0 113.338 179.011 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.53 51.51 0.5 Allowed Glycine 1 C--N 1.403 4.302 0 O-C-N 126.008 2.068 . . . . 0.0 114.065 178.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 10.1 pttt -143.64 132.88 23.14 Favored 'General case' 0 N--CA 1.519 3.008 0 O-C-N 126.095 1.703 . . . . 0.0 111.141 179.186 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.0 p -116.36 132.38 56.69 Favored 'General case' 0 C--N 1.393 2.493 0 O-C-N 125.88 1.988 . . . . 0.0 111.155 -179.872 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.93 138.46 13.74 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.264 0 O-C-N 125.691 1.869 . . . . 0.0 111.592 -179.46 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 18.3 p . . . . . 0 N--CA 1.512 2.631 0 O-C-N 125.952 2.032 . . . . 0.0 111.611 179.598 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.277 2.545 0 N-CA-C 109.973 -0.38 . . . . 0.0 109.973 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -143.8 122.24 6.95 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.431 0 O-C-N 125.712 1.882 . . . . 0.0 109.682 -179.132 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -86.03 143.17 28.25 Favored 'General case' 0 C--N 1.388 2.257 0 O-C-N 126.212 2.195 . . . . 0.0 112.997 -177.85 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.53 HG23 HG23 ' A' ' 13' ' ' ILE . 2.2 m -141.19 119.44 9.63 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.434 0 O-C-N 125.971 2.045 . . . . 0.0 108.914 178.894 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.59 146.3 51.4 Favored 'General case' 0 C--N 1.396 2.62 0 O-C-N 125.911 2.007 . . . . 0.0 113.232 -177.427 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.8 t -125.82 145.1 50.37 Favored 'General case' 0 C--N 1.396 2.604 0 O-C-N 125.961 2.038 . . . . 0.0 110.493 177.585 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -73.26 -8.51 56.15 Favored 'General case' 0 N--CA 1.517 2.913 0 O-C-N 125.994 2.059 . . . . 0.0 114.282 -179.322 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.63 -36.42 73.45 Favored 'General case' 0 C--N 1.407 3.075 0 C-N-CA 126.154 1.782 . . . . 0.0 113.192 178.554 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 125.39 53.47 0.17 Allowed Glycine 1 C--N 1.403 4.288 0 O-C-N 126.038 2.086 . . . . 0.0 113.604 179.13 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -142.11 144.85 33.72 Favored 'General case' 0 N--CA 1.516 2.859 0 O-C-N 126.133 1.725 . . . . 0.0 111.373 179.701 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 12.6 p -138.5 120.91 16.01 Favored 'General case' 0 C--N 1.398 2.681 0 O-C-N 125.411 1.694 . . . . 0.0 109.111 178.382 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.53 HG23 HG23 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -140.52 132.43 31.19 Favored 'Isoleucine or valine' 0 C--N 1.405 2.982 0 O-C-N 125.364 1.665 . . . . 0.0 110.977 -177.849 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 p . . . . . 0 N--CA 1.513 2.687 0 O-C-N 126.367 2.292 . . . . 0.0 111.544 179.208 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 . . . . . 0 C--O 1.282 2.794 0 N-CA-C 109.527 -0.546 . . . . 0.0 109.527 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.287 0.3 OUTLIER -124.44 116.63 48.16 Favored 'Isoleucine or valine' 0 C--N 1.391 2.384 0 O-C-N 125.648 1.842 . . . . 0.0 109.972 -178.938 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -107.97 142.97 37.29 Favored 'General case' 0 C--N 1.391 2.371 0 O-C-N 126.154 2.158 . . . . 0.0 112.876 -178.283 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -141.03 131.6 27.12 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.791 0 O-C-N 125.899 1.999 . . . . 0.0 110.86 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 5.1 tttt -115.4 144.24 44.1 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 126.086 2.117 . . . . 0.0 112.521 -179.257 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.4 p -120.85 145.35 47.71 Favored 'General case' 0 N--CA 1.51 2.573 0 O-C-N 126.146 2.154 . . . . 0.0 111.354 179.647 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -63.9 -17.77 63.54 Favored 'General case' 0 N--CA 1.526 3.334 0 C-N-CA 126.321 1.848 . . . . 0.0 114.572 -179.925 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.64 -36.93 73.67 Favored 'General case' 0 C--N 1.406 3.06 0 C-N-CA 126.094 1.758 . . . . 0.0 113.222 178.857 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.48 51.33 0.5 Allowed Glycine 1 C--N 1.404 4.345 0 O-C-N 125.992 2.057 . . . . 0.0 114.156 178.822 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.8 pttp -143.38 133.33 24.12 Favored 'General case' 0 N--CA 1.519 2.991 0 O-C-N 126.035 1.667 . . . . 0.0 111.329 179.17 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.5 p -117.69 135.55 53.94 Favored 'General case' 0 N--CA 1.511 2.603 0 O-C-N 126.026 2.079 . . . . 0.0 111.085 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -146.97 139.35 19.14 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.206 0 O-C-N 125.413 1.696 . . . . 0.0 112.231 -179.575 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.8 t . . . . . 0 C--N 1.392 2.431 0 O-C-N 126.259 2.224 . . . . 0.0 111.847 178.75 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.3 mt-30 . . . . . 0 C--O 1.277 2.523 0 N-CA-C 109.764 -0.458 . . . . 0.0 109.764 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.62 120.79 2.41 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.512 0 O-C-N 125.619 1.824 . . . . 0.0 109.465 -179.055 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -89.46 143.9 26.46 Favored 'General case' 0 C--N 1.39 2.36 0 O-C-N 126.255 2.222 . . . . 0.0 113.189 -177.449 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.58 131.65 16.24 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.858 0 O-C-N 125.957 2.036 . . . . 0.0 110.818 179.496 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.7 tttt -120.19 142.6 48.84 Favored 'General case' 0 C--N 1.393 2.463 0 O-C-N 126.043 2.089 . . . . 0.0 112.183 -179.57 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.5 p -87.49 -34.51 18.63 Favored 'General case' 0 N--CA 1.517 2.891 0 O-C-N 125.997 2.06 . . . . 0.0 112.462 -179.77 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 79.05 -18.86 0.48 Allowed 'General case' 1 N--CA 1.548 4.426 0 C-N-CA 128.915 2.886 . . . . 0.0 112.859 -178.865 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -73.5 -38.69 65.28 Favored 'General case' 0 C--N 1.408 3.121 0 C-N-CA 126.137 1.775 . . . . 0.0 112.998 178.523 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 150.7 41.67 0.03 OUTLIER Glycine 1 C--N 1.406 4.455 0 O-C-N 125.951 2.032 . . . . 0.0 114.906 179.062 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 79.3 mttt -144.42 142.18 30.14 Favored 'General case' 0 C--N 1.406 3.038 0 C-N-CA 126.141 1.776 . . . . 0.0 111.584 179.212 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.3 p -143.55 121.08 11.74 Favored 'General case' 0 C--N 1.399 2.756 0 C-N-CA 125.938 1.695 . . . . 0.0 109.1 178.688 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -154.74 139.51 9.76 Favored 'Isoleucine or valine' 0 N--CA 1.529 3.476 0 C-N-CA 126.331 1.853 . . . . 0.0 111.672 -178.302 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 13.9 p . . . . . 0 N--CA 1.512 2.667 0 O-C-N 125.905 2.003 . . . . 0.0 111.9 179.678 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.2 mt-30 . . . . . 0 C--O 1.282 2.797 0 N-CA-C 109.514 -0.55 . . . . 0.0 109.514 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.285 0.3 OUTLIER -125.0 116.7 47.95 Favored 'Isoleucine or valine' 0 C--N 1.39 2.329 0 O-C-N 125.669 1.856 . . . . 0.0 109.884 -178.948 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -107.05 142.88 35.99 Favored 'General case' 0 C--N 1.39 2.338 0 O-C-N 126.219 2.199 . . . . 0.0 113.002 -178.079 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -137.48 132.01 44.84 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.76 0 O-C-N 125.964 2.04 . . . . 0.0 110.956 179.744 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.9 tttt -119.02 143.84 46.86 Favored 'General case' 0 C--N 1.392 2.416 0 O-C-N 126.075 2.11 . . . . 0.0 112.351 -179.448 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.0 p -119.46 145.13 46.55 Favored 'General case' 0 N--CA 1.511 2.588 0 O-C-N 126.149 2.155 . . . . 0.0 111.331 179.572 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.93 -19.75 65.78 Favored 'General case' 0 N--CA 1.523 3.207 0 C-N-CA 126.128 1.771 . . . . 0.0 114.223 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -72.07 -37.75 69.55 Favored 'General case' 0 C--N 1.406 3.033 0 C-N-CA 126.109 1.764 . . . . 0.0 113.165 178.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 121.89 52.96 0.22 Allowed Glycine 1 C--N 1.406 4.445 0 O-C-N 125.924 2.015 . . . . 0.0 113.893 178.952 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.38 142.09 41.73 Favored 'General case' 0 C--N 1.401 2.812 0 O-C-N 126.156 1.739 . . . . 0.0 111.715 179.283 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 6.6 p -137.55 128.51 27.38 Favored 'General case' 0 C--N 1.396 2.617 0 O-C-N 125.688 1.868 . . . . 0.0 110.27 179.34 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.66 139.23 15.79 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.316 0 O-C-N 125.46 1.725 . . . . 0.0 112.052 -179.073 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 t . . . . . 0 C--N 1.393 2.472 0 O-C-N 126.131 2.144 . . . . 0.0 111.975 178.958 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 . . . . . 0 C--O 1.283 2.858 0 N-CA-C 109.441 -0.577 . . . . 0.0 109.441 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.285 0.3 OUTLIER -124.77 116.58 47.78 Favored 'Isoleucine or valine' 0 C--N 1.388 2.282 0 O-C-N 125.652 1.845 . . . . 0.0 110.003 -178.99 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -108.56 140.95 41.18 Favored 'General case' 0 C--N 1.39 2.326 0 O-C-N 126.11 2.131 . . . . 0.0 112.58 -178.272 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.4 m -142.03 131.7 23.72 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.785 0 O-C-N 125.951 2.032 . . . . 0.0 110.926 179.842 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.7 tttt -117.67 143.63 45.99 Favored 'General case' 0 C--N 1.393 2.46 0 O-C-N 126.127 2.142 . . . . 0.0 112.453 -179.333 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.9 p -117.34 145.1 44.25 Favored 'General case' 0 N--CA 1.511 2.611 0 O-C-N 126.105 2.128 . . . . 0.0 111.234 179.502 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.36 -18.53 65.41 Favored 'General case' 0 N--CA 1.524 3.227 0 C-N-CA 126.105 1.762 . . . . 0.0 114.432 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -72.96 -39.24 66.32 Favored 'General case' 0 C--N 1.407 3.096 0 C-N-CA 126.019 1.727 . . . . 0.0 113.028 178.92 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.55 55.2 0.19 Allowed Glycine 1 C--N 1.406 4.472 0 O-C-N 126.01 2.069 . . . . 0.0 113.594 178.928 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -138.2 143.05 40.02 Favored 'General case' 0 C--N 1.4 2.79 0 O-C-N 126.218 1.775 . . . . 0.0 111.818 179.563 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.3 p -137.62 127.86 26.18 Favored 'General case' 0 C--N 1.396 2.601 0 O-C-N 125.559 1.787 . . . . 0.0 110.051 179.05 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.3 139.57 17.6 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.293 0 O-C-N 125.475 1.735 . . . . 0.0 112.12 -178.786 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.9 t . . . . . 0 C--N 1.392 2.452 0 O-C-N 126.111 2.132 . . . . 0.0 111.963 178.686 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.276 2.471 0 N-CA-C 110.15 -0.315 . . . . 0.0 110.15 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -148.27 123.48 2.25 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.735 0 O-C-N 125.669 1.855 . . . . 0.0 109.995 -179.459 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.9 m-85 -86.83 144.34 27.06 Favored 'General case' 0 C--N 1.389 2.315 0 O-C-N 126.201 2.188 . . . . 0.0 112.777 -178.261 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -141.18 130.49 24.79 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.772 0 O-C-N 125.831 1.957 . . . . 0.0 111.227 179.713 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -132.53 143.35 49.68 Favored 'General case' 0 C--N 1.398 2.706 0 O-C-N 125.996 2.06 . . . . 0.0 111.895 -179.609 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.447 HG22 ' HB2' ' A' ' 11' ' ' LYS . 13.5 t -114.27 161.58 17.67 Favored 'General case' 0 N--CA 1.513 2.684 0 O-C-N 125.651 1.844 . . . . 0.0 112.354 179.41 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.6 -23.59 66.21 Favored 'General case' 0 N--CA 1.523 3.185 0 C-N-CA 126.532 1.933 . . . . 0.0 114.235 179.817 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -72.24 -38.6 68.89 Favored 'General case' 0 C--N 1.406 3.043 0 C-N-CA 126.098 1.759 . . . . 0.0 113.338 179.541 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 117.48 65.89 0.34 Allowed Glycine 1 C--N 1.403 4.295 0 O-C-N 126.059 2.099 . . . . 0.0 113.375 179.151 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.447 ' HB2' HG22 ' A' ' 7' ' ' THR . 53.3 mttt -136.74 144.21 43.69 Favored 'General case' 0 N--CA 1.511 2.601 0 O-C-N 126.359 1.858 . . . . 0.0 111.346 179.496 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.2 p -135.58 122.69 21.51 Favored 'General case' 0 C--N 1.397 2.668 0 O-C-N 125.494 1.746 . . . . 0.0 109.809 178.62 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -147.69 136.13 15.2 Favored 'Isoleucine or valine' 0 C--N 1.399 2.745 0 O-C-N 125.569 1.793 . . . . 0.0 111.77 -178.671 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 17.7 p . . . . . 0 N--CA 1.51 2.57 0 O-C-N 126.009 2.068 . . . . 0.0 111.827 179.862 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 . . . . . 0 C--O 1.276 2.453 0 N-CA-C 110.095 -0.335 . . . . 0.0 110.095 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.64 125.52 4.63 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.683 0 O-C-N 125.654 1.846 . . . . 0.0 110.426 -179.164 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 17.8 m-85 -99.35 144.35 28.56 Favored 'General case' 0 C--N 1.391 2.396 0 O-C-N 126.223 2.202 . . . . 0.0 112.565 -178.266 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -139.19 130.64 34.81 Favored 'Isoleucine or valine' 0 N--CA 1.52 3.073 0 O-C-N 125.715 1.884 . . . . 0.0 108.964 179.662 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -129.52 143.97 51.06 Favored 'General case' 0 C--N 1.397 2.635 0 O-C-N 125.788 1.93 . . . . 0.0 112.299 -179.378 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.1 p -126.38 145.17 50.56 Favored 'General case' 0 N--CA 1.51 2.568 0 O-C-N 126.047 2.092 . . . . 0.0 111.014 179.399 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.25 -18.44 37.19 Favored 'General case' 0 N--CA 1.53 3.548 0 C-N-CA 126.497 1.919 . . . . 0.0 114.927 -179.514 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.78 -40.15 63.65 Favored 'General case' 0 C--N 1.405 2.998 0 C-N-CA 125.923 1.689 . . . . 0.0 113.026 179.024 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.67 56.88 0.19 Allowed Glycine 1 C--N 1.405 4.388 0 O-C-N 126.003 2.064 . . . . 0.0 113.143 179.276 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.05 144.75 45.39 Favored 'General case' 0 C--N 1.4 2.761 0 O-C-N 126.329 1.841 . . . . 0.0 111.945 -179.735 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -139.48 126.09 20.55 Favored 'General case' 0 C--N 1.396 2.622 0 O-C-N 125.601 1.813 . . . . 0.0 109.585 178.597 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -133.94 126.66 50.77 Favored 'Isoleucine or valine' 0 C--N 1.4 2.803 0 O-C-N 125.433 1.708 . . . . 0.0 110.591 -178.328 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.9 p . . . . . 0 N--CA 1.508 2.461 0 O-C-N 126.552 2.407 . . . . 0.0 112.214 179.726 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 22.5 mt-30 . . . . . 0 C--O 1.277 2.503 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -144.17 121.74 5.75 Favored 'Isoleucine or valine' 0 N--CA 1.507 2.376 0 O-C-N 125.75 1.906 . . . . 0.0 109.414 -179.209 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -100.24 142.15 32.1 Favored 'General case' 0 C--N 1.392 2.431 0 O-C-N 126.171 2.17 . . . . 0.0 113.111 -177.613 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.569 HG23 HG23 ' A' ' 13' ' ' ILE . 1.5 m -145.54 127.67 9.08 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.651 0 O-C-N 126.054 2.097 . . . . 0.0 110.043 179.61 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -109.39 144.36 37.69 Favored 'General case' 0 C--N 1.394 2.543 0 O-C-N 125.979 2.049 . . . . 0.0 112.872 -178.522 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.5 p -112.54 146.06 39.19 Favored 'General case' 0 N--CA 1.511 2.579 0 O-C-N 126.081 2.113 . . . . 0.0 111.449 179.429 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -60.87 -18.76 58.04 Favored 'General case' 0 N--CA 1.529 3.505 0 C-N-CA 126.427 1.891 . . . . 0.0 114.571 -179.84 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -71.63 -37.35 70.88 Favored 'General case' 0 C--N 1.405 2.995 0 C-N-CA 126.139 1.776 . . . . 0.0 113.184 179.042 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 112.87 51.78 0.52 Allowed Glycine 1 C--N 1.404 4.348 0 O-C-N 125.969 2.043 . . . . 0.0 113.995 178.919 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -143.68 133.7 24.16 Favored 'General case' 0 N--CA 1.519 2.989 0 O-C-N 126.061 1.683 . . . . 0.0 111.309 179.178 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 9.1 p -101.75 134.87 44.23 Favored 'General case' 0 N--CA 1.511 2.603 0 O-C-N 125.853 1.971 . . . . 0.0 111.16 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.569 HG23 HG23 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -135.68 131.22 50.51 Favored 'Isoleucine or valine' 0 C--N 1.399 2.748 0 O-C-N 125.655 1.847 . . . . 0.0 110.673 -178.83 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.2 t . . . . . 0 N--CA 1.513 2.714 0 O-C-N 126.343 2.277 . . . . 0.0 111.858 179.121 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 33.5 mt-30 . . . . . 0 C--O 1.277 2.529 0 N-CA-C 109.925 -0.398 . . . . 0.0 109.925 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.51 120.34 2.38 Favored 'Isoleucine or valine' 0 N--CA 1.51 2.547 0 O-C-N 125.709 1.881 . . . . 0.0 109.314 -179.258 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -103.55 143.94 32.07 Favored 'General case' 0 C--N 1.391 2.394 0 O-C-N 126.229 2.206 . . . . 0.0 113.018 -177.531 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -139.19 130.34 34.08 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.752 0 O-C-N 125.943 2.027 . . . . 0.0 110.66 179.443 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -123.84 143.73 50.16 Favored 'General case' 0 C--N 1.394 2.518 0 O-C-N 126.032 2.083 . . . . 0.0 112.504 -179.102 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.0 p -118.82 146.3 44.95 Favored 'General case' 0 N--CA 1.512 2.636 0 O-C-N 126.096 2.122 . . . . 0.0 111.041 179.146 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -60.85 -19.2 59.57 Favored 'General case' 0 N--CA 1.529 3.475 0 C-N-CA 126.333 1.853 . . . . 0.0 114.513 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -73.64 -38.47 65.0 Favored 'General case' 0 C--N 1.405 2.979 0 C-N-CA 126.092 1.757 . . . . 0.0 113.166 178.93 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 121.77 60.87 0.22 Allowed Glycine 1 C--N 1.406 4.463 0 O-C-N 125.916 2.01 . . . . 0.0 113.711 179.059 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 29.7 mttm -137.07 143.42 42.61 Favored 'General case' 0 C--N 1.398 2.691 0 O-C-N 126.21 1.771 . . . . 0.0 111.733 179.307 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.5 p -138.13 126.58 23.33 Favored 'General case' 0 C--N 1.396 2.599 0 O-C-N 125.613 1.821 . . . . 0.0 110.009 178.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -147.06 139.3 18.98 Favored 'Isoleucine or valine' 0 C--N 1.401 2.814 0 O-C-N 125.431 1.707 . . . . 0.0 112.471 -178.632 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 8.8 t . . . . . 0 N--CA 1.511 2.598 0 O-C-N 126.092 2.12 . . . . 0.0 111.962 179.256 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 17.4 mt-30 . . . . . 0 C--O 1.275 2.435 0 N-CA-C 110.272 -0.27 . . . . 0.0 110.272 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.61 119.56 1.64 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.544 0 O-C-N 125.663 1.852 . . . . 0.0 109.016 -179.52 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -90.41 144.6 25.66 Favored 'General case' 0 C--N 1.39 2.354 0 O-C-N 126.121 2.138 . . . . 0.0 113.328 -177.339 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -143.49 131.16 18.37 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.872 0 O-C-N 125.964 2.04 . . . . 0.0 110.718 179.442 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.7 tttt -119.05 144.29 46.64 Favored 'General case' 0 C--N 1.393 2.496 0 O-C-N 126.022 2.076 . . . . 0.0 112.545 -179.28 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.8 p -112.0 144.5 41.25 Favored 'General case' 0 N--CA 1.51 2.55 0 O-C-N 126.021 2.076 . . . . 0.0 111.319 179.357 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.46 -16.28 64.0 Favored 'General case' 0 N--CA 1.525 3.297 0 C-N-CA 126.155 1.782 . . . . 0.0 114.441 -179.659 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -69.8 -36.72 75.9 Favored 'General case' 0 N--CA 1.521 3.1 0 C-N-CA 126.135 1.774 . . . . 0.0 113.363 178.961 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.97 50.76 0.5 Allowed Glycine 1 C--N 1.404 4.309 0 O-C-N 125.989 2.056 . . . . 0.0 114.036 178.945 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.9 pttt -143.75 133.84 24.26 Favored 'General case' 0 N--CA 1.519 3.013 0 O-C-N 126.09 1.7 . . . . 0.0 111.232 179.259 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.1 p -115.8 132.17 56.72 Favored 'General case' 0 N--CA 1.509 2.485 0 O-C-N 125.845 1.965 . . . . 0.0 111.096 -179.891 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.56 138.22 13.88 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.23 0 O-C-N 125.615 1.822 . . . . 0.0 111.559 -179.481 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.5 p . . . . . 0 C--N 1.395 2.563 0 O-C-N 125.983 2.052 . . . . 0.0 111.911 179.519 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 6.9 mt-30 . . . . . 0 C--O 1.282 2.782 0 N-CA-C 109.705 -0.48 . . . . 0.0 109.705 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.282 0.3 OUTLIER -125.62 117.54 49.64 Favored 'Isoleucine or valine' 0 C--N 1.39 2.366 0 O-C-N 125.676 1.86 . . . . 0.0 109.827 -179.073 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -107.2 142.54 36.77 Favored 'General case' 0 C--N 1.39 2.327 0 O-C-N 126.268 2.23 . . . . 0.0 112.813 -178.247 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -134.16 131.7 55.46 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.7 0 O-C-N 125.911 2.007 . . . . 0.0 110.957 179.711 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.5 tttt -119.01 143.49 47.04 Favored 'General case' 0 C--N 1.393 2.465 0 O-C-N 126.102 2.126 . . . . 0.0 112.35 -179.409 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.7 p -121.83 145.3 48.2 Favored 'General case' 0 N--CA 1.51 2.546 0 O-C-N 126.012 2.07 . . . . 0.0 111.344 179.647 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -67.4 -19.29 65.38 Favored 'General case' 0 N--CA 1.523 3.178 0 C-N-CA 126.124 1.769 . . . . 0.0 114.277 -179.904 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -72.6 -39.15 67.54 Favored 'General case' 0 C--N 1.408 3.111 0 C-N-CA 125.971 1.708 . . . . 0.0 113.083 179.154 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.01 55.03 0.19 Allowed Glycine 1 C--N 1.405 4.4 0 O-C-N 126.043 2.089 . . . . 0.0 113.665 179.0 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -138.84 142.83 38.65 Favored 'General case' 0 C--N 1.4 2.772 0 O-C-N 126.185 1.756 . . . . 0.0 111.707 179.583 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.2 p -137.64 127.25 25.18 Favored 'General case' 0 C--N 1.397 2.636 0 O-C-N 125.623 1.827 . . . . 0.0 109.951 179.05 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.04 139.24 17.69 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.207 0 O-C-N 125.358 1.661 . . . . 0.0 112.207 -178.682 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.0 t . . . . . 0 N--CA 1.508 2.433 0 O-C-N 126.19 2.181 . . . . 0.0 111.822 178.726 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 . . . . . 0 C--O 1.277 2.521 0 N-CA-C 110.026 -0.361 . . . . 0.0 110.026 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.29 121.86 3.11 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.512 0 O-C-N 125.694 1.871 . . . . 0.0 109.62 -179.201 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -101.02 142.92 31.8 Favored 'General case' 0 C--N 1.389 2.323 0 O-C-N 126.11 2.131 . . . . 0.0 112.92 -177.835 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -132.99 128.15 56.12 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.651 0 O-C-N 125.956 2.035 . . . . 0.0 110.595 179.53 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 9.1 tttt -129.19 143.01 50.7 Favored 'General case' 0 C--N 1.394 2.532 0 O-C-N 126.077 2.11 . . . . 0.0 112.034 -179.142 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.476 HG22 ' HB2' ' A' ' 11' ' ' LYS . 12.0 t -123.83 156.95 35.23 Favored 'General case' 0 N--CA 1.511 2.604 0 O-C-N 125.884 1.99 . . . . 0.0 111.968 178.944 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.16 -18.9 65.64 Favored 'General case' 0 N--CA 1.523 3.203 0 C-N-CA 126.402 1.881 . . . . 0.0 114.31 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -71.82 -37.8 70.28 Favored 'General case' 0 C--N 1.406 3.034 0 C-N-CA 126.085 1.754 . . . . 0.0 113.163 179.049 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 119.77 64.93 0.28 Allowed Glycine 1 C--N 1.405 4.362 0 O-C-N 126.004 2.065 . . . . 0.0 113.324 179.111 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.476 ' HB2' HG22 ' A' ' 7' ' ' THR . 63.6 mttt -136.19 142.5 44.12 Favored 'General case' 0 C--N 1.397 2.654 0 O-C-N 126.338 1.846 . . . . 0.0 111.676 179.569 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -143.17 112.62 6.83 Favored 'General case' 0 C--N 1.4 2.786 0 O-C-N 125.482 1.739 . . . . 0.0 109.175 178.409 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.68 139.0 15.59 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.264 0 C-N-CA 125.919 1.688 . . . . 0.0 112.119 -178.187 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.7 t . . . . . 0 C--N 1.392 2.453 0 O-C-N 126.221 2.201 . . . . 0.0 111.658 178.745 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 . . . . . 0 C--O 1.274 2.391 0 N-CA-C 111.582 0.216 . . . . 0.0 111.582 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -137.2 124.4 30.42 Favored 'Isoleucine or valine' 0 C--N 1.39 2.368 0 O-C-N 125.838 1.961 . . . . 0.0 109.949 179.173 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -96.3 144.93 26.03 Favored 'General case' 0 C--N 1.39 2.361 0 O-C-N 126.052 2.095 . . . . 0.0 113.017 -177.9 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -140.07 133.29 34.97 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.905 0 O-C-N 125.809 1.943 . . . . 0.0 111.246 179.745 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 9.0 tttt -125.05 143.63 50.81 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 126.104 2.128 . . . . 0.0 112.34 -179.543 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.3 p -107.44 145.77 32.58 Favored 'General case' 0 N--CA 1.513 2.68 0 O-C-N 125.841 1.963 . . . . 0.0 111.742 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.6 mm? -67.02 -21.13 65.95 Favored 'General case' 0 N--CA 1.52 3.063 0 C-N-CA 126.471 1.908 . . . . 0.0 114.411 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.64 -38.07 67.83 Favored 'General case' 0 C--N 1.406 3.057 0 C-N-CA 125.954 1.701 . . . . 0.0 113.382 179.668 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.33 52.55 0.22 Allowed Glycine 1 C--N 1.403 4.277 0 O-C-N 125.975 2.047 . . . . 0.0 113.863 179.184 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.38 143.25 43.91 Favored 'General case' 0 C--N 1.399 2.724 0 O-C-N 126.217 1.775 . . . . 0.0 111.457 179.372 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.4 p -130.27 127.94 40.55 Favored 'General case' 0 C--N 1.395 2.57 0 O-C-N 125.601 1.813 . . . . 0.0 110.699 179.654 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.79 135.68 8.49 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.186 0 C-N-CA 126.473 1.909 . . . . 0.0 111.154 -179.344 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.7 p . . . . . 0 N--CA 1.51 2.531 0 O-C-N 125.962 2.039 . . . . 0.0 112.074 -179.956 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.0 mt-30 . . . . . 0 C--O 1.277 2.527 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.32 119.93 1.81 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.54 0 O-C-N 125.623 1.827 . . . . 0.0 109.153 -179.441 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -91.48 144.34 25.66 Favored 'General case' 0 C--N 1.39 2.339 0 O-C-N 126.08 2.112 . . . . 0.0 113.127 -177.389 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -143.87 131.35 17.67 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.87 0 O-C-N 125.914 2.008 . . . . 0.0 110.77 179.447 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.2 tttt -118.65 144.39 46.2 Favored 'General case' 0 C--N 1.393 2.495 0 O-C-N 126.038 2.086 . . . . 0.0 112.477 -179.306 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.4 p -112.45 144.67 41.51 Favored 'General case' 0 N--CA 1.512 2.627 0 O-C-N 126.118 2.136 . . . . 0.0 111.291 179.493 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.0 -17.04 64.42 Favored 'General case' 0 N--CA 1.524 3.275 0 C-N-CA 126.22 1.808 . . . . 0.0 114.417 -179.766 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.49 -36.84 76.89 Favored 'General case' 0 C--N 1.407 3.095 0 C-N-CA 126.207 1.803 . . . . 0.0 113.322 178.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.55 51.28 0.5 Allowed Glycine 1 C--N 1.404 4.313 0 O-C-N 125.966 2.041 . . . . 0.0 113.997 178.953 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.3 pttp -143.77 133.29 23.49 Favored 'General case' 0 N--CA 1.518 2.965 0 O-C-N 126.108 1.711 . . . . 0.0 111.177 179.281 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -115.96 131.9 56.8 Favored 'General case' 0 C--N 1.394 2.512 0 O-C-N 125.902 2.001 . . . . 0.0 111.043 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.38 138.36 14.22 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.244 0 O-C-N 125.602 1.814 . . . . 0.0 111.623 -179.369 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 16.3 p . . . . . 0 C--N 1.395 2.554 0 O-C-N 125.92 2.013 . . . . 0.0 111.786 179.563 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 . . . . . 0 C--O 1.275 2.399 0 N-CA-C 110.169 -0.308 . . . . 0.0 110.169 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.37 122.88 2.57 Favored 'Isoleucine or valine' 0 N--CA 1.511 2.591 0 O-C-N 125.741 1.9 . . . . 0.0 109.88 -179.619 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -87.69 144.0 26.88 Favored 'General case' 0 C--N 1.39 2.334 0 O-C-N 126.3 2.25 . . . . 0.0 112.461 -178.228 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -139.78 132.34 35.01 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.877 0 O-C-N 125.723 1.89 . . . . 0.0 111.243 179.752 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.9 tttt -126.76 144.4 50.96 Favored 'General case' 0 C--N 1.395 2.56 0 O-C-N 126.051 2.094 . . . . 0.0 112.273 -179.503 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.0 p -119.21 145.73 45.79 Favored 'General case' 0 N--CA 1.513 2.699 0 O-C-N 126.037 2.085 . . . . 0.0 111.347 179.456 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.94 -19.54 65.9 Favored 'General case' 0 N--CA 1.525 3.292 0 C-N-CA 126.184 1.794 . . . . 0.0 114.436 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.86 -39.32 69.75 Favored 'General case' 0 C--N 1.407 3.106 0 C-N-CA 126.0 1.72 . . . . 0.0 113.157 179.125 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.14 55.06 0.18 Allowed Glycine 1 C--N 1.404 4.347 0 O-C-N 125.997 2.061 . . . . 0.0 113.611 179.024 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -137.97 143.17 40.57 Favored 'General case' 0 C--N 1.4 2.781 0 O-C-N 126.176 1.75 . . . . 0.0 111.699 179.648 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -137.17 128.66 28.41 Favored 'General case' 0 C--N 1.395 2.583 0 O-C-N 125.633 1.833 . . . . 0.0 110.047 179.017 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -147.82 137.64 16.54 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.243 0 O-C-N 125.412 1.695 . . . . 0.0 112.045 -178.687 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.1 p . . . . . 0 N--CA 1.51 2.55 0 O-C-N 126.168 2.168 . . . . 0.0 111.454 179.241 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 . . . . . 0 C--O 1.272 2.283 0 N-CA-C 109.794 -0.447 . . . . 0.0 109.794 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.23 120.15 1.89 Allowed 'Isoleucine or valine' 0 N--CA 1.509 2.483 0 O-C-N 125.973 2.045 . . . . 0.0 108.919 -179.743 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 -86.87 139.86 30.24 Favored 'General case' 0 C--N 1.39 2.329 0 O-C-N 126.011 2.069 . . . . 0.0 113.062 -177.387 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.3 p -136.32 123.2 32.09 Favored 'Isoleucine or valine' 0 C--N 1.4 2.762 0 O-C-N 126.006 2.066 . . . . 0.0 108.853 179.65 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -115.47 143.99 44.5 Favored 'General case' 0 C--N 1.391 2.398 0 O-C-N 126.199 2.187 . . . . 0.0 112.374 -179.376 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.5 p -114.93 144.63 43.26 Favored 'General case' 0 N--CA 1.51 2.563 0 O-C-N 126.062 2.101 . . . . 0.0 111.412 179.562 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.05 -16.89 64.31 Favored 'General case' 0 N--CA 1.524 3.267 0 C-N-CA 126.264 1.826 . . . . 0.0 114.458 -179.668 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.59 -36.89 76.66 Favored 'General case' 0 C--N 1.407 3.07 0 C-N-CA 126.173 1.789 . . . . 0.0 113.347 179.046 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.99 51.02 0.49 Allowed Glycine 1 C--N 1.403 4.261 0 O-C-N 126.062 2.101 . . . . 0.0 114.077 178.94 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.8 pttt -143.67 132.69 22.88 Favored 'General case' 0 N--CA 1.519 2.998 0 C-N-CA 125.941 1.696 . . . . 0.0 111.041 179.288 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -116.4 133.91 55.47 Favored 'General case' 0 N--CA 1.509 2.503 0 O-C-N 125.857 1.973 . . . . 0.0 111.22 -179.867 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -149.82 136.59 12.84 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.253 0 O-C-N 125.681 1.863 . . . . 0.0 111.522 -179.528 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 18.6 p . . . . . 0 N--CA 1.511 2.604 0 O-C-N 125.999 2.062 . . . . 0.0 111.577 179.683 . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 . . . . . 0 C--O 1.276 2.489 0 N-CA-C 110.258 -0.275 . . . . 0.0 110.258 . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -148.68 119.13 1.24 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.563 0 C-N-CA 126.476 1.91 . . . . 0.0 108.946 -179.691 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -88.12 143.42 27.08 Favored 'General case' 0 C--N 1.389 2.309 0 O-C-N 126.102 2.126 . . . . 0.0 113.571 -177.05 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.82 127.27 10.21 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.68 0 O-C-N 126.111 2.132 . . . . 0.0 109.859 179.094 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.617 ' HG2' HG22 ' A' ' 12' ' ' THR . 63.5 mttt -122.16 143.18 49.72 Favored 'General case' 0 C--N 1.391 2.412 0 O-C-N 125.894 1.996 . . . . 0.0 112.627 -178.622 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.5 p -89.71 -29.43 18.74 Favored 'General case' 0 N--CA 1.513 2.719 0 O-C-N 125.837 1.961 . . . . 0.0 112.236 179.26 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 75.78 -9.34 1.45 Allowed 'General case' 1 N--CA 1.547 4.418 0 C-N-CA 128.734 2.814 . . . . 0.0 113.134 -179.804 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.72 -36.96 67.91 Favored 'General case' 0 C--N 1.407 3.067 0 C-N-CA 126.191 1.797 . . . . 0.0 113.058 178.4 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 168.68 -51.0 0.22 Allowed Glycine 1 C--N 1.405 4.415 0 O-C-N 125.891 1.994 . . . . 0.0 114.107 179.486 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.65 145.75 42.97 Favored 'General case' 0 N--CA 1.521 3.104 0 C-N-CA 126.179 1.792 . . . . 0.0 113.648 -178.899 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.617 HG22 ' HG2' ' A' ' 6' ' ' LYS . 8.2 p -136.65 132.8 35.49 Favored 'General case' 0 C--N 1.397 2.652 0 O-C-N 125.896 1.998 . . . . 0.0 110.428 179.207 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -148.85 139.86 17.13 Favored 'Isoleucine or valine' 0 N--CA 1.527 3.422 0 O-C-N 125.252 1.595 . . . . 0.0 112.445 -178.997 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 p . . . . . 0 C--N 1.396 2.62 0 O-C-N 126.131 2.144 . . . . 0.0 111.564 179.07 . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 . . . . . 0 C--O 1.282 2.784 0 N-CA-C 109.229 -0.656 . . . . 0.0 109.229 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.287 0.3 OUTLIER -122.99 116.26 48.19 Favored 'Isoleucine or valine' 0 C--N 1.388 2.265 0 O-C-N 125.738 1.899 . . . . 0.0 110.145 -178.856 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -99.92 138.62 36.74 Favored 'General case' 0 C--N 1.391 2.373 0 O-C-N 126.113 2.133 . . . . 0.0 112.622 -178.127 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 8.6 p -134.4 124.52 45.39 Favored 'Isoleucine or valine' 0 C--N 1.399 2.723 0 O-C-N 126.02 2.075 . . . . 0.0 109.24 179.916 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.8 tttt -113.43 143.41 44.53 Favored 'General case' 0 C--N 1.391 2.376 0 O-C-N 126.374 2.296 . . . . 0.0 112.199 -179.687 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.7 p -118.79 145.56 45.51 Favored 'General case' 0 N--CA 1.511 2.592 0 O-C-N 125.967 2.042 . . . . 0.0 111.366 179.709 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.34 -17.47 64.78 Favored 'General case' 0 N--CA 1.523 3.198 0 C-N-CA 126.19 1.796 . . . . 0.0 114.291 179.873 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.91 -39.08 69.76 Favored 'General case' 0 C--N 1.407 3.096 0 C-N-CA 126.157 1.783 . . . . 0.0 113.178 179.126 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.95 57.58 0.2 Allowed Glycine 1 C--N 1.404 4.34 0 O-C-N 125.92 2.013 . . . . 0.0 113.45 179.101 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 32.0 mttm -136.16 143.41 44.45 Favored 'General case' 0 C--N 1.397 2.637 0 O-C-N 126.32 1.835 . . . . 0.0 111.812 179.456 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -140.49 116.16 10.21 Favored 'General case' 0 C--N 1.398 2.705 0 O-C-N 125.502 1.751 . . . . 0.0 109.287 178.548 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.78 138.09 13.52 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.266 0 C-N-CA 126.223 1.809 . . . . 0.0 111.554 -178.321 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.0 t . . . . . 0 C--N 1.392 2.414 0 O-C-N 126.104 2.127 . . . . 0.0 112.383 179.18 . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 . . . . . 0 C--O 1.276 2.467 0 N-CA-C 110.134 -0.321 . . . . 0.0 110.134 . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.7 119.3 1.57 Allowed 'Isoleucine or valine' 0 N--CA 1.511 2.608 0 O-C-N 125.671 1.857 . . . . 0.0 109.063 -179.41 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.3 m-85 -89.36 143.13 27.06 Favored 'General case' 0 C--N 1.39 2.327 0 O-C-N 126.09 2.119 . . . . 0.0 113.052 -177.367 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 8.7 p -133.64 123.49 45.87 Favored 'Isoleucine or valine' 0 C--N 1.399 2.722 0 O-C-N 126.005 2.066 . . . . 0.0 109.17 179.537 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 3.8 tttp -117.56 143.93 45.62 Favored 'General case' 0 C--N 1.391 2.376 0 O-C-N 126.313 2.258 . . . . 0.0 112.404 -179.388 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.1 p -114.21 144.73 42.72 Favored 'General case' 0 C--N 1.395 2.565 0 O-C-N 125.939 2.024 . . . . 0.0 111.425 179.603 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -20.06 64.21 Favored 'General case' 0 N--CA 1.522 3.155 0 C-N-CA 126.109 1.764 . . . . 0.0 114.193 -179.915 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.99 -37.35 72.7 Favored 'General case' 0 C--N 1.406 3.06 0 C-N-CA 126.147 1.779 . . . . 0.0 113.372 179.25 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.2 52.11 0.22 Allowed Glycine 1 C--N 1.404 4.34 0 O-C-N 125.986 2.054 . . . . 0.0 113.952 178.997 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.97 142.57 42.6 Favored 'General case' 0 C--N 1.401 2.808 0 O-C-N 126.13 1.723 . . . . 0.0 111.597 179.236 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -134.84 128.01 31.88 Favored 'General case' 0 C--N 1.395 2.558 0 O-C-N 125.58 1.8 . . . . 0.0 110.531 179.415 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.78 137.77 11.82 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.313 0 C-N-CA 126.352 1.861 . . . . 0.0 111.397 -179.164 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 16.4 p . . . . . 0 C--N 1.396 2.602 0 O-C-N 125.938 2.024 . . . . 0.0 111.899 179.721 . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 28.3 mt-30 . . . . . 0 C--O 1.278 2.581 0 N-CA-C 110.075 -0.343 . . . . 0.0 110.075 . . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -142.88 120.84 7.03 Favored 'Isoleucine or valine' 0 N--CA 1.507 2.389 0 O-C-N 125.703 1.877 . . . . 0.0 109.493 -179.212 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -103.24 143.51 32.55 Favored 'General case' 0 C--N 1.392 2.421 0 O-C-N 126.148 2.155 . . . . 0.0 113.198 -177.469 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -141.71 125.16 15.6 Favored 'Isoleucine or valine' 0 N--CA 1.51 2.551 0 O-C-N 126.048 2.092 . . . . 0.0 109.532 179.073 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.581 ' HG2' HG22 ' A' ' 12' ' ' THR . 47.1 mttt -113.55 141.76 46.78 Favored 'General case' 0 C--N 1.392 2.429 0 O-C-N 125.828 1.955 . . . . 0.0 112.64 -178.207 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.3 p -92.73 -32.62 14.64 Favored 'General case' 0 N--CA 1.517 2.879 0 O-C-N 126.048 2.093 . . . . 0.0 112.48 -179.896 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 77.42 -10.31 1.37 Allowed 'General case' 1 N--CA 1.548 4.436 0 C-N-CA 128.818 2.847 . . . . 0.0 112.811 -179.005 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -72.88 -37.62 67.25 Favored 'General case' 0 C--N 1.407 3.087 0 C-N-CA 126.251 1.82 . . . . 0.0 113.022 178.192 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 144.3 37.15 0.07 OUTLIER Glycine 1 C--N 1.406 4.427 0 O-C-N 125.925 2.016 . . . . 0.0 115.065 178.873 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.0 pttt -150.45 137.34 19.2 Favored 'General case' 0 N--CA 1.527 3.395 0 C-N-CA 126.19 1.796 . . . . 0.0 111.533 179.178 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.581 HG22 ' HG2' ' A' ' 6' ' ' LYS . 11.8 p -133.67 131.44 39.52 Favored 'General case' 0 N--CA 1.511 2.578 0 O-C-N 125.771 1.919 . . . . 0.0 110.719 179.562 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.03 140.91 17.7 Favored 'Isoleucine or valine' 0 N--CA 1.526 3.33 0 O-C-N 125.502 1.751 . . . . 0.0 112.44 -179.026 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.7 t . . . . . 0 C--N 1.395 2.556 0 O-C-N 126.181 2.175 . . . . 0.0 111.162 178.006 . . . . . . . . 0 0 . 1 . 025 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.274 2.372 0 N-CA-C 109.906 -0.405 . . . . 0.0 109.906 . . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.87 120.94 1.81 Allowed 'Isoleucine or valine' 0 N--CA 1.511 2.597 0 O-C-N 125.771 1.919 . . . . 0.0 109.179 -179.678 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -87.35 141.59 28.52 Favored 'General case' 0 C--N 1.389 2.309 0 O-C-N 126.15 2.156 . . . . 0.0 112.975 -177.5 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -146.09 131.67 12.85 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.891 0 O-C-N 125.943 2.027 . . . . 0.0 110.7 179.652 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.409 ' HG3' HG22 ' A' ' 12' ' ' THR . 0.2 OUTLIER -113.51 143.76 43.99 Favored 'General case' 0 C--N 1.393 2.498 0 O-C-N 125.978 2.049 . . . . 0.0 112.484 -179.339 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -100.86 143.61 30.8 Favored 'General case' 0 C--N 1.396 2.588 0 O-C-N 125.956 2.035 . . . . 0.0 111.01 179.728 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -26.58 63.82 Favored 'General case' 0 N--CA 1.522 3.138 0 C-N-CA 126.224 1.81 . . . . 0.0 114.106 -179.829 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -71.7 -37.23 70.7 Favored 'General case' 0 C--N 1.404 2.977 0 C-N-CA 126.061 1.744 . . . . 0.0 113.327 179.661 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 126.52 53.75 0.15 Allowed Glycine 1 C--N 1.403 4.287 0 O-C-N 126.046 2.091 . . . . 0.0 113.374 179.247 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 62.7 mttt -135.84 144.61 45.75 Favored 'General case' 0 C--N 1.4 2.794 0 O-C-N 126.238 1.787 . . . . 0.0 111.775 179.763 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.409 HG22 ' HG3' ' A' ' 6' ' ' LYS . 7.2 p -134.76 125.99 28.05 Favored 'General case' 0 C--N 1.396 2.623 0 O-C-N 125.502 1.751 . . . . 0.0 110.15 179.205 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -153.56 138.68 10.67 Favored 'Isoleucine or valine' 0 N--CA 1.518 2.96 0 C-N-CA 126.305 1.842 . . . . 0.0 111.797 -178.9 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.4 p . . . . . 0 N--CA 1.511 2.599 0 O-C-N 126.02 2.075 . . . . 0.0 111.533 179.363 . . . . . . . . 0 0 . 1 . 026 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 32.3 mt-30 . . . . . 0 C--O 1.277 2.534 0 N-CA-C 110.092 -0.336 . . . . 0.0 110.092 . . . . . . . . . 0 0 . 1 . 026 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -144.81 121.54 4.45 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.433 0 O-C-N 125.703 1.877 . . . . 0.0 109.638 -179.189 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -104.58 143.66 32.75 Favored 'General case' 0 C--N 1.39 2.363 0 O-C-N 126.207 2.192 . . . . 0.0 112.971 -177.654 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -131.95 129.5 60.67 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.66 0 O-C-N 125.885 1.991 . . . . 0.0 110.532 179.434 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 5.8 tttt -117.43 143.53 45.92 Favored 'General case' 0 C--N 1.393 2.475 0 O-C-N 126.073 2.108 . . . . 0.0 112.43 -179.073 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.0 p -123.23 145.31 48.76 Favored 'General case' 0 N--CA 1.51 2.566 0 O-C-N 126.091 2.119 . . . . 0.0 111.242 179.491 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.77 -19.47 65.75 Favored 'General case' 0 N--CA 1.523 3.182 0 C-N-CA 126.055 1.742 . . . . 0.0 114.285 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -72.88 -38.7 66.89 Favored 'General case' 0 C--N 1.406 3.055 0 C-N-CA 126.146 1.778 . . . . 0.0 113.037 179.027 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.49 53.3 0.2 Allowed Glycine 1 C--N 1.405 4.381 0 O-C-N 126.017 2.073 . . . . 0.0 113.946 178.865 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.96 141.64 40.51 Favored 'General case' 0 C--N 1.402 2.854 0 O-C-N 126.149 1.735 . . . . 0.0 111.755 179.189 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.1 p -139.68 129.68 24.95 Favored 'General case' 0 C--N 1.396 2.595 0 O-C-N 125.636 1.835 . . . . 0.0 110.304 179.334 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.82 139.3 16.74 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.283 0 O-C-N 125.519 1.762 . . . . 0.0 112.118 -179.055 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 10.0 t . . . . . 0 N--CA 1.508 2.452 0 O-C-N 126.233 2.208 . . . . 0.0 111.653 178.769 . . . . . . . . 0 0 . 1 . 027 nuclear build core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 . . . . . 0 C--O 1.276 2.467 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 0 0 . 1 . 027 nuclear build core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.94 116.92 1.16 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.57 0 O-C-N 125.666 1.854 . . . . 0.0 109.118 -179.712 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -87.78 144.68 26.48 Favored 'General case' 0 C--N 1.389 2.315 0 O-C-N 126.07 2.106 . . . . 0.0 113.275 -177.215 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -138.16 130.74 40.06 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.751 0 O-C-N 125.961 2.038 . . . . 0.0 110.732 179.367 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -124.84 144.46 50.29 Favored 'General case' 0 C--N 1.393 2.47 0 O-C-N 126.041 2.088 . . . . 0.0 112.536 -179.22 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.1 p -117.37 144.38 45.0 Favored 'General case' 0 N--CA 1.511 2.598 0 O-C-N 126.03 2.081 . . . . 0.0 111.27 179.478 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.26 -19.68 63.93 Favored 'General case' 0 N--CA 1.522 3.134 0 C-N-CA 126.108 1.763 . . . . 0.0 114.114 -179.93 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.67 -37.41 73.67 Favored 'General case' 0 C--N 1.406 3.045 0 C-N-CA 126.143 1.777 . . . . 0.0 113.371 179.197 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.9 52.08 0.21 Allowed Glycine 1 C--N 1.404 4.316 0 O-C-N 126.042 2.089 . . . . 0.0 113.955 178.935 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -137.59 141.79 41.3 Favored 'General case' 0 C--N 1.401 2.844 0 O-C-N 126.108 1.711 . . . . 0.0 111.554 179.172 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.4 p -137.13 127.69 26.84 Favored 'General case' 0 C--N 1.396 2.59 0 O-C-N 125.616 1.823 . . . . 0.0 110.302 179.445 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.39 138.32 13.03 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.231 0 C-N-CA 126.271 1.828 . . . . 0.0 111.789 -179.131 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.9 p . . . . . 0 C--O 1.277 2.521 0 O-C-N 126.049 2.093 . . . . 0.0 111.551 179.15 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.507 2.388 0 N-CA-C 112.315 0.487 . . . . 0.0 112.315 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 13.2 mt-30 -124.87 129.38 50.28 Favored 'General case' 0 C--O 1.277 2.517 0 O-C-N 126.281 2.238 . . . . 0.0 110.264 178.688 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.12 120.82 2.82 Favored 'Isoleucine or valine' 0 N--CA 1.511 2.59 0 O-C-N 125.608 1.818 . . . . 0.0 109.572 -179.282 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -90.87 144.8 25.32 Favored 'General case' 0 C--N 1.391 2.382 0 O-C-N 126.146 2.154 . . . . 0.0 113.1 -177.615 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -140.62 131.71 29.38 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.818 0 O-C-N 125.964 2.04 . . . . 0.0 111.107 179.616 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 11.0 tttt -127.25 144.06 51.12 Favored 'General case' 0 C--N 1.394 2.54 0 O-C-N 126.072 2.107 . . . . 0.0 112.089 -179.602 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.2 p -116.52 145.68 43.15 Favored 'General case' 0 N--CA 1.512 2.66 0 O-C-N 125.933 2.02 . . . . 0.0 111.262 179.402 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.45 -17.52 64.22 Favored 'General case' 0 N--CA 1.523 3.179 0 C-N-CA 126.042 1.737 . . . . 0.0 114.037 179.721 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -71.58 -38.68 70.89 Favored 'General case' 0 C--N 1.408 3.129 0 C-N-CA 126.155 1.782 . . . . 0.0 113.286 179.146 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.03 60.16 0.19 Allowed Glycine 1 C--N 1.406 4.425 0 O-C-N 125.949 2.031 . . . . 0.0 113.842 178.944 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 69.3 mttt -138.99 142.38 38.33 Favored 'General case' 0 C--N 1.399 2.745 0 O-C-N 126.212 1.772 . . . . 0.0 111.545 179.061 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -140.93 116.46 10.17 Favored 'General case' 0 C--N 1.399 2.728 0 O-C-N 125.515 1.759 . . . . 0.0 109.324 178.582 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -154.39 139.68 10.55 Favored 'Isoleucine or valine' 0 N--CA 1.527 3.394 0 C-N-CA 126.507 1.923 . . . . 0.0 111.483 -178.371 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.9 p -83.24 142.33 31.22 Favored 'General case' 0 C--N 1.397 2.662 0 O-C-N 125.826 1.954 . . . . 0.0 112.087 179.736 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -109.24 105.45 14.88 Favored 'General case' 0 C--O 1.282 2.779 0 O-C-N 125.981 2.051 . . . . 0.0 107.494 177.564 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 -128.63 143.41 50.94 Favored 'General case' 0 C--N 1.394 2.536 0 O-C-N 125.243 1.589 . . . . 0.0 112.239 -177.004 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.519 3.0 0 O-C-N 125.608 1.818 . . . . 0.0 111.843 -179.993 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.274 2.363 0 N-CA-C 112.224 0.453 . . . . 0.0 112.224 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 -129.92 128.5 42.29 Favored 'General case' 0 C--N 1.396 2.616 0 O-C-N 125.865 1.978 . . . . 0.0 110.23 178.696 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -149.17 121.57 1.44 Allowed 'Isoleucine or valine' 0 N--CA 1.513 2.687 0 C-N-CA 126.293 1.837 . . . . 0.0 109.403 -179.585 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -89.99 143.12 27.06 Favored 'General case' 0 C--N 1.39 2.349 0 O-C-N 126.109 2.131 . . . . 0.0 113.246 -177.527 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -146.6 132.75 13.26 Favored 'Isoleucine or valine' 0 N--CA 1.518 2.949 0 O-C-N 125.975 2.047 . . . . 0.0 110.934 179.696 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.9 tttt -118.57 142.17 47.87 Favored 'General case' 0 C--N 1.393 2.48 0 O-C-N 126.126 2.141 . . . . 0.0 111.924 -179.815 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.4 p -84.66 -34.3 23.05 Favored 'General case' 0 N--CA 1.517 2.903 0 O-C-N 125.996 2.06 . . . . 0.0 112.473 -179.757 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 79.09 -18.7 0.49 Allowed 'General case' 1 N--CA 1.549 4.484 0 C-N-CA 128.959 2.904 . . . . 0.0 112.879 -178.803 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -73.58 -38.38 65.18 Favored 'General case' 0 C--N 1.408 3.129 0 C-N-CA 126.049 1.739 . . . . 0.0 112.959 178.465 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 149.37 42.01 0.03 OUTLIER Glycine 1 C--N 1.406 4.465 0 O-C-N 125.921 2.013 . . . . 0.0 114.722 178.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 77.5 mttt -144.3 142.83 30.67 Favored 'General case' 0 C--N 1.407 3.078 0 C-N-CA 126.106 1.762 . . . . 0.0 111.58 179.227 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -142.35 120.5 12.18 Favored 'General case' 0 C--N 1.4 2.765 0 O-C-N 125.429 1.706 . . . . 0.0 109.128 178.539 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -154.74 139.45 9.68 Favored 'Isoleucine or valine' 0 N--CA 1.528 3.442 0 C-N-CA 126.341 1.856 . . . . 0.0 111.615 -178.208 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 13.6 p -82.08 142.46 32.28 Favored 'General case' 0 N--CA 1.513 2.692 0 O-C-N 125.954 2.034 . . . . 0.0 112.033 179.695 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -108.3 105.92 15.83 Favored 'General case' 0 C--O 1.281 2.724 0 O-C-N 125.931 2.02 . . . . 0.0 107.42 177.424 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -125.43 143.37 51.02 Favored 'General case' 0 C--N 1.394 2.502 0 O-C-N 125.327 1.642 . . . . 0.0 112.377 -176.697 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.938 0 O-C-N 125.684 1.865 . . . . 0.0 111.826 -179.899 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.9 ttm . . . . . 0 C--O 1.274 2.345 0 N-CA-C 112.169 0.433 . . . . 0.0 112.169 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -129.57 128.02 41.89 Favored 'General case' 0 C--N 1.396 2.613 0 O-C-N 125.882 1.989 . . . . 0.0 110.115 178.668 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.9 119.98 1.62 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.557 0 O-C-N 125.73 1.894 . . . . 0.0 109.417 -179.623 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -84.4 142.84 29.84 Favored 'General case' 0 C--N 1.39 2.337 0 O-C-N 126.193 2.183 . . . . 0.0 112.758 -177.748 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.554 HG23 HG23 ' A' ' 13' ' ' ILE . 2.3 m -140.79 129.22 24.22 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.694 0 O-C-N 125.877 1.986 . . . . 0.0 110.59 179.61 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -125.02 142.62 51.37 Favored 'General case' 0 C--N 1.393 2.499 0 O-C-N 126.061 2.1 . . . . 0.0 112.566 -179.152 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.2 p -91.11 -30.89 16.47 Favored 'General case' 0 N--CA 1.517 2.883 0 O-C-N 125.99 2.057 . . . . 0.0 112.392 179.732 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . 0.355 0.6 OUTLIER 60.36 54.5 3.88 Favored 'General case' 0 C--N 1.418 3.563 0 C-N-CA 129.152 2.981 . . . . 0.0 112.533 -179.195 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -140.35 -42.35 0.41 Allowed 'General case' 0 C--N 1.403 2.906 0 CA-C-N 112.271 -2.24 . . . . 0.0 110.607 178.875 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 156.27 37.75 0.02 OUTLIER Glycine 1 C--N 1.41 4.661 0 O-C-N 126.041 2.088 . . . . 0.0 113.322 179.188 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mtpm? -144.68 145.45 31.74 Favored 'General case' 0 C--N 1.412 3.312 0 C-N-CA 126.327 1.851 . . . . 0.0 112.25 -179.236 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.0 p -141.87 126.11 17.52 Favored 'General case' 0 C--N 1.402 2.872 0 O-C-N 125.489 1.743 . . . . 0.0 109.587 178.291 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.554 HG23 HG23 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -137.12 134.36 47.62 Favored 'Isoleucine or valine' 0 C--N 1.401 2.815 0 O-C-N 125.448 1.718 . . . . 0.0 111.112 -178.123 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 7.0 p -109.31 146.0 35.04 Favored 'General case' 0 N--CA 1.51 2.574 0 O-C-N 126.422 2.326 . . . . 0.0 111.832 179.195 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -101.7 105.18 16.05 Favored 'General case' 0 C--N 1.4 2.764 0 O-C-N 125.73 1.894 . . . . 0.0 107.282 177.313 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.7 mt-10 -125.78 143.18 51.17 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 125.291 1.62 . . . . 0.0 112.413 -176.691 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.396 2.59 0 O-C-N 125.81 1.944 . . . . 0.0 110.121 -179.992 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 tpp . . . . . 0 C--O 1.274 2.342 0 N-CA-C 112.283 0.475 . . . . 0.0 112.283 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 -128.41 129.12 45.7 Favored 'General case' 0 C--N 1.395 2.549 0 O-C-N 125.906 2.004 . . . . 0.0 109.849 178.542 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.43 120.7 2.54 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.504 0 O-C-N 125.971 2.045 . . . . 0.0 109.073 -179.732 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -88.47 143.02 27.24 Favored 'General case' 0 C--N 1.389 2.307 0 O-C-N 126.06 2.1 . . . . 0.0 113.173 -177.372 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.67 131.62 16.0 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.844 0 O-C-N 125.982 2.052 . . . . 0.0 110.724 179.557 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -118.79 144.33 46.38 Favored 'General case' 0 C--N 1.392 2.437 0 O-C-N 125.991 2.057 . . . . 0.0 112.499 -179.311 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.9 p -111.6 144.82 40.23 Favored 'General case' 0 N--CA 1.511 2.583 0 O-C-N 126.068 2.105 . . . . 0.0 111.34 179.334 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.6 -16.83 64.09 Favored 'General case' 0 N--CA 1.525 3.292 0 C-N-CA 126.182 1.793 . . . . 0.0 114.494 -179.784 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.19 -37.09 75.03 Favored 'General case' 0 C--N 1.406 3.043 0 C-N-CA 126.182 1.793 . . . . 0.0 113.338 179.011 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.53 51.51 0.5 Allowed Glycine 1 C--N 1.403 4.302 0 O-C-N 126.008 2.068 . . . . 0.0 114.065 178.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 10.1 pttt -143.64 132.88 23.14 Favored 'General case' 0 N--CA 1.519 3.008 0 O-C-N 126.095 1.703 . . . . 0.0 111.141 179.186 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.0 p -116.36 132.38 56.69 Favored 'General case' 0 C--N 1.393 2.493 0 O-C-N 125.88 1.988 . . . . 0.0 111.155 -179.872 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.93 138.46 13.74 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.264 0 O-C-N 125.691 1.869 . . . . 0.0 111.592 -179.46 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 18.3 p -85.93 141.96 29.17 Favored 'General case' 0 N--CA 1.512 2.631 0 O-C-N 125.952 2.032 . . . . 0.0 111.611 179.598 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -110.26 104.4 13.2 Favored 'General case' 0 C--O 1.282 2.785 0 O-C-N 125.846 1.966 . . . . 0.0 107.407 177.528 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 7.7 mt-10 -122.61 143.03 50.02 Favored 'General case' 0 C--N 1.393 2.463 0 CA-C-N 113.672 -1.604 . . . . 0.0 112.377 -176.794 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.936 0 O-C-N 125.82 1.95 . . . . 0.0 111.746 -179.878 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 tpp . . . . . 0 C--O 1.275 2.403 0 N-CA-C 112.316 0.488 . . . . 0.0 112.316 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -128.75 127.5 42.16 Favored 'General case' 0 C--N 1.395 2.566 0 O-C-N 125.878 1.986 . . . . 0.0 109.973 178.367 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.599 HD11 HD22 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -143.8 122.24 6.95 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.431 0 O-C-N 125.712 1.882 . . . . 0.0 109.682 -179.132 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -86.03 143.17 28.25 Favored 'General case' 0 C--N 1.388 2.257 0 O-C-N 126.212 2.195 . . . . 0.0 112.997 -177.85 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.53 HG23 HG23 ' A' ' 13' ' ' ILE . 2.2 m -141.19 119.44 9.63 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.434 0 O-C-N 125.971 2.045 . . . . 0.0 108.914 178.894 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.59 146.3 51.4 Favored 'General case' 0 C--N 1.396 2.62 0 O-C-N 125.911 2.007 . . . . 0.0 113.232 -177.427 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.8 t -125.82 145.1 50.37 Favored 'General case' 0 C--N 1.396 2.604 0 O-C-N 125.961 2.038 . . . . 0.0 110.493 177.585 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -73.26 -8.51 56.15 Favored 'General case' 0 N--CA 1.517 2.913 0 O-C-N 125.994 2.059 . . . . 0.0 114.282 -179.322 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.63 -36.42 73.45 Favored 'General case' 0 C--N 1.407 3.075 0 C-N-CA 126.154 1.782 . . . . 0.0 113.192 178.554 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 125.39 53.47 0.17 Allowed Glycine 1 C--N 1.403 4.288 0 O-C-N 126.038 2.086 . . . . 0.0 113.604 179.13 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -142.11 144.85 33.72 Favored 'General case' 0 N--CA 1.516 2.859 0 O-C-N 126.133 1.725 . . . . 0.0 111.373 179.701 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 12.6 p -138.5 120.91 16.01 Favored 'General case' 0 C--N 1.398 2.681 0 O-C-N 125.411 1.694 . . . . 0.0 109.111 178.382 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.53 HG23 HG23 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -140.52 132.43 31.19 Favored 'Isoleucine or valine' 0 C--N 1.405 2.982 0 O-C-N 125.364 1.665 . . . . 0.0 110.977 -177.849 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 p -109.49 144.9 37.11 Favored 'General case' 0 N--CA 1.513 2.687 0 O-C-N 126.367 2.292 . . . . 0.0 111.544 179.208 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.599 HD22 HD11 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -99.65 102.32 13.78 Favored 'General case' 0 C--N 1.398 2.674 0 O-C-N 125.627 1.829 . . . . 0.0 107.355 177.413 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 12.5 mt-10 -125.57 143.09 51.17 Favored 'General case' 0 C--N 1.394 2.521 0 CA-C-N 113.596 -1.638 . . . . 0.0 112.289 -176.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.519 2.985 0 O-C-N 125.71 1.881 . . . . 0.0 111.809 -179.921 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.4 tpp . . . . . 0 C--O 1.272 2.24 0 N-CA-C 112.371 0.508 . . . . 0.0 112.371 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 -133.15 129.13 37.46 Favored 'General case' 0 C--O 1.282 2.794 0 O-C-N 125.75 1.906 . . . . 0.0 109.527 178.771 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.287 0.3 OUTLIER -124.44 116.63 48.16 Favored 'Isoleucine or valine' 0 C--N 1.391 2.384 0 O-C-N 125.648 1.842 . . . . 0.0 109.972 -178.938 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -107.97 142.97 37.29 Favored 'General case' 0 C--N 1.391 2.371 0 O-C-N 126.154 2.158 . . . . 0.0 112.876 -178.283 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -141.03 131.6 27.12 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.791 0 O-C-N 125.899 1.999 . . . . 0.0 110.86 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 5.1 tttt -115.4 144.24 44.1 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 126.086 2.117 . . . . 0.0 112.521 -179.257 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.4 p -120.85 145.35 47.71 Favored 'General case' 0 N--CA 1.51 2.573 0 O-C-N 126.146 2.154 . . . . 0.0 111.354 179.647 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -63.9 -17.77 63.54 Favored 'General case' 0 N--CA 1.526 3.334 0 C-N-CA 126.321 1.848 . . . . 0.0 114.572 -179.925 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.64 -36.93 73.67 Favored 'General case' 0 C--N 1.406 3.06 0 C-N-CA 126.094 1.758 . . . . 0.0 113.222 178.857 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.48 51.33 0.5 Allowed Glycine 1 C--N 1.404 4.345 0 O-C-N 125.992 2.057 . . . . 0.0 114.156 178.822 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.8 pttp -143.38 133.33 24.12 Favored 'General case' 0 N--CA 1.519 2.991 0 O-C-N 126.035 1.667 . . . . 0.0 111.329 179.17 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.5 p -117.69 135.55 53.94 Favored 'General case' 0 N--CA 1.511 2.603 0 O-C-N 126.026 2.079 . . . . 0.0 111.085 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -146.97 139.35 19.14 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.206 0 O-C-N 125.413 1.696 . . . . 0.0 112.231 -179.575 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.8 t -127.05 145.9 50.56 Favored 'General case' 0 C--N 1.392 2.431 0 O-C-N 126.259 2.224 . . . . 0.0 111.847 178.75 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.77 135.89 54.69 Favored 'General case' 0 C--O 1.276 2.457 0 O-C-N 126.341 2.275 . . . . 0.0 111.183 179.549 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 13.4 mt-10 -126.42 142.74 51.42 Favored 'General case' 0 C--N 1.393 2.499 0 O-C-N 125.768 1.918 . . . . 0.0 112.178 -179.082 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.953 0 O-C-N 125.658 1.849 . . . . 0.0 111.779 -179.913 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.1 ppp? . . . . . 0 N--CA 1.507 2.383 0 CA-C-O 118.906 -0.569 . . . . 0.0 112.472 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.3 mt-30 -109.39 126.03 53.01 Favored 'General case' 0 C--O 1.277 2.523 0 O-C-N 126.275 2.235 . . . . 0.0 109.764 178.332 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.62 120.79 2.41 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.512 0 O-C-N 125.619 1.824 . . . . 0.0 109.465 -179.055 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -89.46 143.9 26.46 Favored 'General case' 0 C--N 1.39 2.36 0 O-C-N 126.255 2.222 . . . . 0.0 113.189 -177.449 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.58 131.65 16.24 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.858 0 O-C-N 125.957 2.036 . . . . 0.0 110.818 179.496 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.7 tttt -120.19 142.6 48.84 Favored 'General case' 0 C--N 1.393 2.463 0 O-C-N 126.043 2.089 . . . . 0.0 112.183 -179.57 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.5 p -87.49 -34.51 18.63 Favored 'General case' 0 N--CA 1.517 2.891 0 O-C-N 125.997 2.06 . . . . 0.0 112.462 -179.77 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 79.05 -18.86 0.48 Allowed 'General case' 1 N--CA 1.548 4.426 0 C-N-CA 128.915 2.886 . . . . 0.0 112.859 -178.865 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -73.5 -38.69 65.28 Favored 'General case' 0 C--N 1.408 3.121 0 C-N-CA 126.137 1.775 . . . . 0.0 112.998 178.523 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 150.7 41.67 0.03 OUTLIER Glycine 1 C--N 1.406 4.455 0 O-C-N 125.951 2.032 . . . . 0.0 114.906 179.062 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 79.3 mttt -144.42 142.18 30.14 Favored 'General case' 0 C--N 1.406 3.038 0 C-N-CA 126.141 1.776 . . . . 0.0 111.584 179.212 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.3 p -143.55 121.08 11.74 Favored 'General case' 0 C--N 1.399 2.756 0 C-N-CA 125.938 1.695 . . . . 0.0 109.1 178.688 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -154.74 139.51 9.76 Favored 'Isoleucine or valine' 0 N--CA 1.529 3.476 0 C-N-CA 126.331 1.853 . . . . 0.0 111.672 -178.302 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 13.9 p -83.33 142.58 30.96 Favored 'General case' 0 N--CA 1.512 2.667 0 O-C-N 125.905 2.003 . . . . 0.0 111.9 179.678 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -107.02 103.93 13.47 Favored 'General case' 0 C--O 1.281 2.723 0 O-C-N 125.934 2.021 . . . . 0.0 107.776 177.637 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -127.31 144.46 51.04 Favored 'General case' 0 C--N 1.394 2.537 0 CA-C-N 113.476 -1.693 . . . . 0.0 112.232 -177.152 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.8 m . . . . . 0 N--CA 1.519 3.001 0 O-C-N 125.532 1.77 . . . . 0.0 111.981 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.1 ttm . . . . . 0 C--O 1.271 2.2 0 N-CA-C 112.345 0.498 . . . . 0.0 112.345 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.2 mt-30 -133.34 128.94 36.74 Favored 'General case' 0 C--O 1.282 2.797 0 O-C-N 125.769 1.918 . . . . 0.0 109.514 178.706 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.285 0.3 OUTLIER -125.0 116.7 47.95 Favored 'Isoleucine or valine' 0 C--N 1.39 2.329 0 O-C-N 125.669 1.856 . . . . 0.0 109.884 -178.948 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -107.05 142.88 35.99 Favored 'General case' 0 C--N 1.39 2.338 0 O-C-N 126.219 2.199 . . . . 0.0 113.002 -178.079 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -137.48 132.01 44.84 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.76 0 O-C-N 125.964 2.04 . . . . 0.0 110.956 179.744 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.9 tttt -119.02 143.84 46.86 Favored 'General case' 0 C--N 1.392 2.416 0 O-C-N 126.075 2.11 . . . . 0.0 112.351 -179.448 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.0 p -119.46 145.13 46.55 Favored 'General case' 0 N--CA 1.511 2.588 0 O-C-N 126.149 2.155 . . . . 0.0 111.331 179.572 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.93 -19.75 65.78 Favored 'General case' 0 N--CA 1.523 3.207 0 C-N-CA 126.128 1.771 . . . . 0.0 114.223 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -72.07 -37.75 69.55 Favored 'General case' 0 C--N 1.406 3.033 0 C-N-CA 126.109 1.764 . . . . 0.0 113.165 178.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 121.89 52.96 0.22 Allowed Glycine 1 C--N 1.406 4.445 0 O-C-N 125.924 2.015 . . . . 0.0 113.893 178.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.38 142.09 41.73 Favored 'General case' 0 C--N 1.401 2.812 0 O-C-N 126.156 1.739 . . . . 0.0 111.715 179.283 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 6.6 p -137.55 128.51 27.38 Favored 'General case' 0 C--N 1.396 2.617 0 O-C-N 125.688 1.868 . . . . 0.0 110.27 179.34 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.66 139.23 15.79 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.316 0 O-C-N 125.46 1.725 . . . . 0.0 112.052 -179.073 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 t -122.53 146.6 47.26 Favored 'General case' 0 C--N 1.393 2.472 0 O-C-N 126.131 2.144 . . . . 0.0 111.975 178.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.52 136.05 54.79 Favored 'General case' 0 C--O 1.277 2.502 0 O-C-N 126.353 2.283 . . . . 0.0 111.145 179.38 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 -126.23 142.73 51.41 Favored 'General case' 0 C--N 1.394 2.524 0 O-C-N 125.624 1.827 . . . . 0.0 112.148 -179.121 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.928 0 O-C-N 125.745 1.903 . . . . 0.0 111.818 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.272 2.261 0 N-CA-C 112.403 0.52 . . . . 0.0 112.403 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 -133.33 128.89 36.68 Favored 'General case' 0 C--O 1.283 2.858 0 O-C-N 125.81 1.944 . . . . 0.0 109.441 178.793 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.285 0.3 OUTLIER -124.77 116.58 47.78 Favored 'Isoleucine or valine' 0 C--N 1.388 2.282 0 O-C-N 125.652 1.845 . . . . 0.0 110.003 -178.99 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -108.56 140.95 41.18 Favored 'General case' 0 C--N 1.39 2.326 0 O-C-N 126.11 2.131 . . . . 0.0 112.58 -178.272 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.4 m -142.03 131.7 23.72 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.785 0 O-C-N 125.951 2.032 . . . . 0.0 110.926 179.842 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.7 tttt -117.67 143.63 45.99 Favored 'General case' 0 C--N 1.393 2.46 0 O-C-N 126.127 2.142 . . . . 0.0 112.453 -179.333 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.9 p -117.34 145.1 44.25 Favored 'General case' 0 N--CA 1.511 2.611 0 O-C-N 126.105 2.128 . . . . 0.0 111.234 179.502 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.36 -18.53 65.41 Favored 'General case' 0 N--CA 1.524 3.227 0 C-N-CA 126.105 1.762 . . . . 0.0 114.432 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -72.96 -39.24 66.32 Favored 'General case' 0 C--N 1.407 3.096 0 C-N-CA 126.019 1.727 . . . . 0.0 113.028 178.92 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.55 55.2 0.19 Allowed Glycine 1 C--N 1.406 4.472 0 O-C-N 126.01 2.069 . . . . 0.0 113.594 178.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -138.2 143.05 40.02 Favored 'General case' 0 C--N 1.4 2.79 0 O-C-N 126.218 1.775 . . . . 0.0 111.818 179.563 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.3 p -137.62 127.86 26.18 Favored 'General case' 0 C--N 1.396 2.601 0 O-C-N 125.559 1.787 . . . . 0.0 110.051 179.05 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.3 139.57 17.6 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.293 0 O-C-N 125.475 1.735 . . . . 0.0 112.12 -178.786 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.9 t -127.0 145.18 50.8 Favored 'General case' 0 C--N 1.392 2.452 0 O-C-N 126.111 2.132 . . . . 0.0 111.963 178.686 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -120.02 136.77 54.44 Favored 'General case' 0 C--O 1.275 2.401 0 O-C-N 126.265 2.228 . . . . 0.0 111.281 179.562 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 17.5 mt-10 -125.61 142.45 51.5 Favored 'General case' 0 C--N 1.393 2.457 0 O-C-N 125.864 1.977 . . . . 0.0 112.032 -179.322 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.7 m . . . . . 0 N--CA 1.516 2.861 0 O-C-N 125.599 1.812 . . . . 0.0 111.803 -179.852 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.275 2.412 0 N-CA-C 112.243 0.46 . . . . 0.0 112.243 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.98 127.22 41.23 Favored 'General case' 0 C--N 1.396 2.611 0 O-C-N 125.768 1.918 . . . . 0.0 110.15 179.003 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -148.27 123.48 2.25 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.735 0 O-C-N 125.669 1.855 . . . . 0.0 109.995 -179.459 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.9 m-85 -86.83 144.34 27.06 Favored 'General case' 0 C--N 1.389 2.315 0 O-C-N 126.201 2.188 . . . . 0.0 112.777 -178.261 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -141.18 130.49 24.79 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.772 0 O-C-N 125.831 1.957 . . . . 0.0 111.227 179.713 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -132.53 143.35 49.68 Favored 'General case' 0 C--N 1.398 2.706 0 O-C-N 125.996 2.06 . . . . 0.0 111.895 -179.609 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.447 HG22 ' HB2' ' A' ' 11' ' ' LYS . 13.5 t -114.27 161.58 17.67 Favored 'General case' 0 N--CA 1.513 2.684 0 O-C-N 125.651 1.844 . . . . 0.0 112.354 179.41 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.6 -23.59 66.21 Favored 'General case' 0 N--CA 1.523 3.185 0 C-N-CA 126.532 1.933 . . . . 0.0 114.235 179.817 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -72.24 -38.6 68.89 Favored 'General case' 0 C--N 1.406 3.043 0 C-N-CA 126.098 1.759 . . . . 0.0 113.338 179.541 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 117.48 65.89 0.34 Allowed Glycine 1 C--N 1.403 4.295 0 O-C-N 126.059 2.099 . . . . 0.0 113.375 179.151 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.447 ' HB2' HG22 ' A' ' 7' ' ' THR . 53.3 mttt -136.74 144.21 43.69 Favored 'General case' 0 N--CA 1.511 2.601 0 O-C-N 126.359 1.858 . . . . 0.0 111.346 179.496 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.2 p -135.58 122.69 21.51 Favored 'General case' 0 C--N 1.397 2.668 0 O-C-N 125.494 1.746 . . . . 0.0 109.809 178.62 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -147.69 136.13 15.2 Favored 'Isoleucine or valine' 0 C--N 1.399 2.745 0 O-C-N 125.569 1.793 . . . . 0.0 111.77 -178.671 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 17.7 p -97.82 144.14 27.71 Favored 'General case' 0 N--CA 1.51 2.57 0 O-C-N 126.009 2.068 . . . . 0.0 111.827 179.862 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -103.89 102.07 11.87 Favored 'General case' 0 C--O 1.281 2.718 0 O-C-N 125.756 1.91 . . . . 0.0 107.303 177.44 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -125.01 143.12 51.07 Favored 'General case' 0 C--N 1.393 2.496 0 CA-C-N 113.55 -1.659 . . . . 0.0 112.37 -176.781 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.918 0 O-C-N 125.694 1.871 . . . . 0.0 111.805 -179.916 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.5 tpp . . . . . 0 C--O 1.272 2.259 0 N-CA-C 112.435 0.531 . . . . 0.0 112.435 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -132.08 129.96 40.63 Favored 'General case' 0 C--N 1.397 2.651 0 O-C-N 125.907 2.004 . . . . 0.0 110.095 178.577 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.64 125.52 4.63 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.683 0 O-C-N 125.654 1.846 . . . . 0.0 110.426 -179.164 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 17.8 m-85 -99.35 144.35 28.56 Favored 'General case' 0 C--N 1.391 2.396 0 O-C-N 126.223 2.202 . . . . 0.0 112.565 -178.266 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -139.19 130.64 34.81 Favored 'Isoleucine or valine' 0 N--CA 1.52 3.073 0 O-C-N 125.715 1.884 . . . . 0.0 108.964 179.662 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -129.52 143.97 51.06 Favored 'General case' 0 C--N 1.397 2.635 0 O-C-N 125.788 1.93 . . . . 0.0 112.299 -179.378 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.1 p -126.38 145.17 50.56 Favored 'General case' 0 N--CA 1.51 2.568 0 O-C-N 126.047 2.092 . . . . 0.0 111.014 179.399 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.25 -18.44 37.19 Favored 'General case' 0 N--CA 1.53 3.548 0 C-N-CA 126.497 1.919 . . . . 0.0 114.927 -179.514 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.78 -40.15 63.65 Favored 'General case' 0 C--N 1.405 2.998 0 C-N-CA 125.923 1.689 . . . . 0.0 113.026 179.024 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.67 56.88 0.19 Allowed Glycine 1 C--N 1.405 4.388 0 O-C-N 126.003 2.064 . . . . 0.0 113.143 179.276 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.05 144.75 45.39 Favored 'General case' 0 C--N 1.4 2.761 0 O-C-N 126.329 1.841 . . . . 0.0 111.945 -179.735 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -139.48 126.09 20.55 Favored 'General case' 0 C--N 1.396 2.622 0 O-C-N 125.601 1.813 . . . . 0.0 109.585 178.597 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -133.94 126.66 50.77 Favored 'Isoleucine or valine' 0 C--N 1.4 2.803 0 O-C-N 125.433 1.708 . . . . 0.0 110.591 -178.328 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.9 p -116.64 146.14 42.92 Favored 'General case' 0 N--CA 1.508 2.461 0 O-C-N 126.552 2.407 . . . . 0.0 112.214 179.726 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.56 109.5 21.49 Favored 'General case' 0 C--N 1.399 2.753 0 O-C-N 125.929 2.018 . . . . 0.0 107.273 177.313 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 16.6 mt-10 -129.64 142.85 50.65 Favored 'General case' 0 C--N 1.396 2.593 0 O-C-N 125.284 1.615 . . . . 0.0 112.295 -176.916 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.5 m . . . . . 0 N--CA 1.517 2.916 0 O-C-N 125.727 1.892 . . . . 0.0 111.763 -179.933 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.9 ptp . . . . . 0 N--CA 1.508 2.431 0 N-CA-C 112.345 0.498 . . . . 0.0 112.345 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 22.5 mt-30 -124.95 129.47 50.42 Favored 'General case' 0 C--O 1.277 2.503 0 O-C-N 126.233 2.208 . . . . 0.0 110.285 178.376 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -144.17 121.74 5.75 Favored 'Isoleucine or valine' 0 N--CA 1.507 2.376 0 O-C-N 125.75 1.906 . . . . 0.0 109.414 -179.209 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -100.24 142.15 32.1 Favored 'General case' 0 C--N 1.392 2.431 0 O-C-N 126.171 2.17 . . . . 0.0 113.111 -177.613 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.569 HG23 HG23 ' A' ' 13' ' ' ILE . 1.5 m -145.54 127.67 9.08 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.651 0 O-C-N 126.054 2.097 . . . . 0.0 110.043 179.61 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -109.39 144.36 37.69 Favored 'General case' 0 C--N 1.394 2.543 0 O-C-N 125.979 2.049 . . . . 0.0 112.872 -178.522 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.5 p -112.54 146.06 39.19 Favored 'General case' 0 N--CA 1.511 2.579 0 O-C-N 126.081 2.113 . . . . 0.0 111.449 179.429 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -60.87 -18.76 58.04 Favored 'General case' 0 N--CA 1.529 3.505 0 C-N-CA 126.427 1.891 . . . . 0.0 114.571 -179.84 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -71.63 -37.35 70.88 Favored 'General case' 0 C--N 1.405 2.995 0 C-N-CA 126.139 1.776 . . . . 0.0 113.184 179.042 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 112.87 51.78 0.52 Allowed Glycine 1 C--N 1.404 4.348 0 O-C-N 125.969 2.043 . . . . 0.0 113.995 178.919 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -143.68 133.7 24.16 Favored 'General case' 0 N--CA 1.519 2.989 0 O-C-N 126.061 1.683 . . . . 0.0 111.309 179.178 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 9.1 p -101.75 134.87 44.23 Favored 'General case' 0 N--CA 1.511 2.603 0 O-C-N 125.853 1.971 . . . . 0.0 111.16 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.569 HG23 HG23 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -135.68 131.22 50.51 Favored 'Isoleucine or valine' 0 C--N 1.399 2.748 0 O-C-N 125.655 1.847 . . . . 0.0 110.673 -178.83 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.2 t -136.53 148.82 47.8 Favored 'General case' 0 N--CA 1.513 2.714 0 O-C-N 126.343 2.277 . . . . 0.0 111.858 179.121 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -100.06 129.79 46.14 Favored 'General case' 0 C--N 1.392 2.444 0 O-C-N 126.149 2.156 . . . . 0.0 110.388 178.778 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 20.9 mt-10 -134.98 142.39 46.46 Favored 'General case' 0 C--N 1.398 2.698 0 O-C-N 125.437 1.711 . . . . 0.0 111.983 -178.826 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.902 0 O-C-N 125.621 1.825 . . . . 0.0 111.747 -179.877 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 ttm . . . . . 0 C--O 1.273 2.325 0 N-CA-C 112.241 0.46 . . . . 0.0 112.241 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 33.5 mt-30 -131.79 128.49 38.9 Favored 'General case' 0 C--N 1.396 2.603 0 O-C-N 125.924 2.015 . . . . 0.0 109.925 178.556 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.51 120.34 2.38 Favored 'Isoleucine or valine' 0 N--CA 1.51 2.547 0 O-C-N 125.709 1.881 . . . . 0.0 109.314 -179.258 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -103.55 143.94 32.07 Favored 'General case' 0 C--N 1.391 2.394 0 O-C-N 126.229 2.206 . . . . 0.0 113.018 -177.531 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -139.19 130.34 34.08 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.752 0 O-C-N 125.943 2.027 . . . . 0.0 110.66 179.443 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -123.84 143.73 50.16 Favored 'General case' 0 C--N 1.394 2.518 0 O-C-N 126.032 2.083 . . . . 0.0 112.504 -179.102 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.0 p -118.82 146.3 44.95 Favored 'General case' 0 N--CA 1.512 2.636 0 O-C-N 126.096 2.122 . . . . 0.0 111.041 179.146 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -60.85 -19.2 59.57 Favored 'General case' 0 N--CA 1.529 3.475 0 C-N-CA 126.333 1.853 . . . . 0.0 114.513 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -73.64 -38.47 65.0 Favored 'General case' 0 C--N 1.405 2.979 0 C-N-CA 126.092 1.757 . . . . 0.0 113.166 178.93 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 121.77 60.87 0.22 Allowed Glycine 1 C--N 1.406 4.463 0 O-C-N 125.916 2.01 . . . . 0.0 113.711 179.059 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 29.7 mttm -137.07 143.42 42.61 Favored 'General case' 0 C--N 1.398 2.691 0 O-C-N 126.21 1.771 . . . . 0.0 111.733 179.307 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.5 p -138.13 126.58 23.33 Favored 'General case' 0 C--N 1.396 2.599 0 O-C-N 125.613 1.821 . . . . 0.0 110.009 178.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -147.06 139.3 18.98 Favored 'Isoleucine or valine' 0 C--N 1.401 2.814 0 O-C-N 125.431 1.707 . . . . 0.0 112.471 -178.632 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 8.8 t -131.95 148.36 52.52 Favored 'General case' 0 N--CA 1.511 2.598 0 O-C-N 126.092 2.12 . . . . 0.0 111.962 179.256 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -107.26 130.89 54.69 Favored 'General case' 0 C--O 1.277 2.502 0 O-C-N 126.229 2.205 . . . . 0.0 110.634 178.87 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 13.7 mt-10 -134.54 142.05 46.88 Favored 'General case' 0 C--N 1.397 2.668 0 O-C-N 125.594 1.809 . . . . 0.0 111.907 -178.929 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.954 0 O-C-N 125.719 1.887 . . . . 0.0 111.803 -179.953 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.274 2.358 0 N-CA-C 112.307 0.484 . . . . 0.0 112.307 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 17.4 mt-30 -128.17 129.24 46.2 Favored 'General case' 0 C--N 1.396 2.623 0 O-C-N 125.843 1.964 . . . . 0.0 110.272 178.704 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.428 HD12 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.61 119.56 1.64 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.544 0 O-C-N 125.663 1.852 . . . . 0.0 109.016 -179.52 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -90.41 144.6 25.66 Favored 'General case' 0 C--N 1.39 2.354 0 O-C-N 126.121 2.138 . . . . 0.0 113.328 -177.339 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -143.49 131.16 18.37 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.872 0 O-C-N 125.964 2.04 . . . . 0.0 110.718 179.442 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.7 tttt -119.05 144.29 46.64 Favored 'General case' 0 C--N 1.393 2.496 0 O-C-N 126.022 2.076 . . . . 0.0 112.545 -179.28 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.8 p -112.0 144.5 41.25 Favored 'General case' 0 N--CA 1.51 2.55 0 O-C-N 126.021 2.076 . . . . 0.0 111.319 179.357 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.46 -16.28 64.0 Favored 'General case' 0 N--CA 1.525 3.297 0 C-N-CA 126.155 1.782 . . . . 0.0 114.441 -179.659 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -69.8 -36.72 75.9 Favored 'General case' 0 N--CA 1.521 3.1 0 C-N-CA 126.135 1.774 . . . . 0.0 113.363 178.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.97 50.76 0.5 Allowed Glycine 1 C--N 1.404 4.309 0 O-C-N 125.989 2.056 . . . . 0.0 114.036 178.945 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.9 pttt -143.75 133.84 24.26 Favored 'General case' 0 N--CA 1.519 3.013 0 O-C-N 126.09 1.7 . . . . 0.0 111.232 179.259 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.1 p -115.8 132.17 56.72 Favored 'General case' 0 N--CA 1.509 2.485 0 O-C-N 125.845 1.965 . . . . 0.0 111.096 -179.891 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.56 138.22 13.88 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.23 0 O-C-N 125.615 1.822 . . . . 0.0 111.559 -179.481 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.5 p -85.78 142.27 29.07 Favored 'General case' 0 C--N 1.395 2.563 0 O-C-N 125.983 2.052 . . . . 0.0 111.911 179.519 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.428 ' HB3' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -111.32 107.21 16.41 Favored 'General case' 0 C--O 1.282 2.773 0 O-C-N 125.833 1.958 . . . . 0.0 107.372 177.438 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -127.03 143.12 51.37 Favored 'General case' 0 C--N 1.395 2.561 0 O-C-N 125.246 1.591 . . . . 0.0 112.339 -176.832 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.923 0 O-C-N 125.773 1.921 . . . . 0.0 111.811 -179.977 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.508 2.438 0 N-CA-C 112.756 0.65 . . . . 0.0 112.756 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 6.9 mt-30 -131.16 129.75 42.15 Favored 'General case' 0 C--O 1.282 2.782 0 O-C-N 126.184 2.178 . . . . 0.0 109.705 178.611 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.282 0.3 OUTLIER -125.62 117.54 49.64 Favored 'Isoleucine or valine' 0 C--N 1.39 2.366 0 O-C-N 125.676 1.86 . . . . 0.0 109.827 -179.073 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -107.2 142.54 36.77 Favored 'General case' 0 C--N 1.39 2.327 0 O-C-N 126.268 2.23 . . . . 0.0 112.813 -178.247 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -134.16 131.7 55.46 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.7 0 O-C-N 125.911 2.007 . . . . 0.0 110.957 179.711 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.5 tttt -119.01 143.49 47.04 Favored 'General case' 0 C--N 1.393 2.465 0 O-C-N 126.102 2.126 . . . . 0.0 112.35 -179.409 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.7 p -121.83 145.3 48.2 Favored 'General case' 0 N--CA 1.51 2.546 0 O-C-N 126.012 2.07 . . . . 0.0 111.344 179.647 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -67.4 -19.29 65.38 Favored 'General case' 0 N--CA 1.523 3.178 0 C-N-CA 126.124 1.769 . . . . 0.0 114.277 -179.904 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -72.6 -39.15 67.54 Favored 'General case' 0 C--N 1.408 3.111 0 C-N-CA 125.971 1.708 . . . . 0.0 113.083 179.154 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.01 55.03 0.19 Allowed Glycine 1 C--N 1.405 4.4 0 O-C-N 126.043 2.089 . . . . 0.0 113.665 179.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -138.84 142.83 38.65 Favored 'General case' 0 C--N 1.4 2.772 0 O-C-N 126.185 1.756 . . . . 0.0 111.707 179.583 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.2 p -137.64 127.25 25.18 Favored 'General case' 0 C--N 1.397 2.636 0 O-C-N 125.623 1.827 . . . . 0.0 109.951 179.05 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.04 139.24 17.69 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.207 0 O-C-N 125.358 1.661 . . . . 0.0 112.207 -178.682 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.0 t -124.03 146.11 48.77 Favored 'General case' 0 N--CA 1.508 2.433 0 O-C-N 126.19 2.181 . . . . 0.0 111.822 178.726 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -120.29 134.19 55.31 Favored 'General case' 0 C--O 1.275 2.423 0 O-C-N 126.24 2.213 . . . . 0.0 111.322 179.607 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 19.2 mt-10 -130.13 142.68 50.57 Favored 'General case' 0 C--N 1.396 2.606 0 O-C-N 125.785 1.928 . . . . 0.0 111.986 -179.148 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.5 m . . . . . 0 N--CA 1.517 2.921 0 O-C-N 125.656 1.847 . . . . 0.0 111.782 -179.944 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.274 2.381 0 N-CA-C 112.204 0.446 . . . . 0.0 112.204 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 -129.04 128.58 43.9 Favored 'General case' 0 C--N 1.395 2.545 0 O-C-N 125.848 1.968 . . . . 0.0 110.026 178.641 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.29 121.86 3.11 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.512 0 O-C-N 125.694 1.871 . . . . 0.0 109.62 -179.201 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -101.02 142.92 31.8 Favored 'General case' 0 C--N 1.389 2.323 0 O-C-N 126.11 2.131 . . . . 0.0 112.92 -177.835 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -132.99 128.15 56.12 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.651 0 O-C-N 125.956 2.035 . . . . 0.0 110.595 179.53 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 9.1 tttt -129.19 143.01 50.7 Favored 'General case' 0 C--N 1.394 2.532 0 O-C-N 126.077 2.11 . . . . 0.0 112.034 -179.142 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.476 HG22 ' HB2' ' A' ' 11' ' ' LYS . 12.0 t -123.83 156.95 35.23 Favored 'General case' 0 N--CA 1.511 2.604 0 O-C-N 125.884 1.99 . . . . 0.0 111.968 178.944 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.16 -18.9 65.64 Favored 'General case' 0 N--CA 1.523 3.203 0 C-N-CA 126.402 1.881 . . . . 0.0 114.31 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -71.82 -37.8 70.28 Favored 'General case' 0 C--N 1.406 3.034 0 C-N-CA 126.085 1.754 . . . . 0.0 113.163 179.049 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 119.77 64.93 0.28 Allowed Glycine 1 C--N 1.405 4.362 0 O-C-N 126.004 2.065 . . . . 0.0 113.324 179.111 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.476 ' HB2' HG22 ' A' ' 7' ' ' THR . 63.6 mttt -136.19 142.5 44.12 Favored 'General case' 0 C--N 1.397 2.654 0 O-C-N 126.338 1.846 . . . . 0.0 111.676 179.569 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -143.17 112.62 6.83 Favored 'General case' 0 C--N 1.4 2.786 0 O-C-N 125.482 1.739 . . . . 0.0 109.175 178.409 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.68 139.0 15.59 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.264 0 C-N-CA 125.919 1.688 . . . . 0.0 112.119 -178.187 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.7 t -118.02 144.55 45.47 Favored 'General case' 0 C--N 1.392 2.453 0 O-C-N 126.221 2.201 . . . . 0.0 111.658 178.745 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.91 129.27 55.92 Favored 'General case' 0 C--O 1.277 2.543 0 O-C-N 126.531 2.394 . . . . 0.0 110.129 178.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 16.4 mt-10 -127.57 142.6 51.33 Favored 'General case' 0 C--N 1.392 2.453 0 O-C-N 125.698 1.874 . . . . 0.0 112.229 -178.346 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.9 0 O-C-N 125.643 1.839 . . . . 0.0 111.859 -179.925 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.505 2.3 0 CA-C-O 119.0 -0.524 . . . . 0.0 112.27 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -131.98 141.07 49.17 Favored 'General case' 0 C--N 1.396 2.595 0 O-C-N 126.149 2.155 . . . . 0.0 111.582 179.705 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.403 HG12 ' HB3' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -137.2 124.4 30.42 Favored 'Isoleucine or valine' 0 C--N 1.39 2.368 0 O-C-N 125.838 1.961 . . . . 0.0 109.949 179.173 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -96.3 144.93 26.03 Favored 'General case' 0 C--N 1.39 2.361 0 O-C-N 126.052 2.095 . . . . 0.0 113.017 -177.9 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -140.07 133.29 34.97 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.905 0 O-C-N 125.809 1.943 . . . . 0.0 111.246 179.745 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 9.0 tttt -125.05 143.63 50.81 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 126.104 2.128 . . . . 0.0 112.34 -179.543 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.3 p -107.44 145.77 32.58 Favored 'General case' 0 N--CA 1.513 2.68 0 O-C-N 125.841 1.963 . . . . 0.0 111.742 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.6 mm? -67.02 -21.13 65.95 Favored 'General case' 0 N--CA 1.52 3.063 0 C-N-CA 126.471 1.908 . . . . 0.0 114.411 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.64 -38.07 67.83 Favored 'General case' 0 C--N 1.406 3.057 0 C-N-CA 125.954 1.701 . . . . 0.0 113.382 179.668 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.33 52.55 0.22 Allowed Glycine 1 C--N 1.403 4.277 0 O-C-N 125.975 2.047 . . . . 0.0 113.863 179.184 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.38 143.25 43.91 Favored 'General case' 0 C--N 1.399 2.724 0 O-C-N 126.217 1.775 . . . . 0.0 111.457 179.372 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.4 p -130.27 127.94 40.55 Favored 'General case' 0 C--N 1.395 2.57 0 O-C-N 125.601 1.813 . . . . 0.0 110.699 179.654 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.79 135.68 8.49 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.186 0 C-N-CA 126.473 1.909 . . . . 0.0 111.154 -179.344 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.7 p -85.8 142.76 28.71 Favored 'General case' 0 N--CA 1.51 2.531 0 O-C-N 125.962 2.039 . . . . 0.0 112.074 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.403 ' HB3' HG12 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -107.68 110.11 21.88 Favored 'General case' 0 C--N 1.397 2.635 0 O-C-N 125.958 2.036 . . . . 0.0 106.933 177.06 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -129.58 142.86 50.66 Favored 'General case' 0 C--N 1.396 2.588 0 O-C-N 125.26 1.6 . . . . 0.0 112.408 -176.828 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.924 0 O-C-N 125.667 1.855 . . . . 0.0 111.872 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.2 ttm . . . . . 0 C--O 1.274 2.365 0 N-CA-C 112.153 0.427 . . . . 0.0 112.153 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.0 mt-30 -128.99 129.03 44.86 Favored 'General case' 0 C--N 1.394 2.535 0 O-C-N 125.926 2.016 . . . . 0.0 110.292 178.512 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.32 119.93 1.81 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.54 0 O-C-N 125.623 1.827 . . . . 0.0 109.153 -179.441 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -91.48 144.34 25.66 Favored 'General case' 0 C--N 1.39 2.339 0 O-C-N 126.08 2.112 . . . . 0.0 113.127 -177.389 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -143.87 131.35 17.67 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.87 0 O-C-N 125.914 2.008 . . . . 0.0 110.77 179.447 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.2 tttt -118.65 144.39 46.2 Favored 'General case' 0 C--N 1.393 2.495 0 O-C-N 126.038 2.086 . . . . 0.0 112.477 -179.306 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.4 p -112.45 144.67 41.51 Favored 'General case' 0 N--CA 1.512 2.627 0 O-C-N 126.118 2.136 . . . . 0.0 111.291 179.493 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.0 -17.04 64.42 Favored 'General case' 0 N--CA 1.524 3.275 0 C-N-CA 126.22 1.808 . . . . 0.0 114.417 -179.766 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.49 -36.84 76.89 Favored 'General case' 0 C--N 1.407 3.095 0 C-N-CA 126.207 1.803 . . . . 0.0 113.322 178.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.55 51.28 0.5 Allowed Glycine 1 C--N 1.404 4.313 0 O-C-N 125.966 2.041 . . . . 0.0 113.997 178.953 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.3 pttp -143.77 133.29 23.49 Favored 'General case' 0 N--CA 1.518 2.965 0 O-C-N 126.108 1.711 . . . . 0.0 111.177 179.281 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -115.96 131.9 56.8 Favored 'General case' 0 C--N 1.394 2.512 0 O-C-N 125.902 2.001 . . . . 0.0 111.043 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.38 138.36 14.22 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.244 0 O-C-N 125.602 1.814 . . . . 0.0 111.623 -179.369 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 16.3 p -85.88 142.19 29.05 Favored 'General case' 0 C--N 1.395 2.554 0 O-C-N 125.92 2.013 . . . . 0.0 111.786 179.563 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.46 107.68 16.97 Favored 'General case' 0 C--O 1.281 2.741 0 O-C-N 125.929 2.018 . . . . 0.0 107.354 177.47 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -127.07 143.26 51.32 Favored 'General case' 0 C--N 1.394 2.534 0 O-C-N 125.319 1.637 . . . . 0.0 112.415 -176.815 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.396 2.614 0 O-C-N 125.852 1.97 . . . . 0.0 110.087 -179.981 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 6.6 ptm . . . . . 0 N--CA 1.508 2.439 0 N-CA-C 112.34 0.496 . . . . 0.0 112.34 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -122.37 128.42 50.96 Favored 'General case' 0 C--N 1.394 2.502 0 O-C-N 126.217 2.198 . . . . 0.0 110.169 178.842 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.593 HD11 HD22 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.37 122.88 2.57 Favored 'Isoleucine or valine' 0 N--CA 1.511 2.591 0 O-C-N 125.741 1.9 . . . . 0.0 109.88 -179.619 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -87.69 144.0 26.88 Favored 'General case' 0 C--N 1.39 2.334 0 O-C-N 126.3 2.25 . . . . 0.0 112.461 -178.228 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -139.78 132.34 35.01 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.877 0 O-C-N 125.723 1.89 . . . . 0.0 111.243 179.752 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.9 tttt -126.76 144.4 50.96 Favored 'General case' 0 C--N 1.395 2.56 0 O-C-N 126.051 2.094 . . . . 0.0 112.273 -179.503 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.0 p -119.21 145.73 45.79 Favored 'General case' 0 N--CA 1.513 2.699 0 O-C-N 126.037 2.085 . . . . 0.0 111.347 179.456 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.94 -19.54 65.9 Favored 'General case' 0 N--CA 1.525 3.292 0 C-N-CA 126.184 1.794 . . . . 0.0 114.436 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.86 -39.32 69.75 Favored 'General case' 0 C--N 1.407 3.106 0 C-N-CA 126.0 1.72 . . . . 0.0 113.157 179.125 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.14 55.06 0.18 Allowed Glycine 1 C--N 1.404 4.347 0 O-C-N 125.997 2.061 . . . . 0.0 113.611 179.024 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -137.97 143.17 40.57 Favored 'General case' 0 C--N 1.4 2.781 0 O-C-N 126.176 1.75 . . . . 0.0 111.699 179.648 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -137.17 128.66 28.41 Favored 'General case' 0 C--N 1.395 2.583 0 O-C-N 125.633 1.833 . . . . 0.0 110.047 179.017 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -147.82 137.64 16.54 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.243 0 O-C-N 125.412 1.695 . . . . 0.0 112.045 -178.687 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.1 p -99.55 143.38 29.86 Favored 'General case' 0 N--CA 1.51 2.55 0 O-C-N 126.168 2.168 . . . . 0.0 111.454 179.241 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.593 HD22 HD11 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -102.4 101.15 11.35 Favored 'General case' 0 C--O 1.28 2.698 0 O-C-N 125.788 1.93 . . . . 0.0 107.746 177.751 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 14.4 mt-10 -124.69 144.04 50.43 Favored 'General case' 0 C--N 1.393 2.476 0 CA-C-N 113.534 -1.666 . . . . 0.0 112.369 -176.937 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.396 2.63 0 O-C-N 125.715 1.884 . . . . 0.0 110.184 -179.96 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 ttm . . . . . 0 C--O 1.273 2.336 0 N-CA-C 112.234 0.457 . . . . 0.0 112.234 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -130.36 128.35 41.26 Favored 'General case' 0 C--N 1.396 2.593 0 O-C-N 125.877 1.986 . . . . 0.0 109.794 178.505 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.23 120.15 1.89 Allowed 'Isoleucine or valine' 0 N--CA 1.509 2.483 0 O-C-N 125.973 2.045 . . . . 0.0 108.919 -179.743 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 -86.87 139.86 30.24 Favored 'General case' 0 C--N 1.39 2.329 0 O-C-N 126.011 2.069 . . . . 0.0 113.062 -177.387 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.3 p -136.32 123.2 32.09 Favored 'Isoleucine or valine' 0 C--N 1.4 2.762 0 O-C-N 126.006 2.066 . . . . 0.0 108.853 179.65 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -115.47 143.99 44.5 Favored 'General case' 0 C--N 1.391 2.398 0 O-C-N 126.199 2.187 . . . . 0.0 112.374 -179.376 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.5 p -114.93 144.63 43.26 Favored 'General case' 0 N--CA 1.51 2.563 0 O-C-N 126.062 2.101 . . . . 0.0 111.412 179.562 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.05 -16.89 64.31 Favored 'General case' 0 N--CA 1.524 3.267 0 C-N-CA 126.264 1.826 . . . . 0.0 114.458 -179.668 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.59 -36.89 76.66 Favored 'General case' 0 C--N 1.407 3.07 0 C-N-CA 126.173 1.789 . . . . 0.0 113.347 179.046 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.99 51.02 0.49 Allowed Glycine 1 C--N 1.403 4.261 0 O-C-N 126.062 2.101 . . . . 0.0 114.077 178.94 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.8 pttt -143.67 132.69 22.88 Favored 'General case' 0 N--CA 1.519 2.998 0 C-N-CA 125.941 1.696 . . . . 0.0 111.041 179.288 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -116.4 133.91 55.47 Favored 'General case' 0 N--CA 1.509 2.503 0 O-C-N 125.857 1.973 . . . . 0.0 111.22 -179.867 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -149.82 136.59 12.84 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.253 0 O-C-N 125.681 1.863 . . . . 0.0 111.522 -179.528 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 18.6 p -88.7 142.71 27.45 Favored 'General case' 0 N--CA 1.511 2.604 0 O-C-N 125.999 2.062 . . . . 0.0 111.577 179.683 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -109.79 104.1 13.01 Favored 'General case' 0 C--O 1.283 2.828 0 O-C-N 125.773 1.921 . . . . 0.0 107.353 177.347 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -125.24 143.23 51.05 Favored 'General case' 0 C--N 1.394 2.513 0 CA-C-N 113.597 -1.638 . . . . 0.0 112.327 -176.797 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.397 2.644 0 O-C-N 125.752 1.907 . . . . 0.0 110.14 179.927 . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 ttm . . . . . 0 C--O 1.274 2.376 0 N-CA-C 112.151 0.426 . . . . 0.0 112.151 . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -129.97 129.01 43.24 Favored 'General case' 0 C--N 1.395 2.573 0 O-C-N 125.92 2.013 . . . . 0.0 110.258 178.625 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -148.68 119.13 1.24 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.563 0 C-N-CA 126.476 1.91 . . . . 0.0 108.946 -179.691 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -88.12 143.42 27.08 Favored 'General case' 0 C--N 1.389 2.309 0 O-C-N 126.102 2.126 . . . . 0.0 113.571 -177.05 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.82 127.27 10.21 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.68 0 O-C-N 126.111 2.132 . . . . 0.0 109.859 179.094 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.617 ' HG2' HG22 ' A' ' 12' ' ' THR . 63.5 mttt -122.16 143.18 49.72 Favored 'General case' 0 C--N 1.391 2.412 0 O-C-N 125.894 1.996 . . . . 0.0 112.627 -178.622 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.5 p -89.71 -29.43 18.74 Favored 'General case' 0 N--CA 1.513 2.719 0 O-C-N 125.837 1.961 . . . . 0.0 112.236 179.26 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 75.78 -9.34 1.45 Allowed 'General case' 1 N--CA 1.547 4.418 0 C-N-CA 128.734 2.814 . . . . 0.0 113.134 -179.804 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.72 -36.96 67.91 Favored 'General case' 0 C--N 1.407 3.067 0 C-N-CA 126.191 1.797 . . . . 0.0 113.058 178.4 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 168.68 -51.0 0.22 Allowed Glycine 1 C--N 1.405 4.415 0 O-C-N 125.891 1.994 . . . . 0.0 114.107 179.486 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.65 145.75 42.97 Favored 'General case' 0 N--CA 1.521 3.104 0 C-N-CA 126.179 1.792 . . . . 0.0 113.648 -178.899 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.617 HG22 ' HG2' ' A' ' 6' ' ' LYS . 8.2 p -136.65 132.8 35.49 Favored 'General case' 0 C--N 1.397 2.652 0 O-C-N 125.896 1.998 . . . . 0.0 110.428 179.207 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -148.85 139.86 17.13 Favored 'Isoleucine or valine' 0 N--CA 1.527 3.422 0 O-C-N 125.252 1.595 . . . . 0.0 112.445 -178.997 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 p -87.26 143.19 27.39 Favored 'General case' 0 C--N 1.396 2.62 0 O-C-N 126.131 2.144 . . . . 0.0 111.564 179.07 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -108.29 106.78 17.1 Favored 'General case' 0 C--O 1.28 2.695 0 O-C-N 125.777 1.923 . . . . 0.0 107.512 177.287 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -125.97 143.5 51.07 Favored 'General case' 0 C--N 1.395 2.545 0 O-C-N 125.314 1.634 . . . . 0.0 112.403 -176.781 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.397 2.639 0 O-C-N 125.71 1.881 . . . . 0.0 110.137 179.981 . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.3 ttm . . . . . 0 C--O 1.271 2.219 0 N-CA-C 112.321 0.489 . . . . 0.0 112.321 . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -133.88 129.02 35.79 Favored 'General case' 0 C--O 1.282 2.784 0 O-C-N 125.836 1.96 . . . . 0.0 109.229 178.701 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.287 0.3 OUTLIER -122.99 116.26 48.19 Favored 'Isoleucine or valine' 0 C--N 1.388 2.265 0 O-C-N 125.738 1.899 . . . . 0.0 110.145 -178.856 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -99.92 138.62 36.74 Favored 'General case' 0 C--N 1.391 2.373 0 O-C-N 126.113 2.133 . . . . 0.0 112.622 -178.127 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 8.6 p -134.4 124.52 45.39 Favored 'Isoleucine or valine' 0 C--N 1.399 2.723 0 O-C-N 126.02 2.075 . . . . 0.0 109.24 179.916 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.8 tttt -113.43 143.41 44.53 Favored 'General case' 0 C--N 1.391 2.376 0 O-C-N 126.374 2.296 . . . . 0.0 112.199 -179.687 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.7 p -118.79 145.56 45.51 Favored 'General case' 0 N--CA 1.511 2.592 0 O-C-N 125.967 2.042 . . . . 0.0 111.366 179.709 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.34 -17.47 64.78 Favored 'General case' 0 N--CA 1.523 3.198 0 C-N-CA 126.19 1.796 . . . . 0.0 114.291 179.873 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.91 -39.08 69.76 Favored 'General case' 0 C--N 1.407 3.096 0 C-N-CA 126.157 1.783 . . . . 0.0 113.178 179.126 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.95 57.58 0.2 Allowed Glycine 1 C--N 1.404 4.34 0 O-C-N 125.92 2.013 . . . . 0.0 113.45 179.101 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 32.0 mttm -136.16 143.41 44.45 Favored 'General case' 0 C--N 1.397 2.637 0 O-C-N 126.32 1.835 . . . . 0.0 111.812 179.456 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -140.49 116.16 10.21 Favored 'General case' 0 C--N 1.398 2.705 0 O-C-N 125.502 1.751 . . . . 0.0 109.287 178.548 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.78 138.09 13.52 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.266 0 C-N-CA 126.223 1.809 . . . . 0.0 111.554 -178.321 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.0 t -115.62 146.59 41.66 Favored 'General case' 0 C--N 1.392 2.414 0 O-C-N 126.104 2.127 . . . . 0.0 112.383 179.18 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.3 134.0 55.52 Favored 'General case' 0 C--O 1.276 2.458 0 O-C-N 126.445 2.341 . . . . 0.0 110.718 179.212 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 14.9 mt-10 -129.38 142.34 50.83 Favored 'General case' 0 C--N 1.394 2.528 0 O-C-N 125.639 1.837 . . . . 0.0 112.076 -178.978 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.945 0 O-C-N 125.738 1.899 . . . . 0.0 111.865 -179.96 . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.2 ttm . . . . . 0 C--O 1.273 2.326 0 N-CA-C 112.207 0.447 . . . . 0.0 112.207 . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -129.74 128.45 42.47 Favored 'General case' 0 C--N 1.396 2.605 0 O-C-N 125.953 2.033 . . . . 0.0 110.134 178.716 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.401 HD12 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.7 119.3 1.57 Allowed 'Isoleucine or valine' 0 N--CA 1.511 2.608 0 O-C-N 125.671 1.857 . . . . 0.0 109.063 -179.41 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.3 m-85 -89.36 143.13 27.06 Favored 'General case' 0 C--N 1.39 2.327 0 O-C-N 126.09 2.119 . . . . 0.0 113.052 -177.367 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 8.7 p -133.64 123.49 45.87 Favored 'Isoleucine or valine' 0 C--N 1.399 2.722 0 O-C-N 126.005 2.066 . . . . 0.0 109.17 179.537 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 3.8 tttp -117.56 143.93 45.62 Favored 'General case' 0 C--N 1.391 2.376 0 O-C-N 126.313 2.258 . . . . 0.0 112.404 -179.388 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.1 p -114.21 144.73 42.72 Favored 'General case' 0 C--N 1.395 2.565 0 O-C-N 125.939 2.024 . . . . 0.0 111.425 179.603 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -20.06 64.21 Favored 'General case' 0 N--CA 1.522 3.155 0 C-N-CA 126.109 1.764 . . . . 0.0 114.193 -179.915 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.99 -37.35 72.7 Favored 'General case' 0 C--N 1.406 3.06 0 C-N-CA 126.147 1.779 . . . . 0.0 113.372 179.25 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.2 52.11 0.22 Allowed Glycine 1 C--N 1.404 4.34 0 O-C-N 125.986 2.054 . . . . 0.0 113.952 178.997 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.97 142.57 42.6 Favored 'General case' 0 C--N 1.401 2.808 0 O-C-N 126.13 1.723 . . . . 0.0 111.597 179.236 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -134.84 128.01 31.88 Favored 'General case' 0 C--N 1.395 2.558 0 O-C-N 125.58 1.8 . . . . 0.0 110.531 179.415 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.78 137.77 11.82 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.313 0 C-N-CA 126.352 1.861 . . . . 0.0 111.397 -179.164 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 16.4 p -85.52 142.67 29.01 Favored 'General case' 0 C--N 1.396 2.602 0 O-C-N 125.938 2.024 . . . . 0.0 111.899 179.721 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.401 ' HB3' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -113.75 107.16 15.38 Favored 'General case' 0 C--O 1.282 2.785 0 O-C-N 125.958 2.036 . . . . 0.0 107.379 177.569 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -126.18 143.31 51.18 Favored 'General case' 0 C--N 1.393 2.492 0 O-C-N 125.263 1.602 . . . . 0.0 112.383 -176.775 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.921 0 O-C-N 125.783 1.927 . . . . 0.0 111.826 -179.942 . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.9 ptm . . . . . 0 N--CA 1.508 2.439 0 N-CA-C 112.295 0.48 . . . . 0.0 112.295 . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 28.3 mt-30 -120.1 129.71 54.31 Favored 'General case' 0 C--O 1.278 2.581 0 O-C-N 126.247 2.217 . . . . 0.0 110.075 178.434 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -142.88 120.84 7.03 Favored 'Isoleucine or valine' 0 N--CA 1.507 2.389 0 O-C-N 125.703 1.877 . . . . 0.0 109.493 -179.212 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -103.24 143.51 32.55 Favored 'General case' 0 C--N 1.392 2.421 0 O-C-N 126.148 2.155 . . . . 0.0 113.198 -177.469 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -141.71 125.16 15.6 Favored 'Isoleucine or valine' 0 N--CA 1.51 2.551 0 O-C-N 126.048 2.092 . . . . 0.0 109.532 179.073 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.581 ' HG2' HG22 ' A' ' 12' ' ' THR . 47.1 mttt -113.55 141.76 46.78 Favored 'General case' 0 C--N 1.392 2.429 0 O-C-N 125.828 1.955 . . . . 0.0 112.64 -178.207 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.3 p -92.73 -32.62 14.64 Favored 'General case' 0 N--CA 1.517 2.879 0 O-C-N 126.048 2.093 . . . . 0.0 112.48 -179.896 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 77.42 -10.31 1.37 Allowed 'General case' 1 N--CA 1.548 4.436 0 C-N-CA 128.818 2.847 . . . . 0.0 112.811 -179.005 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -72.88 -37.62 67.25 Favored 'General case' 0 C--N 1.407 3.087 0 C-N-CA 126.251 1.82 . . . . 0.0 113.022 178.192 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 144.3 37.15 0.07 OUTLIER Glycine 1 C--N 1.406 4.427 0 O-C-N 125.925 2.016 . . . . 0.0 115.065 178.873 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.0 pttt -150.45 137.34 19.2 Favored 'General case' 0 N--CA 1.527 3.395 0 C-N-CA 126.19 1.796 . . . . 0.0 111.533 179.178 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.581 HG22 ' HG2' ' A' ' 6' ' ' LYS . 11.8 p -133.67 131.44 39.52 Favored 'General case' 0 N--CA 1.511 2.578 0 O-C-N 125.771 1.919 . . . . 0.0 110.719 179.562 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.03 140.91 17.7 Favored 'Isoleucine or valine' 0 N--CA 1.526 3.33 0 O-C-N 125.502 1.751 . . . . 0.0 112.44 -179.026 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.7 t -118.76 143.78 46.68 Favored 'General case' 0 C--N 1.395 2.556 0 O-C-N 126.181 2.175 . . . . 0.0 111.162 178.006 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -105.5 127.74 53.18 Favored 'General case' 0 C--O 1.274 2.359 0 O-C-N 126.404 2.315 . . . . 0.0 110.633 179.507 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -135.79 144.3 45.69 Favored 'General case' 0 C--N 1.4 2.761 0 O-C-N 125.746 1.904 . . . . 0.0 111.842 -178.651 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.7 m . . . . . 0 N--CA 1.519 2.995 0 O-C-N 125.482 1.739 . . . . 0.0 111.853 179.934 . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.5 tpp . . . . . 0 C--O 1.274 2.353 0 N-CA-C 112.347 0.499 . . . . 0.0 112.347 . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -128.18 127.91 43.81 Favored 'General case' 0 C--N 1.395 2.55 0 O-C-N 125.87 1.981 . . . . 0.0 109.906 178.819 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.87 120.94 1.81 Allowed 'Isoleucine or valine' 0 N--CA 1.511 2.597 0 O-C-N 125.771 1.919 . . . . 0.0 109.179 -179.678 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -87.35 141.59 28.52 Favored 'General case' 0 C--N 1.389 2.309 0 O-C-N 126.15 2.156 . . . . 0.0 112.975 -177.5 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -146.09 131.67 12.85 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.891 0 O-C-N 125.943 2.027 . . . . 0.0 110.7 179.652 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.409 ' HG3' HG22 ' A' ' 12' ' ' THR . 0.2 OUTLIER -113.51 143.76 43.99 Favored 'General case' 0 C--N 1.393 2.498 0 O-C-N 125.978 2.049 . . . . 0.0 112.484 -179.339 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -100.86 143.61 30.8 Favored 'General case' 0 C--N 1.396 2.588 0 O-C-N 125.956 2.035 . . . . 0.0 111.01 179.728 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -26.58 63.82 Favored 'General case' 0 N--CA 1.522 3.138 0 C-N-CA 126.224 1.81 . . . . 0.0 114.106 -179.829 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -71.7 -37.23 70.7 Favored 'General case' 0 C--N 1.404 2.977 0 C-N-CA 126.061 1.744 . . . . 0.0 113.327 179.661 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 126.52 53.75 0.15 Allowed Glycine 1 C--N 1.403 4.287 0 O-C-N 126.046 2.091 . . . . 0.0 113.374 179.247 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 62.7 mttt -135.84 144.61 45.75 Favored 'General case' 0 C--N 1.4 2.794 0 O-C-N 126.238 1.787 . . . . 0.0 111.775 179.763 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.409 HG22 ' HG3' ' A' ' 6' ' ' LYS . 7.2 p -134.76 125.99 28.05 Favored 'General case' 0 C--N 1.396 2.623 0 O-C-N 125.502 1.751 . . . . 0.0 110.15 179.205 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -153.56 138.68 10.67 Favored 'Isoleucine or valine' 0 N--CA 1.518 2.96 0 C-N-CA 126.305 1.842 . . . . 0.0 111.797 -178.9 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.4 p -87.15 142.37 27.96 Favored 'General case' 0 N--CA 1.511 2.599 0 O-C-N 126.02 2.075 . . . . 0.0 111.533 179.363 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -105.54 104.46 14.19 Favored 'General case' 0 C--O 1.282 2.811 0 O-C-N 125.788 1.93 . . . . 0.0 107.616 177.68 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -126.31 143.16 51.26 Favored 'General case' 0 C--N 1.395 2.545 0 CA-C-N 113.597 -1.638 . . . . 0.0 112.309 -177.015 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.5 m . . . . . 0 N--CA 1.519 2.992 0 O-C-N 125.711 1.882 . . . . 0.0 111.78 179.964 . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.274 2.371 0 N-CA-C 112.256 0.465 . . . . 0.0 112.256 . . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 32.3 mt-30 -128.94 128.79 44.47 Favored 'General case' 0 C--O 1.277 2.534 0 O-C-N 125.874 1.984 . . . . 0.0 110.092 178.504 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -144.81 121.54 4.45 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.433 0 O-C-N 125.703 1.877 . . . . 0.0 109.638 -179.189 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -104.58 143.66 32.75 Favored 'General case' 0 C--N 1.39 2.363 0 O-C-N 126.207 2.192 . . . . 0.0 112.971 -177.654 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -131.95 129.5 60.67 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.66 0 O-C-N 125.885 1.991 . . . . 0.0 110.532 179.434 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 5.8 tttt -117.43 143.53 45.92 Favored 'General case' 0 C--N 1.393 2.475 0 O-C-N 126.073 2.108 . . . . 0.0 112.43 -179.073 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.0 p -123.23 145.31 48.76 Favored 'General case' 0 N--CA 1.51 2.566 0 O-C-N 126.091 2.119 . . . . 0.0 111.242 179.491 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.77 -19.47 65.75 Favored 'General case' 0 N--CA 1.523 3.182 0 C-N-CA 126.055 1.742 . . . . 0.0 114.285 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -72.88 -38.7 66.89 Favored 'General case' 0 C--N 1.406 3.055 0 C-N-CA 126.146 1.778 . . . . 0.0 113.037 179.027 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.49 53.3 0.2 Allowed Glycine 1 C--N 1.405 4.381 0 O-C-N 126.017 2.073 . . . . 0.0 113.946 178.865 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.96 141.64 40.51 Favored 'General case' 0 C--N 1.402 2.854 0 O-C-N 126.149 1.735 . . . . 0.0 111.755 179.189 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.1 p -139.68 129.68 24.95 Favored 'General case' 0 C--N 1.396 2.595 0 O-C-N 125.636 1.835 . . . . 0.0 110.304 179.334 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.82 139.3 16.74 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.283 0 O-C-N 125.519 1.762 . . . . 0.0 112.118 -179.055 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 10.0 t -119.92 145.2 46.94 Favored 'General case' 0 N--CA 1.508 2.452 0 O-C-N 126.233 2.208 . . . . 0.0 111.653 178.769 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -113.74 130.89 56.37 Favored 'General case' 0 C--O 1.276 2.492 0 O-C-N 126.388 2.305 . . . . 0.0 110.447 179.149 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 17.0 mt-10 -127.73 142.53 51.3 Favored 'General case' 0 C--N 1.394 2.529 0 O-C-N 125.69 1.869 . . . . 0.0 112.297 -178.536 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.949 0 O-C-N 125.681 1.863 . . . . 0.0 111.759 -179.849 . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.274 2.344 0 N-CA-C 112.234 0.457 . . . . 0.0 112.234 . . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -128.71 128.49 44.17 Favored 'General case' 0 C--N 1.395 2.563 0 O-C-N 125.91 2.006 . . . . 0.0 110.249 178.693 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.94 116.92 1.16 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.57 0 O-C-N 125.666 1.854 . . . . 0.0 109.118 -179.712 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -87.78 144.68 26.48 Favored 'General case' 0 C--N 1.389 2.315 0 O-C-N 126.07 2.106 . . . . 0.0 113.275 -177.215 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -138.16 130.74 40.06 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.751 0 O-C-N 125.961 2.038 . . . . 0.0 110.732 179.367 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -124.84 144.46 50.29 Favored 'General case' 0 C--N 1.393 2.47 0 O-C-N 126.041 2.088 . . . . 0.0 112.536 -179.22 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.1 p -117.37 144.38 45.0 Favored 'General case' 0 N--CA 1.511 2.598 0 O-C-N 126.03 2.081 . . . . 0.0 111.27 179.478 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.26 -19.68 63.93 Favored 'General case' 0 N--CA 1.522 3.134 0 C-N-CA 126.108 1.763 . . . . 0.0 114.114 -179.93 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.67 -37.41 73.67 Favored 'General case' 0 C--N 1.406 3.045 0 C-N-CA 126.143 1.777 . . . . 0.0 113.371 179.197 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.9 52.08 0.21 Allowed Glycine 1 C--N 1.404 4.316 0 O-C-N 126.042 2.089 . . . . 0.0 113.955 178.935 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -137.59 141.79 41.3 Favored 'General case' 0 C--N 1.401 2.844 0 O-C-N 126.108 1.711 . . . . 0.0 111.554 179.172 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.4 p -137.13 127.69 26.84 Favored 'General case' 0 C--N 1.396 2.59 0 O-C-N 125.616 1.823 . . . . 0.0 110.302 179.445 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.39 138.32 13.03 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.231 0 C-N-CA 126.271 1.828 . . . . 0.0 111.789 -179.131 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.9 p -89.18 142.76 27.37 Favored 'General case' 0 C--O 1.277 2.521 0 O-C-N 126.049 2.093 . . . . 0.0 111.551 179.15 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -110.46 107.2 16.79 Favored 'General case' 0 C--O 1.282 2.775 0 O-C-N 125.842 1.964 . . . . 0.0 107.602 177.585 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -126.63 143.72 51.13 Favored 'General case' 0 C--N 1.393 2.492 0 O-C-N 125.407 1.692 . . . . 0.0 112.372 -176.822 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 10.0 p . . . . . 0 C--N 1.397 2.647 0 O-C-N 125.741 1.9 . . . . 0.0 110.058 179.92 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 13.2 mt-30 . . . . . 0 C--O 1.277 2.517 0 N-CA-C 110.264 -0.273 . . . . 0.0 110.264 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.12 120.82 2.82 Favored 'Isoleucine or valine' 0 N--CA 1.511 2.59 0 O-C-N 125.608 1.818 . . . . 0.0 109.572 -179.282 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -90.87 144.8 25.32 Favored 'General case' 0 C--N 1.391 2.382 0 O-C-N 126.146 2.154 . . . . 0.0 113.1 -177.615 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -140.62 131.71 29.38 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.818 0 O-C-N 125.964 2.04 . . . . 0.0 111.107 179.616 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 11.0 tttt -127.25 144.06 51.12 Favored 'General case' 0 C--N 1.394 2.54 0 O-C-N 126.072 2.107 . . . . 0.0 112.089 -179.602 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.2 p -116.52 145.68 43.15 Favored 'General case' 0 N--CA 1.512 2.66 0 O-C-N 125.933 2.02 . . . . 0.0 111.262 179.402 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.45 -17.52 64.22 Favored 'General case' 0 N--CA 1.523 3.179 0 C-N-CA 126.042 1.737 . . . . 0.0 114.037 179.721 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -71.58 -38.68 70.89 Favored 'General case' 0 C--N 1.408 3.129 0 C-N-CA 126.155 1.782 . . . . 0.0 113.286 179.146 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.03 60.16 0.19 Allowed Glycine 1 C--N 1.406 4.425 0 O-C-N 125.949 2.031 . . . . 0.0 113.842 178.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 69.3 mttt -138.99 142.38 38.33 Favored 'General case' 0 C--N 1.399 2.745 0 O-C-N 126.212 1.772 . . . . 0.0 111.545 179.061 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -140.93 116.46 10.17 Favored 'General case' 0 C--N 1.399 2.728 0 O-C-N 125.515 1.759 . . . . 0.0 109.324 178.582 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -154.39 139.68 10.55 Favored 'Isoleucine or valine' 0 N--CA 1.527 3.394 0 C-N-CA 126.507 1.923 . . . . 0.0 111.483 -178.371 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.9 p . . . . . 0 C--N 1.397 2.662 0 O-C-N 125.826 1.954 . . . . 0.0 112.087 179.736 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 . . . . . 0 C--O 1.276 2.491 0 N-CA-C 110.23 -0.285 . . . . 0.0 110.23 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -149.17 121.57 1.44 Allowed 'Isoleucine or valine' 0 N--CA 1.513 2.687 0 C-N-CA 126.293 1.837 . . . . 0.0 109.403 -179.585 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -89.99 143.12 27.06 Favored 'General case' 0 C--N 1.39 2.349 0 O-C-N 126.109 2.131 . . . . 0.0 113.246 -177.527 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -146.6 132.75 13.26 Favored 'Isoleucine or valine' 0 N--CA 1.518 2.949 0 O-C-N 125.975 2.047 . . . . 0.0 110.934 179.696 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.9 tttt -118.57 142.17 47.87 Favored 'General case' 0 C--N 1.393 2.48 0 O-C-N 126.126 2.141 . . . . 0.0 111.924 -179.815 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.4 p -84.66 -34.3 23.05 Favored 'General case' 0 N--CA 1.517 2.903 0 O-C-N 125.996 2.06 . . . . 0.0 112.473 -179.757 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 79.09 -18.7 0.49 Allowed 'General case' 1 N--CA 1.549 4.484 0 C-N-CA 128.959 2.904 . . . . 0.0 112.879 -178.803 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -73.58 -38.38 65.18 Favored 'General case' 0 C--N 1.408 3.129 0 C-N-CA 126.049 1.739 . . . . 0.0 112.959 178.465 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 149.37 42.01 0.03 OUTLIER Glycine 1 C--N 1.406 4.465 0 O-C-N 125.921 2.013 . . . . 0.0 114.722 178.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 77.5 mttt -144.3 142.83 30.67 Favored 'General case' 0 C--N 1.407 3.078 0 C-N-CA 126.106 1.762 . . . . 0.0 111.58 179.227 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -142.35 120.5 12.18 Favored 'General case' 0 C--N 1.4 2.765 0 O-C-N 125.429 1.706 . . . . 0.0 109.128 178.539 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -154.74 139.45 9.68 Favored 'Isoleucine or valine' 0 N--CA 1.528 3.442 0 C-N-CA 126.341 1.856 . . . . 0.0 111.615 -178.208 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 13.6 p . . . . . 0 N--CA 1.513 2.692 0 O-C-N 125.954 2.034 . . . . 0.0 112.033 179.695 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 . . . . . 0 C--O 1.276 2.476 0 N-CA-C 110.115 -0.328 . . . . 0.0 110.115 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.9 119.98 1.62 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.557 0 O-C-N 125.73 1.894 . . . . 0.0 109.417 -179.623 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -84.4 142.84 29.84 Favored 'General case' 0 C--N 1.39 2.337 0 O-C-N 126.193 2.183 . . . . 0.0 112.758 -177.748 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.554 HG23 HG23 ' A' ' 13' ' ' ILE . 2.3 m -140.79 129.22 24.22 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.694 0 O-C-N 125.877 1.986 . . . . 0.0 110.59 179.61 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -125.02 142.62 51.37 Favored 'General case' 0 C--N 1.393 2.499 0 O-C-N 126.061 2.1 . . . . 0.0 112.566 -179.152 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.2 p -91.11 -30.89 16.47 Favored 'General case' 0 N--CA 1.517 2.883 0 O-C-N 125.99 2.057 . . . . 0.0 112.392 179.732 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . 0.355 0.6 OUTLIER 60.36 54.5 3.88 Favored 'General case' 0 C--N 1.418 3.563 0 C-N-CA 129.152 2.981 . . . . 0.0 112.533 -179.195 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -140.35 -42.35 0.41 Allowed 'General case' 0 C--N 1.403 2.906 0 CA-C-N 112.271 -2.24 . . . . 0.0 110.607 178.875 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 156.27 37.75 0.02 OUTLIER Glycine 1 C--N 1.41 4.661 0 O-C-N 126.041 2.088 . . . . 0.0 113.322 179.188 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mtpm? -144.68 145.45 31.74 Favored 'General case' 0 C--N 1.412 3.312 0 C-N-CA 126.327 1.851 . . . . 0.0 112.25 -179.236 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.0 p -141.87 126.11 17.52 Favored 'General case' 0 C--N 1.402 2.872 0 O-C-N 125.489 1.743 . . . . 0.0 109.587 178.291 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.554 HG23 HG23 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -137.12 134.36 47.62 Favored 'Isoleucine or valine' 0 C--N 1.401 2.815 0 O-C-N 125.448 1.718 . . . . 0.0 111.112 -178.123 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 7.0 p . . . . . 0 N--CA 1.51 2.574 0 O-C-N 126.422 2.326 . . . . 0.0 111.832 179.195 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 . . . . . 0 C--O 1.274 2.365 0 N-CA-C 109.849 -0.426 . . . . 0.0 109.849 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.43 120.7 2.54 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.504 0 O-C-N 125.971 2.045 . . . . 0.0 109.073 -179.732 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -88.47 143.02 27.24 Favored 'General case' 0 C--N 1.389 2.307 0 O-C-N 126.06 2.1 . . . . 0.0 113.173 -177.372 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.67 131.62 16.0 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.844 0 O-C-N 125.982 2.052 . . . . 0.0 110.724 179.557 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -118.79 144.33 46.38 Favored 'General case' 0 C--N 1.392 2.437 0 O-C-N 125.991 2.057 . . . . 0.0 112.499 -179.311 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.9 p -111.6 144.82 40.23 Favored 'General case' 0 N--CA 1.511 2.583 0 O-C-N 126.068 2.105 . . . . 0.0 111.34 179.334 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.6 -16.83 64.09 Favored 'General case' 0 N--CA 1.525 3.292 0 C-N-CA 126.182 1.793 . . . . 0.0 114.494 -179.784 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.19 -37.09 75.03 Favored 'General case' 0 C--N 1.406 3.043 0 C-N-CA 126.182 1.793 . . . . 0.0 113.338 179.011 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.53 51.51 0.5 Allowed Glycine 1 C--N 1.403 4.302 0 O-C-N 126.008 2.068 . . . . 0.0 114.065 178.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 10.1 pttt -143.64 132.88 23.14 Favored 'General case' 0 N--CA 1.519 3.008 0 O-C-N 126.095 1.703 . . . . 0.0 111.141 179.186 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.0 p -116.36 132.38 56.69 Favored 'General case' 0 C--N 1.393 2.493 0 O-C-N 125.88 1.988 . . . . 0.0 111.155 -179.872 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.93 138.46 13.74 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.264 0 O-C-N 125.691 1.869 . . . . 0.0 111.592 -179.46 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 18.3 p . . . . . 0 N--CA 1.512 2.631 0 O-C-N 125.952 2.032 . . . . 0.0 111.611 179.598 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.277 2.545 0 N-CA-C 109.973 -0.38 . . . . 0.0 109.973 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -143.8 122.24 6.95 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.431 0 O-C-N 125.712 1.882 . . . . 0.0 109.682 -179.132 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -86.03 143.17 28.25 Favored 'General case' 0 C--N 1.388 2.257 0 O-C-N 126.212 2.195 . . . . 0.0 112.997 -177.85 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.53 HG23 HG23 ' A' ' 13' ' ' ILE . 2.2 m -141.19 119.44 9.63 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.434 0 O-C-N 125.971 2.045 . . . . 0.0 108.914 178.894 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.59 146.3 51.4 Favored 'General case' 0 C--N 1.396 2.62 0 O-C-N 125.911 2.007 . . . . 0.0 113.232 -177.427 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.8 t -125.82 145.1 50.37 Favored 'General case' 0 C--N 1.396 2.604 0 O-C-N 125.961 2.038 . . . . 0.0 110.493 177.585 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -73.26 -8.51 56.15 Favored 'General case' 0 N--CA 1.517 2.913 0 O-C-N 125.994 2.059 . . . . 0.0 114.282 -179.322 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.63 -36.42 73.45 Favored 'General case' 0 C--N 1.407 3.075 0 C-N-CA 126.154 1.782 . . . . 0.0 113.192 178.554 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 125.39 53.47 0.17 Allowed Glycine 1 C--N 1.403 4.288 0 O-C-N 126.038 2.086 . . . . 0.0 113.604 179.13 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -142.11 144.85 33.72 Favored 'General case' 0 N--CA 1.516 2.859 0 O-C-N 126.133 1.725 . . . . 0.0 111.373 179.701 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 12.6 p -138.5 120.91 16.01 Favored 'General case' 0 C--N 1.398 2.681 0 O-C-N 125.411 1.694 . . . . 0.0 109.111 178.382 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.53 HG23 HG23 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -140.52 132.43 31.19 Favored 'Isoleucine or valine' 0 C--N 1.405 2.982 0 O-C-N 125.364 1.665 . . . . 0.0 110.977 -177.849 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 p . . . . . 0 N--CA 1.513 2.687 0 O-C-N 126.367 2.292 . . . . 0.0 111.544 179.208 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 . . . . . 0 C--O 1.282 2.794 0 N-CA-C 109.527 -0.546 . . . . 0.0 109.527 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.287 0.3 OUTLIER -124.44 116.63 48.16 Favored 'Isoleucine or valine' 0 C--N 1.391 2.384 0 O-C-N 125.648 1.842 . . . . 0.0 109.972 -178.938 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -107.97 142.97 37.29 Favored 'General case' 0 C--N 1.391 2.371 0 O-C-N 126.154 2.158 . . . . 0.0 112.876 -178.283 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -141.03 131.6 27.12 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.791 0 O-C-N 125.899 1.999 . . . . 0.0 110.86 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 5.1 tttt -115.4 144.24 44.1 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 126.086 2.117 . . . . 0.0 112.521 -179.257 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.4 p -120.85 145.35 47.71 Favored 'General case' 0 N--CA 1.51 2.573 0 O-C-N 126.146 2.154 . . . . 0.0 111.354 179.647 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -63.9 -17.77 63.54 Favored 'General case' 0 N--CA 1.526 3.334 0 C-N-CA 126.321 1.848 . . . . 0.0 114.572 -179.925 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.64 -36.93 73.67 Favored 'General case' 0 C--N 1.406 3.06 0 C-N-CA 126.094 1.758 . . . . 0.0 113.222 178.857 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.48 51.33 0.5 Allowed Glycine 1 C--N 1.404 4.345 0 O-C-N 125.992 2.057 . . . . 0.0 114.156 178.822 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.8 pttp -143.38 133.33 24.12 Favored 'General case' 0 N--CA 1.519 2.991 0 O-C-N 126.035 1.667 . . . . 0.0 111.329 179.17 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.5 p -117.69 135.55 53.94 Favored 'General case' 0 N--CA 1.511 2.603 0 O-C-N 126.026 2.079 . . . . 0.0 111.085 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -146.97 139.35 19.14 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.206 0 O-C-N 125.413 1.696 . . . . 0.0 112.231 -179.575 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.8 t . . . . . 0 C--N 1.392 2.431 0 O-C-N 126.259 2.224 . . . . 0.0 111.847 178.75 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.3 mt-30 . . . . . 0 C--O 1.277 2.523 0 N-CA-C 109.764 -0.458 . . . . 0.0 109.764 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.62 120.79 2.41 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.512 0 O-C-N 125.619 1.824 . . . . 0.0 109.465 -179.055 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -89.46 143.9 26.46 Favored 'General case' 0 C--N 1.39 2.36 0 O-C-N 126.255 2.222 . . . . 0.0 113.189 -177.449 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.58 131.65 16.24 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.858 0 O-C-N 125.957 2.036 . . . . 0.0 110.818 179.496 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.7 tttt -120.19 142.6 48.84 Favored 'General case' 0 C--N 1.393 2.463 0 O-C-N 126.043 2.089 . . . . 0.0 112.183 -179.57 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.5 p -87.49 -34.51 18.63 Favored 'General case' 0 N--CA 1.517 2.891 0 O-C-N 125.997 2.06 . . . . 0.0 112.462 -179.77 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 79.05 -18.86 0.48 Allowed 'General case' 1 N--CA 1.548 4.426 0 C-N-CA 128.915 2.886 . . . . 0.0 112.859 -178.865 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -73.5 -38.69 65.28 Favored 'General case' 0 C--N 1.408 3.121 0 C-N-CA 126.137 1.775 . . . . 0.0 112.998 178.523 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 150.7 41.67 0.03 OUTLIER Glycine 1 C--N 1.406 4.455 0 O-C-N 125.951 2.032 . . . . 0.0 114.906 179.062 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 79.3 mttt -144.42 142.18 30.14 Favored 'General case' 0 C--N 1.406 3.038 0 C-N-CA 126.141 1.776 . . . . 0.0 111.584 179.212 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.3 p -143.55 121.08 11.74 Favored 'General case' 0 C--N 1.399 2.756 0 C-N-CA 125.938 1.695 . . . . 0.0 109.1 178.688 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -154.74 139.51 9.76 Favored 'Isoleucine or valine' 0 N--CA 1.529 3.476 0 C-N-CA 126.331 1.853 . . . . 0.0 111.672 -178.302 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 13.9 p . . . . . 0 N--CA 1.512 2.667 0 O-C-N 125.905 2.003 . . . . 0.0 111.9 179.678 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.2 mt-30 . . . . . 0 C--O 1.282 2.797 0 N-CA-C 109.514 -0.55 . . . . 0.0 109.514 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.285 0.3 OUTLIER -125.0 116.7 47.95 Favored 'Isoleucine or valine' 0 C--N 1.39 2.329 0 O-C-N 125.669 1.856 . . . . 0.0 109.884 -178.948 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -107.05 142.88 35.99 Favored 'General case' 0 C--N 1.39 2.338 0 O-C-N 126.219 2.199 . . . . 0.0 113.002 -178.079 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -137.48 132.01 44.84 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.76 0 O-C-N 125.964 2.04 . . . . 0.0 110.956 179.744 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.9 tttt -119.02 143.84 46.86 Favored 'General case' 0 C--N 1.392 2.416 0 O-C-N 126.075 2.11 . . . . 0.0 112.351 -179.448 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.0 p -119.46 145.13 46.55 Favored 'General case' 0 N--CA 1.511 2.588 0 O-C-N 126.149 2.155 . . . . 0.0 111.331 179.572 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.93 -19.75 65.78 Favored 'General case' 0 N--CA 1.523 3.207 0 C-N-CA 126.128 1.771 . . . . 0.0 114.223 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -72.07 -37.75 69.55 Favored 'General case' 0 C--N 1.406 3.033 0 C-N-CA 126.109 1.764 . . . . 0.0 113.165 178.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 121.89 52.96 0.22 Allowed Glycine 1 C--N 1.406 4.445 0 O-C-N 125.924 2.015 . . . . 0.0 113.893 178.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.38 142.09 41.73 Favored 'General case' 0 C--N 1.401 2.812 0 O-C-N 126.156 1.739 . . . . 0.0 111.715 179.283 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 6.6 p -137.55 128.51 27.38 Favored 'General case' 0 C--N 1.396 2.617 0 O-C-N 125.688 1.868 . . . . 0.0 110.27 179.34 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.66 139.23 15.79 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.316 0 O-C-N 125.46 1.725 . . . . 0.0 112.052 -179.073 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 t . . . . . 0 C--N 1.393 2.472 0 O-C-N 126.131 2.144 . . . . 0.0 111.975 178.958 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 . . . . . 0 C--O 1.283 2.858 0 N-CA-C 109.441 -0.577 . . . . 0.0 109.441 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.285 0.3 OUTLIER -124.77 116.58 47.78 Favored 'Isoleucine or valine' 0 C--N 1.388 2.282 0 O-C-N 125.652 1.845 . . . . 0.0 110.003 -178.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -108.56 140.95 41.18 Favored 'General case' 0 C--N 1.39 2.326 0 O-C-N 126.11 2.131 . . . . 0.0 112.58 -178.272 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.4 m -142.03 131.7 23.72 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.785 0 O-C-N 125.951 2.032 . . . . 0.0 110.926 179.842 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.7 tttt -117.67 143.63 45.99 Favored 'General case' 0 C--N 1.393 2.46 0 O-C-N 126.127 2.142 . . . . 0.0 112.453 -179.333 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.9 p -117.34 145.1 44.25 Favored 'General case' 0 N--CA 1.511 2.611 0 O-C-N 126.105 2.128 . . . . 0.0 111.234 179.502 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.36 -18.53 65.41 Favored 'General case' 0 N--CA 1.524 3.227 0 C-N-CA 126.105 1.762 . . . . 0.0 114.432 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -72.96 -39.24 66.32 Favored 'General case' 0 C--N 1.407 3.096 0 C-N-CA 126.019 1.727 . . . . 0.0 113.028 178.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.55 55.2 0.19 Allowed Glycine 1 C--N 1.406 4.472 0 O-C-N 126.01 2.069 . . . . 0.0 113.594 178.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -138.2 143.05 40.02 Favored 'General case' 0 C--N 1.4 2.79 0 O-C-N 126.218 1.775 . . . . 0.0 111.818 179.563 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.3 p -137.62 127.86 26.18 Favored 'General case' 0 C--N 1.396 2.601 0 O-C-N 125.559 1.787 . . . . 0.0 110.051 179.05 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.3 139.57 17.6 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.293 0 O-C-N 125.475 1.735 . . . . 0.0 112.12 -178.786 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.9 t . . . . . 0 C--N 1.392 2.452 0 O-C-N 126.111 2.132 . . . . 0.0 111.963 178.686 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.276 2.471 0 N-CA-C 110.15 -0.315 . . . . 0.0 110.15 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -148.27 123.48 2.25 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.735 0 O-C-N 125.669 1.855 . . . . 0.0 109.995 -179.459 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.9 m-85 -86.83 144.34 27.06 Favored 'General case' 0 C--N 1.389 2.315 0 O-C-N 126.201 2.188 . . . . 0.0 112.777 -178.261 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -141.18 130.49 24.79 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.772 0 O-C-N 125.831 1.957 . . . . 0.0 111.227 179.713 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -132.53 143.35 49.68 Favored 'General case' 0 C--N 1.398 2.706 0 O-C-N 125.996 2.06 . . . . 0.0 111.895 -179.609 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.447 HG22 ' HB2' ' A' ' 11' ' ' LYS . 13.5 t -114.27 161.58 17.67 Favored 'General case' 0 N--CA 1.513 2.684 0 O-C-N 125.651 1.844 . . . . 0.0 112.354 179.41 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.6 -23.59 66.21 Favored 'General case' 0 N--CA 1.523 3.185 0 C-N-CA 126.532 1.933 . . . . 0.0 114.235 179.817 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -72.24 -38.6 68.89 Favored 'General case' 0 C--N 1.406 3.043 0 C-N-CA 126.098 1.759 . . . . 0.0 113.338 179.541 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 117.48 65.89 0.34 Allowed Glycine 1 C--N 1.403 4.295 0 O-C-N 126.059 2.099 . . . . 0.0 113.375 179.151 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.447 ' HB2' HG22 ' A' ' 7' ' ' THR . 53.3 mttt -136.74 144.21 43.69 Favored 'General case' 0 N--CA 1.511 2.601 0 O-C-N 126.359 1.858 . . . . 0.0 111.346 179.496 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.2 p -135.58 122.69 21.51 Favored 'General case' 0 C--N 1.397 2.668 0 O-C-N 125.494 1.746 . . . . 0.0 109.809 178.62 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -147.69 136.13 15.2 Favored 'Isoleucine or valine' 0 C--N 1.399 2.745 0 O-C-N 125.569 1.793 . . . . 0.0 111.77 -178.671 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 17.7 p . . . . . 0 N--CA 1.51 2.57 0 O-C-N 126.009 2.068 . . . . 0.0 111.827 179.862 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 . . . . . 0 C--O 1.276 2.453 0 N-CA-C 110.095 -0.335 . . . . 0.0 110.095 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.64 125.52 4.63 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.683 0 O-C-N 125.654 1.846 . . . . 0.0 110.426 -179.164 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 17.8 m-85 -99.35 144.35 28.56 Favored 'General case' 0 C--N 1.391 2.396 0 O-C-N 126.223 2.202 . . . . 0.0 112.565 -178.266 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -139.19 130.64 34.81 Favored 'Isoleucine or valine' 0 N--CA 1.52 3.073 0 O-C-N 125.715 1.884 . . . . 0.0 108.964 179.662 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -129.52 143.97 51.06 Favored 'General case' 0 C--N 1.397 2.635 0 O-C-N 125.788 1.93 . . . . 0.0 112.299 -179.378 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.1 p -126.38 145.17 50.56 Favored 'General case' 0 N--CA 1.51 2.568 0 O-C-N 126.047 2.092 . . . . 0.0 111.014 179.399 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.25 -18.44 37.19 Favored 'General case' 0 N--CA 1.53 3.548 0 C-N-CA 126.497 1.919 . . . . 0.0 114.927 -179.514 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.78 -40.15 63.65 Favored 'General case' 0 C--N 1.405 2.998 0 C-N-CA 125.923 1.689 . . . . 0.0 113.026 179.024 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.67 56.88 0.19 Allowed Glycine 1 C--N 1.405 4.388 0 O-C-N 126.003 2.064 . . . . 0.0 113.143 179.276 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.05 144.75 45.39 Favored 'General case' 0 C--N 1.4 2.761 0 O-C-N 126.329 1.841 . . . . 0.0 111.945 -179.735 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -139.48 126.09 20.55 Favored 'General case' 0 C--N 1.396 2.622 0 O-C-N 125.601 1.813 . . . . 0.0 109.585 178.597 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -133.94 126.66 50.77 Favored 'Isoleucine or valine' 0 C--N 1.4 2.803 0 O-C-N 125.433 1.708 . . . . 0.0 110.591 -178.328 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.9 p . . . . . 0 N--CA 1.508 2.461 0 O-C-N 126.552 2.407 . . . . 0.0 112.214 179.726 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 22.5 mt-30 . . . . . 0 C--O 1.277 2.503 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -144.17 121.74 5.75 Favored 'Isoleucine or valine' 0 N--CA 1.507 2.376 0 O-C-N 125.75 1.906 . . . . 0.0 109.414 -179.209 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -100.24 142.15 32.1 Favored 'General case' 0 C--N 1.392 2.431 0 O-C-N 126.171 2.17 . . . . 0.0 113.111 -177.613 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.569 HG23 HG23 ' A' ' 13' ' ' ILE . 1.5 m -145.54 127.67 9.08 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.651 0 O-C-N 126.054 2.097 . . . . 0.0 110.043 179.61 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -109.39 144.36 37.69 Favored 'General case' 0 C--N 1.394 2.543 0 O-C-N 125.979 2.049 . . . . 0.0 112.872 -178.522 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.5 p -112.54 146.06 39.19 Favored 'General case' 0 N--CA 1.511 2.579 0 O-C-N 126.081 2.113 . . . . 0.0 111.449 179.429 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -60.87 -18.76 58.04 Favored 'General case' 0 N--CA 1.529 3.505 0 C-N-CA 126.427 1.891 . . . . 0.0 114.571 -179.84 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -71.63 -37.35 70.88 Favored 'General case' 0 C--N 1.405 2.995 0 C-N-CA 126.139 1.776 . . . . 0.0 113.184 179.042 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 112.87 51.78 0.52 Allowed Glycine 1 C--N 1.404 4.348 0 O-C-N 125.969 2.043 . . . . 0.0 113.995 178.919 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -143.68 133.7 24.16 Favored 'General case' 0 N--CA 1.519 2.989 0 O-C-N 126.061 1.683 . . . . 0.0 111.309 179.178 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 9.1 p -101.75 134.87 44.23 Favored 'General case' 0 N--CA 1.511 2.603 0 O-C-N 125.853 1.971 . . . . 0.0 111.16 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.569 HG23 HG23 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -135.68 131.22 50.51 Favored 'Isoleucine or valine' 0 C--N 1.399 2.748 0 O-C-N 125.655 1.847 . . . . 0.0 110.673 -178.83 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.2 t . . . . . 0 N--CA 1.513 2.714 0 O-C-N 126.343 2.277 . . . . 0.0 111.858 179.121 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 33.5 mt-30 . . . . . 0 C--O 1.277 2.529 0 N-CA-C 109.925 -0.398 . . . . 0.0 109.925 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.51 120.34 2.38 Favored 'Isoleucine or valine' 0 N--CA 1.51 2.547 0 O-C-N 125.709 1.881 . . . . 0.0 109.314 -179.258 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -103.55 143.94 32.07 Favored 'General case' 0 C--N 1.391 2.394 0 O-C-N 126.229 2.206 . . . . 0.0 113.018 -177.531 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -139.19 130.34 34.08 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.752 0 O-C-N 125.943 2.027 . . . . 0.0 110.66 179.443 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -123.84 143.73 50.16 Favored 'General case' 0 C--N 1.394 2.518 0 O-C-N 126.032 2.083 . . . . 0.0 112.504 -179.102 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.0 p -118.82 146.3 44.95 Favored 'General case' 0 N--CA 1.512 2.636 0 O-C-N 126.096 2.122 . . . . 0.0 111.041 179.146 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -60.85 -19.2 59.57 Favored 'General case' 0 N--CA 1.529 3.475 0 C-N-CA 126.333 1.853 . . . . 0.0 114.513 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -73.64 -38.47 65.0 Favored 'General case' 0 C--N 1.405 2.979 0 C-N-CA 126.092 1.757 . . . . 0.0 113.166 178.93 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 121.77 60.87 0.22 Allowed Glycine 1 C--N 1.406 4.463 0 O-C-N 125.916 2.01 . . . . 0.0 113.711 179.059 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 29.7 mttm -137.07 143.42 42.61 Favored 'General case' 0 C--N 1.398 2.691 0 O-C-N 126.21 1.771 . . . . 0.0 111.733 179.307 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.5 p -138.13 126.58 23.33 Favored 'General case' 0 C--N 1.396 2.599 0 O-C-N 125.613 1.821 . . . . 0.0 110.009 178.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -147.06 139.3 18.98 Favored 'Isoleucine or valine' 0 C--N 1.401 2.814 0 O-C-N 125.431 1.707 . . . . 0.0 112.471 -178.632 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 8.8 t . . . . . 0 N--CA 1.511 2.598 0 O-C-N 126.092 2.12 . . . . 0.0 111.962 179.256 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 17.4 mt-30 . . . . . 0 C--O 1.275 2.435 0 N-CA-C 110.272 -0.27 . . . . 0.0 110.272 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.61 119.56 1.64 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.544 0 O-C-N 125.663 1.852 . . . . 0.0 109.016 -179.52 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -90.41 144.6 25.66 Favored 'General case' 0 C--N 1.39 2.354 0 O-C-N 126.121 2.138 . . . . 0.0 113.328 -177.339 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -143.49 131.16 18.37 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.872 0 O-C-N 125.964 2.04 . . . . 0.0 110.718 179.442 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.7 tttt -119.05 144.29 46.64 Favored 'General case' 0 C--N 1.393 2.496 0 O-C-N 126.022 2.076 . . . . 0.0 112.545 -179.28 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.8 p -112.0 144.5 41.25 Favored 'General case' 0 N--CA 1.51 2.55 0 O-C-N 126.021 2.076 . . . . 0.0 111.319 179.357 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.46 -16.28 64.0 Favored 'General case' 0 N--CA 1.525 3.297 0 C-N-CA 126.155 1.782 . . . . 0.0 114.441 -179.659 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -69.8 -36.72 75.9 Favored 'General case' 0 N--CA 1.521 3.1 0 C-N-CA 126.135 1.774 . . . . 0.0 113.363 178.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.97 50.76 0.5 Allowed Glycine 1 C--N 1.404 4.309 0 O-C-N 125.989 2.056 . . . . 0.0 114.036 178.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.9 pttt -143.75 133.84 24.26 Favored 'General case' 0 N--CA 1.519 3.013 0 O-C-N 126.09 1.7 . . . . 0.0 111.232 179.259 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.1 p -115.8 132.17 56.72 Favored 'General case' 0 N--CA 1.509 2.485 0 O-C-N 125.845 1.965 . . . . 0.0 111.096 -179.891 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.56 138.22 13.88 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.23 0 O-C-N 125.615 1.822 . . . . 0.0 111.559 -179.481 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.5 p . . . . . 0 C--N 1.395 2.563 0 O-C-N 125.983 2.052 . . . . 0.0 111.911 179.519 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 6.9 mt-30 . . . . . 0 C--O 1.282 2.782 0 N-CA-C 109.705 -0.48 . . . . 0.0 109.705 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.282 0.3 OUTLIER -125.62 117.54 49.64 Favored 'Isoleucine or valine' 0 C--N 1.39 2.366 0 O-C-N 125.676 1.86 . . . . 0.0 109.827 -179.073 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -107.2 142.54 36.77 Favored 'General case' 0 C--N 1.39 2.327 0 O-C-N 126.268 2.23 . . . . 0.0 112.813 -178.247 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -134.16 131.7 55.46 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.7 0 O-C-N 125.911 2.007 . . . . 0.0 110.957 179.711 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.5 tttt -119.01 143.49 47.04 Favored 'General case' 0 C--N 1.393 2.465 0 O-C-N 126.102 2.126 . . . . 0.0 112.35 -179.409 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.7 p -121.83 145.3 48.2 Favored 'General case' 0 N--CA 1.51 2.546 0 O-C-N 126.012 2.07 . . . . 0.0 111.344 179.647 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -67.4 -19.29 65.38 Favored 'General case' 0 N--CA 1.523 3.178 0 C-N-CA 126.124 1.769 . . . . 0.0 114.277 -179.904 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -72.6 -39.15 67.54 Favored 'General case' 0 C--N 1.408 3.111 0 C-N-CA 125.971 1.708 . . . . 0.0 113.083 179.154 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.01 55.03 0.19 Allowed Glycine 1 C--N 1.405 4.4 0 O-C-N 126.043 2.089 . . . . 0.0 113.665 179.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -138.84 142.83 38.65 Favored 'General case' 0 C--N 1.4 2.772 0 O-C-N 126.185 1.756 . . . . 0.0 111.707 179.583 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.2 p -137.64 127.25 25.18 Favored 'General case' 0 C--N 1.397 2.636 0 O-C-N 125.623 1.827 . . . . 0.0 109.951 179.05 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.04 139.24 17.69 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.207 0 O-C-N 125.358 1.661 . . . . 0.0 112.207 -178.682 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.0 t . . . . . 0 N--CA 1.508 2.433 0 O-C-N 126.19 2.181 . . . . 0.0 111.822 178.726 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 . . . . . 0 C--O 1.277 2.521 0 N-CA-C 110.026 -0.361 . . . . 0.0 110.026 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.29 121.86 3.11 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.512 0 O-C-N 125.694 1.871 . . . . 0.0 109.62 -179.201 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -101.02 142.92 31.8 Favored 'General case' 0 C--N 1.389 2.323 0 O-C-N 126.11 2.131 . . . . 0.0 112.92 -177.835 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -132.99 128.15 56.12 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.651 0 O-C-N 125.956 2.035 . . . . 0.0 110.595 179.53 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 9.1 tttt -129.19 143.01 50.7 Favored 'General case' 0 C--N 1.394 2.532 0 O-C-N 126.077 2.11 . . . . 0.0 112.034 -179.142 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.476 HG22 ' HB2' ' A' ' 11' ' ' LYS . 12.0 t -123.83 156.95 35.23 Favored 'General case' 0 N--CA 1.511 2.604 0 O-C-N 125.884 1.99 . . . . 0.0 111.968 178.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.16 -18.9 65.64 Favored 'General case' 0 N--CA 1.523 3.203 0 C-N-CA 126.402 1.881 . . . . 0.0 114.31 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -71.82 -37.8 70.28 Favored 'General case' 0 C--N 1.406 3.034 0 C-N-CA 126.085 1.754 . . . . 0.0 113.163 179.049 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 119.77 64.93 0.28 Allowed Glycine 1 C--N 1.405 4.362 0 O-C-N 126.004 2.065 . . . . 0.0 113.324 179.111 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.476 ' HB2' HG22 ' A' ' 7' ' ' THR . 63.6 mttt -136.19 142.5 44.12 Favored 'General case' 0 C--N 1.397 2.654 0 O-C-N 126.338 1.846 . . . . 0.0 111.676 179.569 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -143.17 112.62 6.83 Favored 'General case' 0 C--N 1.4 2.786 0 O-C-N 125.482 1.739 . . . . 0.0 109.175 178.409 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.68 139.0 15.59 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.264 0 C-N-CA 125.919 1.688 . . . . 0.0 112.119 -178.187 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.7 t . . . . . 0 C--N 1.392 2.453 0 O-C-N 126.221 2.201 . . . . 0.0 111.658 178.745 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 . . . . . 0 C--O 1.274 2.391 0 N-CA-C 111.582 0.216 . . . . 0.0 111.582 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -137.2 124.4 30.42 Favored 'Isoleucine or valine' 0 C--N 1.39 2.368 0 O-C-N 125.838 1.961 . . . . 0.0 109.949 179.173 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -96.3 144.93 26.03 Favored 'General case' 0 C--N 1.39 2.361 0 O-C-N 126.052 2.095 . . . . 0.0 113.017 -177.9 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -140.07 133.29 34.97 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.905 0 O-C-N 125.809 1.943 . . . . 0.0 111.246 179.745 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 9.0 tttt -125.05 143.63 50.81 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 126.104 2.128 . . . . 0.0 112.34 -179.543 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.3 p -107.44 145.77 32.58 Favored 'General case' 0 N--CA 1.513 2.68 0 O-C-N 125.841 1.963 . . . . 0.0 111.742 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.6 mm? -67.02 -21.13 65.95 Favored 'General case' 0 N--CA 1.52 3.063 0 C-N-CA 126.471 1.908 . . . . 0.0 114.411 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.64 -38.07 67.83 Favored 'General case' 0 C--N 1.406 3.057 0 C-N-CA 125.954 1.701 . . . . 0.0 113.382 179.668 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.33 52.55 0.22 Allowed Glycine 1 C--N 1.403 4.277 0 O-C-N 125.975 2.047 . . . . 0.0 113.863 179.184 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.38 143.25 43.91 Favored 'General case' 0 C--N 1.399 2.724 0 O-C-N 126.217 1.775 . . . . 0.0 111.457 179.372 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.4 p -130.27 127.94 40.55 Favored 'General case' 0 C--N 1.395 2.57 0 O-C-N 125.601 1.813 . . . . 0.0 110.699 179.654 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.79 135.68 8.49 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.186 0 C-N-CA 126.473 1.909 . . . . 0.0 111.154 -179.344 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.7 p . . . . . 0 N--CA 1.51 2.531 0 O-C-N 125.962 2.039 . . . . 0.0 112.074 -179.956 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.0 mt-30 . . . . . 0 C--O 1.277 2.527 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.32 119.93 1.81 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.54 0 O-C-N 125.623 1.827 . . . . 0.0 109.153 -179.441 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -91.48 144.34 25.66 Favored 'General case' 0 C--N 1.39 2.339 0 O-C-N 126.08 2.112 . . . . 0.0 113.127 -177.389 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -143.87 131.35 17.67 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.87 0 O-C-N 125.914 2.008 . . . . 0.0 110.77 179.447 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.2 tttt -118.65 144.39 46.2 Favored 'General case' 0 C--N 1.393 2.495 0 O-C-N 126.038 2.086 . . . . 0.0 112.477 -179.306 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.4 p -112.45 144.67 41.51 Favored 'General case' 0 N--CA 1.512 2.627 0 O-C-N 126.118 2.136 . . . . 0.0 111.291 179.493 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.0 -17.04 64.42 Favored 'General case' 0 N--CA 1.524 3.275 0 C-N-CA 126.22 1.808 . . . . 0.0 114.417 -179.766 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.49 -36.84 76.89 Favored 'General case' 0 C--N 1.407 3.095 0 C-N-CA 126.207 1.803 . . . . 0.0 113.322 178.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.55 51.28 0.5 Allowed Glycine 1 C--N 1.404 4.313 0 O-C-N 125.966 2.041 . . . . 0.0 113.997 178.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.3 pttp -143.77 133.29 23.49 Favored 'General case' 0 N--CA 1.518 2.965 0 O-C-N 126.108 1.711 . . . . 0.0 111.177 179.281 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -115.96 131.9 56.8 Favored 'General case' 0 C--N 1.394 2.512 0 O-C-N 125.902 2.001 . . . . 0.0 111.043 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.38 138.36 14.22 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.244 0 O-C-N 125.602 1.814 . . . . 0.0 111.623 -179.369 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 16.3 p . . . . . 0 C--N 1.395 2.554 0 O-C-N 125.92 2.013 . . . . 0.0 111.786 179.563 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 . . . . . 0 C--O 1.275 2.399 0 N-CA-C 110.169 -0.308 . . . . 0.0 110.169 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.37 122.88 2.57 Favored 'Isoleucine or valine' 0 N--CA 1.511 2.591 0 O-C-N 125.741 1.9 . . . . 0.0 109.88 -179.619 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -87.69 144.0 26.88 Favored 'General case' 0 C--N 1.39 2.334 0 O-C-N 126.3 2.25 . . . . 0.0 112.461 -178.228 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -139.78 132.34 35.01 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.877 0 O-C-N 125.723 1.89 . . . . 0.0 111.243 179.752 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.9 tttt -126.76 144.4 50.96 Favored 'General case' 0 C--N 1.395 2.56 0 O-C-N 126.051 2.094 . . . . 0.0 112.273 -179.503 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.0 p -119.21 145.73 45.79 Favored 'General case' 0 N--CA 1.513 2.699 0 O-C-N 126.037 2.085 . . . . 0.0 111.347 179.456 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.94 -19.54 65.9 Favored 'General case' 0 N--CA 1.525 3.292 0 C-N-CA 126.184 1.794 . . . . 0.0 114.436 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.86 -39.32 69.75 Favored 'General case' 0 C--N 1.407 3.106 0 C-N-CA 126.0 1.72 . . . . 0.0 113.157 179.125 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.14 55.06 0.18 Allowed Glycine 1 C--N 1.404 4.347 0 O-C-N 125.997 2.061 . . . . 0.0 113.611 179.024 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -137.97 143.17 40.57 Favored 'General case' 0 C--N 1.4 2.781 0 O-C-N 126.176 1.75 . . . . 0.0 111.699 179.648 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -137.17 128.66 28.41 Favored 'General case' 0 C--N 1.395 2.583 0 O-C-N 125.633 1.833 . . . . 0.0 110.047 179.017 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -147.82 137.64 16.54 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.243 0 O-C-N 125.412 1.695 . . . . 0.0 112.045 -178.687 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.1 p . . . . . 0 N--CA 1.51 2.55 0 O-C-N 126.168 2.168 . . . . 0.0 111.454 179.241 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 . . . . . 0 C--O 1.272 2.283 0 N-CA-C 109.794 -0.447 . . . . 0.0 109.794 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.23 120.15 1.89 Allowed 'Isoleucine or valine' 0 N--CA 1.509 2.483 0 O-C-N 125.973 2.045 . . . . 0.0 108.919 -179.743 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 -86.87 139.86 30.24 Favored 'General case' 0 C--N 1.39 2.329 0 O-C-N 126.011 2.069 . . . . 0.0 113.062 -177.387 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.3 p -136.32 123.2 32.09 Favored 'Isoleucine or valine' 0 C--N 1.4 2.762 0 O-C-N 126.006 2.066 . . . . 0.0 108.853 179.65 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -115.47 143.99 44.5 Favored 'General case' 0 C--N 1.391 2.398 0 O-C-N 126.199 2.187 . . . . 0.0 112.374 -179.376 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.5 p -114.93 144.63 43.26 Favored 'General case' 0 N--CA 1.51 2.563 0 O-C-N 126.062 2.101 . . . . 0.0 111.412 179.562 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.05 -16.89 64.31 Favored 'General case' 0 N--CA 1.524 3.267 0 C-N-CA 126.264 1.826 . . . . 0.0 114.458 -179.668 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.59 -36.89 76.66 Favored 'General case' 0 C--N 1.407 3.07 0 C-N-CA 126.173 1.789 . . . . 0.0 113.347 179.046 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.99 51.02 0.49 Allowed Glycine 1 C--N 1.403 4.261 0 O-C-N 126.062 2.101 . . . . 0.0 114.077 178.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.8 pttt -143.67 132.69 22.88 Favored 'General case' 0 N--CA 1.519 2.998 0 C-N-CA 125.941 1.696 . . . . 0.0 111.041 179.288 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -116.4 133.91 55.47 Favored 'General case' 0 N--CA 1.509 2.503 0 O-C-N 125.857 1.973 . . . . 0.0 111.22 -179.867 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -149.82 136.59 12.84 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.253 0 O-C-N 125.681 1.863 . . . . 0.0 111.522 -179.528 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 18.6 p . . . . . 0 N--CA 1.511 2.604 0 O-C-N 125.999 2.062 . . . . 0.0 111.577 179.683 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 . . . . . 0 C--O 1.276 2.489 0 N-CA-C 110.258 -0.275 . . . . 0.0 110.258 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -148.68 119.13 1.24 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.563 0 C-N-CA 126.476 1.91 . . . . 0.0 108.946 -179.691 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -88.12 143.42 27.08 Favored 'General case' 0 C--N 1.389 2.309 0 O-C-N 126.102 2.126 . . . . 0.0 113.571 -177.05 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.82 127.27 10.21 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.68 0 O-C-N 126.111 2.132 . . . . 0.0 109.859 179.094 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.617 ' HG2' HG22 ' A' ' 12' ' ' THR . 63.5 mttt -122.16 143.18 49.72 Favored 'General case' 0 C--N 1.391 2.412 0 O-C-N 125.894 1.996 . . . . 0.0 112.627 -178.622 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.5 p -89.71 -29.43 18.74 Favored 'General case' 0 N--CA 1.513 2.719 0 O-C-N 125.837 1.961 . . . . 0.0 112.236 179.26 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 75.78 -9.34 1.45 Allowed 'General case' 1 N--CA 1.547 4.418 0 C-N-CA 128.734 2.814 . . . . 0.0 113.134 -179.804 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.72 -36.96 67.91 Favored 'General case' 0 C--N 1.407 3.067 0 C-N-CA 126.191 1.797 . . . . 0.0 113.058 178.4 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 168.68 -51.0 0.22 Allowed Glycine 1 C--N 1.405 4.415 0 O-C-N 125.891 1.994 . . . . 0.0 114.107 179.486 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.65 145.75 42.97 Favored 'General case' 0 N--CA 1.521 3.104 0 C-N-CA 126.179 1.792 . . . . 0.0 113.648 -178.899 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.617 HG22 ' HG2' ' A' ' 6' ' ' LYS . 8.2 p -136.65 132.8 35.49 Favored 'General case' 0 C--N 1.397 2.652 0 O-C-N 125.896 1.998 . . . . 0.0 110.428 179.207 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -148.85 139.86 17.13 Favored 'Isoleucine or valine' 0 N--CA 1.527 3.422 0 O-C-N 125.252 1.595 . . . . 0.0 112.445 -178.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 p . . . . . 0 C--N 1.396 2.62 0 O-C-N 126.131 2.144 . . . . 0.0 111.564 179.07 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 . . . . . 0 C--O 1.282 2.784 0 N-CA-C 109.229 -0.656 . . . . 0.0 109.229 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.287 0.3 OUTLIER -122.99 116.26 48.19 Favored 'Isoleucine or valine' 0 C--N 1.388 2.265 0 O-C-N 125.738 1.899 . . . . 0.0 110.145 -178.856 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -99.92 138.62 36.74 Favored 'General case' 0 C--N 1.391 2.373 0 O-C-N 126.113 2.133 . . . . 0.0 112.622 -178.127 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 8.6 p -134.4 124.52 45.39 Favored 'Isoleucine or valine' 0 C--N 1.399 2.723 0 O-C-N 126.02 2.075 . . . . 0.0 109.24 179.916 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.8 tttt -113.43 143.41 44.53 Favored 'General case' 0 C--N 1.391 2.376 0 O-C-N 126.374 2.296 . . . . 0.0 112.199 -179.687 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.7 p -118.79 145.56 45.51 Favored 'General case' 0 N--CA 1.511 2.592 0 O-C-N 125.967 2.042 . . . . 0.0 111.366 179.709 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.34 -17.47 64.78 Favored 'General case' 0 N--CA 1.523 3.198 0 C-N-CA 126.19 1.796 . . . . 0.0 114.291 179.873 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.91 -39.08 69.76 Favored 'General case' 0 C--N 1.407 3.096 0 C-N-CA 126.157 1.783 . . . . 0.0 113.178 179.126 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.95 57.58 0.2 Allowed Glycine 1 C--N 1.404 4.34 0 O-C-N 125.92 2.013 . . . . 0.0 113.45 179.101 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 32.0 mttm -136.16 143.41 44.45 Favored 'General case' 0 C--N 1.397 2.637 0 O-C-N 126.32 1.835 . . . . 0.0 111.812 179.456 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -140.49 116.16 10.21 Favored 'General case' 0 C--N 1.398 2.705 0 O-C-N 125.502 1.751 . . . . 0.0 109.287 178.548 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.78 138.09 13.52 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.266 0 C-N-CA 126.223 1.809 . . . . 0.0 111.554 -178.321 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.0 t . . . . . 0 C--N 1.392 2.414 0 O-C-N 126.104 2.127 . . . . 0.0 112.383 179.18 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 . . . . . 0 C--O 1.276 2.467 0 N-CA-C 110.134 -0.321 . . . . 0.0 110.134 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.7 119.3 1.57 Allowed 'Isoleucine or valine' 0 N--CA 1.511 2.608 0 O-C-N 125.671 1.857 . . . . 0.0 109.063 -179.41 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.3 m-85 -89.36 143.13 27.06 Favored 'General case' 0 C--N 1.39 2.327 0 O-C-N 126.09 2.119 . . . . 0.0 113.052 -177.367 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 8.7 p -133.64 123.49 45.87 Favored 'Isoleucine or valine' 0 C--N 1.399 2.722 0 O-C-N 126.005 2.066 . . . . 0.0 109.17 179.537 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 3.8 tttp -117.56 143.93 45.62 Favored 'General case' 0 C--N 1.391 2.376 0 O-C-N 126.313 2.258 . . . . 0.0 112.404 -179.388 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.1 p -114.21 144.73 42.72 Favored 'General case' 0 C--N 1.395 2.565 0 O-C-N 125.939 2.024 . . . . 0.0 111.425 179.603 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -20.06 64.21 Favored 'General case' 0 N--CA 1.522 3.155 0 C-N-CA 126.109 1.764 . . . . 0.0 114.193 -179.915 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.99 -37.35 72.7 Favored 'General case' 0 C--N 1.406 3.06 0 C-N-CA 126.147 1.779 . . . . 0.0 113.372 179.25 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.2 52.11 0.22 Allowed Glycine 1 C--N 1.404 4.34 0 O-C-N 125.986 2.054 . . . . 0.0 113.952 178.997 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.97 142.57 42.6 Favored 'General case' 0 C--N 1.401 2.808 0 O-C-N 126.13 1.723 . . . . 0.0 111.597 179.236 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -134.84 128.01 31.88 Favored 'General case' 0 C--N 1.395 2.558 0 O-C-N 125.58 1.8 . . . . 0.0 110.531 179.415 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.78 137.77 11.82 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.313 0 C-N-CA 126.352 1.861 . . . . 0.0 111.397 -179.164 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 16.4 p . . . . . 0 C--N 1.396 2.602 0 O-C-N 125.938 2.024 . . . . 0.0 111.899 179.721 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 28.3 mt-30 . . . . . 0 C--O 1.278 2.581 0 N-CA-C 110.075 -0.343 . . . . 0.0 110.075 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -142.88 120.84 7.03 Favored 'Isoleucine or valine' 0 N--CA 1.507 2.389 0 O-C-N 125.703 1.877 . . . . 0.0 109.493 -179.212 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -103.24 143.51 32.55 Favored 'General case' 0 C--N 1.392 2.421 0 O-C-N 126.148 2.155 . . . . 0.0 113.198 -177.469 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -141.71 125.16 15.6 Favored 'Isoleucine or valine' 0 N--CA 1.51 2.551 0 O-C-N 126.048 2.092 . . . . 0.0 109.532 179.073 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.581 ' HG2' HG22 ' A' ' 12' ' ' THR . 47.1 mttt -113.55 141.76 46.78 Favored 'General case' 0 C--N 1.392 2.429 0 O-C-N 125.828 1.955 . . . . 0.0 112.64 -178.207 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.3 p -92.73 -32.62 14.64 Favored 'General case' 0 N--CA 1.517 2.879 0 O-C-N 126.048 2.093 . . . . 0.0 112.48 -179.896 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 77.42 -10.31 1.37 Allowed 'General case' 1 N--CA 1.548 4.436 0 C-N-CA 128.818 2.847 . . . . 0.0 112.811 -179.005 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -72.88 -37.62 67.25 Favored 'General case' 0 C--N 1.407 3.087 0 C-N-CA 126.251 1.82 . . . . 0.0 113.022 178.192 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 144.3 37.15 0.07 OUTLIER Glycine 1 C--N 1.406 4.427 0 O-C-N 125.925 2.016 . . . . 0.0 115.065 178.873 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.0 pttt -150.45 137.34 19.2 Favored 'General case' 0 N--CA 1.527 3.395 0 C-N-CA 126.19 1.796 . . . . 0.0 111.533 179.178 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.581 HG22 ' HG2' ' A' ' 6' ' ' LYS . 11.8 p -133.67 131.44 39.52 Favored 'General case' 0 N--CA 1.511 2.578 0 O-C-N 125.771 1.919 . . . . 0.0 110.719 179.562 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.03 140.91 17.7 Favored 'Isoleucine or valine' 0 N--CA 1.526 3.33 0 O-C-N 125.502 1.751 . . . . 0.0 112.44 -179.026 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.7 t . . . . . 0 C--N 1.395 2.556 0 O-C-N 126.181 2.175 . . . . 0.0 111.162 178.006 . . . . . . . . 0 0 . 1 . 025 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.274 2.372 0 N-CA-C 109.906 -0.405 . . . . 0.0 109.906 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.87 120.94 1.81 Allowed 'Isoleucine or valine' 0 N--CA 1.511 2.597 0 O-C-N 125.771 1.919 . . . . 0.0 109.179 -179.678 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -87.35 141.59 28.52 Favored 'General case' 0 C--N 1.389 2.309 0 O-C-N 126.15 2.156 . . . . 0.0 112.975 -177.5 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -146.09 131.67 12.85 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.891 0 O-C-N 125.943 2.027 . . . . 0.0 110.7 179.652 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.409 ' HG3' HG22 ' A' ' 12' ' ' THR . 0.2 OUTLIER -113.51 143.76 43.99 Favored 'General case' 0 C--N 1.393 2.498 0 O-C-N 125.978 2.049 . . . . 0.0 112.484 -179.339 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -100.86 143.61 30.8 Favored 'General case' 0 C--N 1.396 2.588 0 O-C-N 125.956 2.035 . . . . 0.0 111.01 179.728 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -26.58 63.82 Favored 'General case' 0 N--CA 1.522 3.138 0 C-N-CA 126.224 1.81 . . . . 0.0 114.106 -179.829 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -71.7 -37.23 70.7 Favored 'General case' 0 C--N 1.404 2.977 0 C-N-CA 126.061 1.744 . . . . 0.0 113.327 179.661 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 126.52 53.75 0.15 Allowed Glycine 1 C--N 1.403 4.287 0 O-C-N 126.046 2.091 . . . . 0.0 113.374 179.247 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 62.7 mttt -135.84 144.61 45.75 Favored 'General case' 0 C--N 1.4 2.794 0 O-C-N 126.238 1.787 . . . . 0.0 111.775 179.763 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.409 HG22 ' HG3' ' A' ' 6' ' ' LYS . 7.2 p -134.76 125.99 28.05 Favored 'General case' 0 C--N 1.396 2.623 0 O-C-N 125.502 1.751 . . . . 0.0 110.15 179.205 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -153.56 138.68 10.67 Favored 'Isoleucine or valine' 0 N--CA 1.518 2.96 0 C-N-CA 126.305 1.842 . . . . 0.0 111.797 -178.9 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.4 p . . . . . 0 N--CA 1.511 2.599 0 O-C-N 126.02 2.075 . . . . 0.0 111.533 179.363 . . . . . . . . 0 0 . 1 . 026 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 32.3 mt-30 . . . . . 0 C--O 1.277 2.534 0 N-CA-C 110.092 -0.336 . . . . 0.0 110.092 . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -144.81 121.54 4.45 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.433 0 O-C-N 125.703 1.877 . . . . 0.0 109.638 -179.189 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -104.58 143.66 32.75 Favored 'General case' 0 C--N 1.39 2.363 0 O-C-N 126.207 2.192 . . . . 0.0 112.971 -177.654 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -131.95 129.5 60.67 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.66 0 O-C-N 125.885 1.991 . . . . 0.0 110.532 179.434 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 5.8 tttt -117.43 143.53 45.92 Favored 'General case' 0 C--N 1.393 2.475 0 O-C-N 126.073 2.108 . . . . 0.0 112.43 -179.073 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.0 p -123.23 145.31 48.76 Favored 'General case' 0 N--CA 1.51 2.566 0 O-C-N 126.091 2.119 . . . . 0.0 111.242 179.491 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.77 -19.47 65.75 Favored 'General case' 0 N--CA 1.523 3.182 0 C-N-CA 126.055 1.742 . . . . 0.0 114.285 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -72.88 -38.7 66.89 Favored 'General case' 0 C--N 1.406 3.055 0 C-N-CA 126.146 1.778 . . . . 0.0 113.037 179.027 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.49 53.3 0.2 Allowed Glycine 1 C--N 1.405 4.381 0 O-C-N 126.017 2.073 . . . . 0.0 113.946 178.865 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.96 141.64 40.51 Favored 'General case' 0 C--N 1.402 2.854 0 O-C-N 126.149 1.735 . . . . 0.0 111.755 179.189 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.1 p -139.68 129.68 24.95 Favored 'General case' 0 C--N 1.396 2.595 0 O-C-N 125.636 1.835 . . . . 0.0 110.304 179.334 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.82 139.3 16.74 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.283 0 O-C-N 125.519 1.762 . . . . 0.0 112.118 -179.055 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 10.0 t . . . . . 0 N--CA 1.508 2.452 0 O-C-N 126.233 2.208 . . . . 0.0 111.653 178.769 . . . . . . . . 0 0 . 1 . 027 nuclear nobuild core ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 . . . . . 0 C--O 1.276 2.467 0 N-CA-C 110.249 -0.278 . . . . 0.0 110.249 . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild core ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.94 116.92 1.16 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.57 0 O-C-N 125.666 1.854 . . . . 0.0 109.118 -179.712 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -87.78 144.68 26.48 Favored 'General case' 0 C--N 1.389 2.315 0 O-C-N 126.07 2.106 . . . . 0.0 113.275 -177.215 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -138.16 130.74 40.06 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.751 0 O-C-N 125.961 2.038 . . . . 0.0 110.732 179.367 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -124.84 144.46 50.29 Favored 'General case' 0 C--N 1.393 2.47 0 O-C-N 126.041 2.088 . . . . 0.0 112.536 -179.22 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.1 p -117.37 144.38 45.0 Favored 'General case' 0 N--CA 1.511 2.598 0 O-C-N 126.03 2.081 . . . . 0.0 111.27 179.478 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.26 -19.68 63.93 Favored 'General case' 0 N--CA 1.522 3.134 0 C-N-CA 126.108 1.763 . . . . 0.0 114.114 -179.93 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.67 -37.41 73.67 Favored 'General case' 0 C--N 1.406 3.045 0 C-N-CA 126.143 1.777 . . . . 0.0 113.371 179.197 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.9 52.08 0.21 Allowed Glycine 1 C--N 1.404 4.316 0 O-C-N 126.042 2.089 . . . . 0.0 113.955 178.935 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -137.59 141.79 41.3 Favored 'General case' 0 C--N 1.401 2.844 0 O-C-N 126.108 1.711 . . . . 0.0 111.554 179.172 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.4 p -137.13 127.69 26.84 Favored 'General case' 0 C--N 1.396 2.59 0 O-C-N 125.616 1.823 . . . . 0.0 110.302 179.445 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.39 138.32 13.03 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.231 0 C-N-CA 126.271 1.828 . . . . 0.0 111.789 -179.131 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.9 p . . . . . 0 C--O 1.277 2.521 0 O-C-N 126.049 2.093 . . . . 0.0 111.551 179.15 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.507 2.388 0 N-CA-C 112.315 0.487 . . . . 0.0 112.315 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 13.2 mt-30 -124.87 129.38 50.28 Favored 'General case' 0 C--O 1.277 2.517 0 O-C-N 126.281 2.238 . . . . 0.0 110.264 178.688 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.12 120.82 2.82 Favored 'Isoleucine or valine' 0 N--CA 1.511 2.59 0 O-C-N 125.608 1.818 . . . . 0.0 109.572 -179.282 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -90.87 144.8 25.32 Favored 'General case' 0 C--N 1.391 2.382 0 O-C-N 126.146 2.154 . . . . 0.0 113.1 -177.615 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -140.62 131.71 29.38 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.818 0 O-C-N 125.964 2.04 . . . . 0.0 111.107 179.616 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 11.0 tttt -127.25 144.06 51.12 Favored 'General case' 0 C--N 1.394 2.54 0 O-C-N 126.072 2.107 . . . . 0.0 112.089 -179.602 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.2 p -116.52 145.68 43.15 Favored 'General case' 0 N--CA 1.512 2.66 0 O-C-N 125.933 2.02 . . . . 0.0 111.262 179.402 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.45 -17.52 64.22 Favored 'General case' 0 N--CA 1.523 3.179 0 C-N-CA 126.042 1.737 . . . . 0.0 114.037 179.721 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -71.58 -38.68 70.89 Favored 'General case' 0 C--N 1.408 3.129 0 C-N-CA 126.155 1.782 . . . . 0.0 113.286 179.146 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.03 60.16 0.19 Allowed Glycine 1 C--N 1.406 4.425 0 O-C-N 125.949 2.031 . . . . 0.0 113.842 178.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 69.3 mttt -138.99 142.38 38.33 Favored 'General case' 0 C--N 1.399 2.745 0 O-C-N 126.212 1.772 . . . . 0.0 111.545 179.061 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -140.93 116.46 10.17 Favored 'General case' 0 C--N 1.399 2.728 0 O-C-N 125.515 1.759 . . . . 0.0 109.324 178.582 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -154.39 139.68 10.55 Favored 'Isoleucine or valine' 0 N--CA 1.527 3.394 0 C-N-CA 126.507 1.923 . . . . 0.0 111.483 -178.371 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.9 p -83.24 142.33 31.22 Favored 'General case' 0 C--N 1.397 2.662 0 O-C-N 125.826 1.954 . . . . 0.0 112.087 179.736 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -109.24 105.45 14.88 Favored 'General case' 0 C--O 1.282 2.779 0 O-C-N 125.981 2.051 . . . . 0.0 107.494 177.564 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 -128.63 143.41 50.94 Favored 'General case' 0 C--N 1.394 2.536 0 O-C-N 125.243 1.589 . . . . 0.0 112.239 -177.004 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.519 3.0 0 O-C-N 125.608 1.818 . . . . 0.0 111.843 -179.993 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.274 2.363 0 N-CA-C 112.224 0.453 . . . . 0.0 112.224 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 -129.92 128.5 42.29 Favored 'General case' 0 C--N 1.396 2.616 0 O-C-N 125.865 1.978 . . . . 0.0 110.23 178.696 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -149.17 121.57 1.44 Allowed 'Isoleucine or valine' 0 N--CA 1.513 2.687 0 C-N-CA 126.293 1.837 . . . . 0.0 109.403 -179.585 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -89.99 143.12 27.06 Favored 'General case' 0 C--N 1.39 2.349 0 O-C-N 126.109 2.131 . . . . 0.0 113.246 -177.527 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -146.6 132.75 13.26 Favored 'Isoleucine or valine' 0 N--CA 1.518 2.949 0 O-C-N 125.975 2.047 . . . . 0.0 110.934 179.696 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.9 tttt -118.57 142.17 47.87 Favored 'General case' 0 C--N 1.393 2.48 0 O-C-N 126.126 2.141 . . . . 0.0 111.924 -179.815 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.4 p -84.66 -34.3 23.05 Favored 'General case' 0 N--CA 1.517 2.903 0 O-C-N 125.996 2.06 . . . . 0.0 112.473 -179.757 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER 79.09 -18.7 0.49 Allowed 'General case' 1 N--CA 1.549 4.484 0 C-N-CA 128.959 2.904 . . . . 0.0 112.879 -178.803 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -73.58 -38.38 65.18 Favored 'General case' 0 C--N 1.408 3.129 0 C-N-CA 126.049 1.739 . . . . 0.0 112.959 178.465 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 149.37 42.01 0.03 OUTLIER Glycine 1 C--N 1.406 4.465 0 O-C-N 125.921 2.013 . . . . 0.0 114.722 178.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 77.5 mttt -144.3 142.83 30.67 Favored 'General case' 0 C--N 1.407 3.078 0 C-N-CA 126.106 1.762 . . . . 0.0 111.58 179.227 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -142.35 120.5 12.18 Favored 'General case' 0 C--N 1.4 2.765 0 O-C-N 125.429 1.706 . . . . 0.0 109.128 178.539 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -154.74 139.45 9.68 Favored 'Isoleucine or valine' 0 N--CA 1.528 3.442 0 C-N-CA 126.341 1.856 . . . . 0.0 111.615 -178.208 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 13.6 p -82.08 142.46 32.28 Favored 'General case' 0 N--CA 1.513 2.692 0 O-C-N 125.954 2.034 . . . . 0.0 112.033 179.695 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -108.3 105.92 15.83 Favored 'General case' 0 C--O 1.281 2.724 0 O-C-N 125.931 2.02 . . . . 0.0 107.42 177.424 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -125.43 143.37 51.02 Favored 'General case' 0 C--N 1.394 2.502 0 O-C-N 125.327 1.642 . . . . 0.0 112.377 -176.697 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.938 0 O-C-N 125.684 1.865 . . . . 0.0 111.826 -179.899 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.9 ttm . . . . . 0 C--O 1.274 2.345 0 N-CA-C 112.169 0.433 . . . . 0.0 112.169 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -129.57 128.02 41.89 Favored 'General case' 0 C--N 1.396 2.613 0 O-C-N 125.882 1.989 . . . . 0.0 110.115 178.668 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.9 119.98 1.62 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.557 0 O-C-N 125.73 1.894 . . . . 0.0 109.417 -179.623 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.5 m-85 -84.4 142.84 29.84 Favored 'General case' 0 C--N 1.39 2.337 0 O-C-N 126.193 2.183 . . . . 0.0 112.758 -177.748 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.554 HG23 HG23 ' A' ' 13' ' ' ILE . 2.3 m -140.79 129.22 24.22 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.694 0 O-C-N 125.877 1.986 . . . . 0.0 110.59 179.61 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -125.02 142.62 51.37 Favored 'General case' 0 C--N 1.393 2.499 0 O-C-N 126.061 2.1 . . . . 0.0 112.566 -179.152 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.2 p -91.11 -30.89 16.47 Favored 'General case' 0 N--CA 1.517 2.883 0 O-C-N 125.99 2.057 . . . . 0.0 112.392 179.732 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . 0.355 0.6 OUTLIER 60.36 54.5 3.88 Favored 'General case' 0 C--N 1.418 3.563 0 C-N-CA 129.152 2.981 . . . . 0.0 112.533 -179.195 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -140.35 -42.35 0.41 Allowed 'General case' 0 C--N 1.403 2.906 0 CA-C-N 112.271 -2.24 . . . . 0.0 110.607 178.875 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 156.27 37.75 0.02 OUTLIER Glycine 1 C--N 1.41 4.661 0 O-C-N 126.041 2.088 . . . . 0.0 113.322 179.188 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mtpm? -144.68 145.45 31.74 Favored 'General case' 0 C--N 1.412 3.312 0 C-N-CA 126.327 1.851 . . . . 0.0 112.25 -179.236 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.0 p -141.87 126.11 17.52 Favored 'General case' 0 C--N 1.402 2.872 0 O-C-N 125.489 1.743 . . . . 0.0 109.587 178.291 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.554 HG23 HG23 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -137.12 134.36 47.62 Favored 'Isoleucine or valine' 0 C--N 1.401 2.815 0 O-C-N 125.448 1.718 . . . . 0.0 111.112 -178.123 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 7.0 p -109.31 146.0 35.04 Favored 'General case' 0 N--CA 1.51 2.574 0 O-C-N 126.422 2.326 . . . . 0.0 111.832 179.195 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -101.7 105.18 16.05 Favored 'General case' 0 C--N 1.4 2.764 0 O-C-N 125.73 1.894 . . . . 0.0 107.282 177.313 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.7 mt-10 -125.78 143.18 51.17 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 125.291 1.62 . . . . 0.0 112.413 -176.691 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.396 2.59 0 O-C-N 125.81 1.944 . . . . 0.0 110.121 -179.992 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 tpp . . . . . 0 C--O 1.274 2.342 0 N-CA-C 112.283 0.475 . . . . 0.0 112.283 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 4.2 tt0 -128.41 129.12 45.7 Favored 'General case' 0 C--N 1.395 2.549 0 O-C-N 125.906 2.004 . . . . 0.0 109.849 178.542 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.43 120.7 2.54 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.504 0 O-C-N 125.971 2.045 . . . . 0.0 109.073 -179.732 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -88.47 143.02 27.24 Favored 'General case' 0 C--N 1.389 2.307 0 O-C-N 126.06 2.1 . . . . 0.0 113.173 -177.372 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.67 131.62 16.0 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.844 0 O-C-N 125.982 2.052 . . . . 0.0 110.724 179.557 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -118.79 144.33 46.38 Favored 'General case' 0 C--N 1.392 2.437 0 O-C-N 125.991 2.057 . . . . 0.0 112.499 -179.311 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.9 p -111.6 144.82 40.23 Favored 'General case' 0 N--CA 1.511 2.583 0 O-C-N 126.068 2.105 . . . . 0.0 111.34 179.334 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -65.6 -16.83 64.09 Favored 'General case' 0 N--CA 1.525 3.292 0 C-N-CA 126.182 1.793 . . . . 0.0 114.494 -179.784 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.19 -37.09 75.03 Favored 'General case' 0 C--N 1.406 3.043 0 C-N-CA 126.182 1.793 . . . . 0.0 113.338 179.011 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.53 51.51 0.5 Allowed Glycine 1 C--N 1.403 4.302 0 O-C-N 126.008 2.068 . . . . 0.0 114.065 178.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 10.1 pttt -143.64 132.88 23.14 Favored 'General case' 0 N--CA 1.519 3.008 0 O-C-N 126.095 1.703 . . . . 0.0 111.141 179.186 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.0 p -116.36 132.38 56.69 Favored 'General case' 0 C--N 1.393 2.493 0 O-C-N 125.88 1.988 . . . . 0.0 111.155 -179.872 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.93 138.46 13.74 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.264 0 O-C-N 125.691 1.869 . . . . 0.0 111.592 -179.46 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 18.3 p -85.93 141.96 29.17 Favored 'General case' 0 N--CA 1.512 2.631 0 O-C-N 125.952 2.032 . . . . 0.0 111.611 179.598 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -110.26 104.4 13.2 Favored 'General case' 0 C--O 1.282 2.785 0 O-C-N 125.846 1.966 . . . . 0.0 107.407 177.528 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 7.7 mt-10 -122.61 143.03 50.02 Favored 'General case' 0 C--N 1.393 2.463 0 CA-C-N 113.672 -1.604 . . . . 0.0 112.377 -176.794 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.936 0 O-C-N 125.82 1.95 . . . . 0.0 111.746 -179.878 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 tpp . . . . . 0 C--O 1.275 2.403 0 N-CA-C 112.316 0.488 . . . . 0.0 112.316 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -128.75 127.5 42.16 Favored 'General case' 0 C--N 1.395 2.566 0 O-C-N 125.878 1.986 . . . . 0.0 109.973 178.367 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.599 HD11 HD22 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -143.8 122.24 6.95 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.431 0 O-C-N 125.712 1.882 . . . . 0.0 109.682 -179.132 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -86.03 143.17 28.25 Favored 'General case' 0 C--N 1.388 2.257 0 O-C-N 126.212 2.195 . . . . 0.0 112.997 -177.85 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.53 HG23 HG23 ' A' ' 13' ' ' ILE . 2.2 m -141.19 119.44 9.63 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.434 0 O-C-N 125.971 2.045 . . . . 0.0 108.914 178.894 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.59 146.3 51.4 Favored 'General case' 0 C--N 1.396 2.62 0 O-C-N 125.911 2.007 . . . . 0.0 113.232 -177.427 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.8 t -125.82 145.1 50.37 Favored 'General case' 0 C--N 1.396 2.604 0 O-C-N 125.961 2.038 . . . . 0.0 110.493 177.585 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -73.26 -8.51 56.15 Favored 'General case' 0 N--CA 1.517 2.913 0 O-C-N 125.994 2.059 . . . . 0.0 114.282 -179.322 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -70.63 -36.42 73.45 Favored 'General case' 0 C--N 1.407 3.075 0 C-N-CA 126.154 1.782 . . . . 0.0 113.192 178.554 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 125.39 53.47 0.17 Allowed Glycine 1 C--N 1.403 4.288 0 O-C-N 126.038 2.086 . . . . 0.0 113.604 179.13 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -142.11 144.85 33.72 Favored 'General case' 0 N--CA 1.516 2.859 0 O-C-N 126.133 1.725 . . . . 0.0 111.373 179.701 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 12.6 p -138.5 120.91 16.01 Favored 'General case' 0 C--N 1.398 2.681 0 O-C-N 125.411 1.694 . . . . 0.0 109.111 178.382 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.53 HG23 HG23 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -140.52 132.43 31.19 Favored 'Isoleucine or valine' 0 C--N 1.405 2.982 0 O-C-N 125.364 1.665 . . . . 0.0 110.977 -177.849 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 p -109.49 144.9 37.11 Favored 'General case' 0 N--CA 1.513 2.687 0 O-C-N 126.367 2.292 . . . . 0.0 111.544 179.208 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.599 HD22 HD11 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -99.65 102.32 13.78 Favored 'General case' 0 C--N 1.398 2.674 0 O-C-N 125.627 1.829 . . . . 0.0 107.355 177.413 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 12.5 mt-10 -125.57 143.09 51.17 Favored 'General case' 0 C--N 1.394 2.521 0 CA-C-N 113.596 -1.638 . . . . 0.0 112.289 -176.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.519 2.985 0 O-C-N 125.71 1.881 . . . . 0.0 111.809 -179.921 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.4 tpp . . . . . 0 C--O 1.272 2.24 0 N-CA-C 112.371 0.508 . . . . 0.0 112.371 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 -133.15 129.13 37.46 Favored 'General case' 0 C--O 1.282 2.794 0 O-C-N 125.75 1.906 . . . . 0.0 109.527 178.771 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.287 0.3 OUTLIER -124.44 116.63 48.16 Favored 'Isoleucine or valine' 0 C--N 1.391 2.384 0 O-C-N 125.648 1.842 . . . . 0.0 109.972 -178.938 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -107.97 142.97 37.29 Favored 'General case' 0 C--N 1.391 2.371 0 O-C-N 126.154 2.158 . . . . 0.0 112.876 -178.283 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -141.03 131.6 27.12 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.791 0 O-C-N 125.899 1.999 . . . . 0.0 110.86 179.635 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 5.1 tttt -115.4 144.24 44.1 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 126.086 2.117 . . . . 0.0 112.521 -179.257 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.4 p -120.85 145.35 47.71 Favored 'General case' 0 N--CA 1.51 2.573 0 O-C-N 126.146 2.154 . . . . 0.0 111.354 179.647 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -63.9 -17.77 63.54 Favored 'General case' 0 N--CA 1.526 3.334 0 C-N-CA 126.321 1.848 . . . . 0.0 114.572 -179.925 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.64 -36.93 73.67 Favored 'General case' 0 C--N 1.406 3.06 0 C-N-CA 126.094 1.758 . . . . 0.0 113.222 178.857 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.48 51.33 0.5 Allowed Glycine 1 C--N 1.404 4.345 0 O-C-N 125.992 2.057 . . . . 0.0 114.156 178.822 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.8 pttp -143.38 133.33 24.12 Favored 'General case' 0 N--CA 1.519 2.991 0 O-C-N 126.035 1.667 . . . . 0.0 111.329 179.17 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.5 p -117.69 135.55 53.94 Favored 'General case' 0 N--CA 1.511 2.603 0 O-C-N 126.026 2.079 . . . . 0.0 111.085 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -146.97 139.35 19.14 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.206 0 O-C-N 125.413 1.696 . . . . 0.0 112.231 -179.575 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.8 t -127.05 145.9 50.56 Favored 'General case' 0 C--N 1.392 2.431 0 O-C-N 126.259 2.224 . . . . 0.0 111.847 178.75 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.77 135.89 54.69 Favored 'General case' 0 C--O 1.276 2.457 0 O-C-N 126.341 2.275 . . . . 0.0 111.183 179.549 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 13.4 mt-10 -126.42 142.74 51.42 Favored 'General case' 0 C--N 1.393 2.499 0 O-C-N 125.768 1.918 . . . . 0.0 112.178 -179.082 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.953 0 O-C-N 125.658 1.849 . . . . 0.0 111.779 -179.913 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.1 ppp? . . . . . 0 N--CA 1.507 2.383 0 CA-C-O 118.906 -0.569 . . . . 0.0 112.472 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.3 mt-30 -109.39 126.03 53.01 Favored 'General case' 0 C--O 1.277 2.523 0 O-C-N 126.275 2.235 . . . . 0.0 109.764 178.332 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.62 120.79 2.41 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.512 0 O-C-N 125.619 1.824 . . . . 0.0 109.465 -179.055 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.2 m-85 -89.46 143.9 26.46 Favored 'General case' 0 C--N 1.39 2.36 0 O-C-N 126.255 2.222 . . . . 0.0 113.189 -177.449 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.58 131.65 16.24 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.858 0 O-C-N 125.957 2.036 . . . . 0.0 110.818 179.496 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.7 tttt -120.19 142.6 48.84 Favored 'General case' 0 C--N 1.393 2.463 0 O-C-N 126.043 2.089 . . . . 0.0 112.183 -179.57 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.5 p -87.49 -34.51 18.63 Favored 'General case' 0 N--CA 1.517 2.891 0 O-C-N 125.997 2.06 . . . . 0.0 112.462 -179.77 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 79.05 -18.86 0.48 Allowed 'General case' 1 N--CA 1.548 4.426 0 C-N-CA 128.915 2.886 . . . . 0.0 112.859 -178.865 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -73.5 -38.69 65.28 Favored 'General case' 0 C--N 1.408 3.121 0 C-N-CA 126.137 1.775 . . . . 0.0 112.998 178.523 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 150.7 41.67 0.03 OUTLIER Glycine 1 C--N 1.406 4.455 0 O-C-N 125.951 2.032 . . . . 0.0 114.906 179.062 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 79.3 mttt -144.42 142.18 30.14 Favored 'General case' 0 C--N 1.406 3.038 0 C-N-CA 126.141 1.776 . . . . 0.0 111.584 179.212 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.3 p -143.55 121.08 11.74 Favored 'General case' 0 C--N 1.399 2.756 0 C-N-CA 125.938 1.695 . . . . 0.0 109.1 178.688 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -154.74 139.51 9.76 Favored 'Isoleucine or valine' 0 N--CA 1.529 3.476 0 C-N-CA 126.331 1.853 . . . . 0.0 111.672 -178.302 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 13.9 p -83.33 142.58 30.96 Favored 'General case' 0 N--CA 1.512 2.667 0 O-C-N 125.905 2.003 . . . . 0.0 111.9 179.678 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -107.02 103.93 13.47 Favored 'General case' 0 C--O 1.281 2.723 0 O-C-N 125.934 2.021 . . . . 0.0 107.776 177.637 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -127.31 144.46 51.04 Favored 'General case' 0 C--N 1.394 2.537 0 CA-C-N 113.476 -1.693 . . . . 0.0 112.232 -177.152 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.8 m . . . . . 0 N--CA 1.519 3.001 0 O-C-N 125.532 1.77 . . . . 0.0 111.981 -179.978 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.1 ttm . . . . . 0 C--O 1.271 2.2 0 N-CA-C 112.345 0.498 . . . . 0.0 112.345 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.2 mt-30 -133.34 128.94 36.74 Favored 'General case' 0 C--O 1.282 2.797 0 O-C-N 125.769 1.918 . . . . 0.0 109.514 178.706 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.285 0.3 OUTLIER -125.0 116.7 47.95 Favored 'Isoleucine or valine' 0 C--N 1.39 2.329 0 O-C-N 125.669 1.856 . . . . 0.0 109.884 -178.948 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -107.05 142.88 35.99 Favored 'General case' 0 C--N 1.39 2.338 0 O-C-N 126.219 2.199 . . . . 0.0 113.002 -178.079 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -137.48 132.01 44.84 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.76 0 O-C-N 125.964 2.04 . . . . 0.0 110.956 179.744 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.9 tttt -119.02 143.84 46.86 Favored 'General case' 0 C--N 1.392 2.416 0 O-C-N 126.075 2.11 . . . . 0.0 112.351 -179.448 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.0 p -119.46 145.13 46.55 Favored 'General case' 0 N--CA 1.511 2.588 0 O-C-N 126.149 2.155 . . . . 0.0 111.331 179.572 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.93 -19.75 65.78 Favored 'General case' 0 N--CA 1.523 3.207 0 C-N-CA 126.128 1.771 . . . . 0.0 114.223 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -72.07 -37.75 69.55 Favored 'General case' 0 C--N 1.406 3.033 0 C-N-CA 126.109 1.764 . . . . 0.0 113.165 178.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 121.89 52.96 0.22 Allowed Glycine 1 C--N 1.406 4.445 0 O-C-N 125.924 2.015 . . . . 0.0 113.893 178.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.38 142.09 41.73 Favored 'General case' 0 C--N 1.401 2.812 0 O-C-N 126.156 1.739 . . . . 0.0 111.715 179.283 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 6.6 p -137.55 128.51 27.38 Favored 'General case' 0 C--N 1.396 2.617 0 O-C-N 125.688 1.868 . . . . 0.0 110.27 179.34 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.66 139.23 15.79 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.316 0 O-C-N 125.46 1.725 . . . . 0.0 112.052 -179.073 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 t -122.53 146.6 47.26 Favored 'General case' 0 C--N 1.393 2.472 0 O-C-N 126.131 2.144 . . . . 0.0 111.975 178.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.52 136.05 54.79 Favored 'General case' 0 C--O 1.277 2.502 0 O-C-N 126.353 2.283 . . . . 0.0 111.145 179.38 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 -126.23 142.73 51.41 Favored 'General case' 0 C--N 1.394 2.524 0 O-C-N 125.624 1.827 . . . . 0.0 112.148 -179.121 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.928 0 O-C-N 125.745 1.903 . . . . 0.0 111.818 -179.989 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.272 2.261 0 N-CA-C 112.403 0.52 . . . . 0.0 112.403 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 7.8 mt-30 -133.33 128.89 36.68 Favored 'General case' 0 C--O 1.283 2.858 0 O-C-N 125.81 1.944 . . . . 0.0 109.441 178.793 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.285 0.3 OUTLIER -124.77 116.58 47.78 Favored 'Isoleucine or valine' 0 C--N 1.388 2.282 0 O-C-N 125.652 1.845 . . . . 0.0 110.003 -178.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -108.56 140.95 41.18 Favored 'General case' 0 C--N 1.39 2.326 0 O-C-N 126.11 2.131 . . . . 0.0 112.58 -178.272 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.4 m -142.03 131.7 23.72 Favored 'Isoleucine or valine' 0 N--CA 1.515 2.785 0 O-C-N 125.951 2.032 . . . . 0.0 110.926 179.842 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.7 tttt -117.67 143.63 45.99 Favored 'General case' 0 C--N 1.393 2.46 0 O-C-N 126.127 2.142 . . . . 0.0 112.453 -179.333 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.9 p -117.34 145.1 44.25 Favored 'General case' 0 N--CA 1.511 2.611 0 O-C-N 126.105 2.128 . . . . 0.0 111.234 179.502 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.36 -18.53 65.41 Favored 'General case' 0 N--CA 1.524 3.227 0 C-N-CA 126.105 1.762 . . . . 0.0 114.432 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -72.96 -39.24 66.32 Favored 'General case' 0 C--N 1.407 3.096 0 C-N-CA 126.019 1.727 . . . . 0.0 113.028 178.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.55 55.2 0.19 Allowed Glycine 1 C--N 1.406 4.472 0 O-C-N 126.01 2.069 . . . . 0.0 113.594 178.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -138.2 143.05 40.02 Favored 'General case' 0 C--N 1.4 2.79 0 O-C-N 126.218 1.775 . . . . 0.0 111.818 179.563 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.3 p -137.62 127.86 26.18 Favored 'General case' 0 C--N 1.396 2.601 0 O-C-N 125.559 1.787 . . . . 0.0 110.051 179.05 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.3 139.57 17.6 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.293 0 O-C-N 125.475 1.735 . . . . 0.0 112.12 -178.786 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.9 t -127.0 145.18 50.8 Favored 'General case' 0 C--N 1.392 2.452 0 O-C-N 126.111 2.132 . . . . 0.0 111.963 178.686 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -120.02 136.77 54.44 Favored 'General case' 0 C--O 1.275 2.401 0 O-C-N 126.265 2.228 . . . . 0.0 111.281 179.562 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 17.5 mt-10 -125.61 142.45 51.5 Favored 'General case' 0 C--N 1.393 2.457 0 O-C-N 125.864 1.977 . . . . 0.0 112.032 -179.322 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.7 m . . . . . 0 N--CA 1.516 2.861 0 O-C-N 125.599 1.812 . . . . 0.0 111.803 -179.852 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.275 2.412 0 N-CA-C 112.243 0.46 . . . . 0.0 112.243 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.98 127.22 41.23 Favored 'General case' 0 C--N 1.396 2.611 0 O-C-N 125.768 1.918 . . . . 0.0 110.15 179.003 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -148.27 123.48 2.25 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.735 0 O-C-N 125.669 1.855 . . . . 0.0 109.995 -179.459 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.9 m-85 -86.83 144.34 27.06 Favored 'General case' 0 C--N 1.389 2.315 0 O-C-N 126.201 2.188 . . . . 0.0 112.777 -178.261 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -141.18 130.49 24.79 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.772 0 O-C-N 125.831 1.957 . . . . 0.0 111.227 179.713 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -132.53 143.35 49.68 Favored 'General case' 0 C--N 1.398 2.706 0 O-C-N 125.996 2.06 . . . . 0.0 111.895 -179.609 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.447 HG22 ' HB2' ' A' ' 11' ' ' LYS . 13.5 t -114.27 161.58 17.67 Favored 'General case' 0 N--CA 1.513 2.684 0 O-C-N 125.651 1.844 . . . . 0.0 112.354 179.41 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.6 -23.59 66.21 Favored 'General case' 0 N--CA 1.523 3.185 0 C-N-CA 126.532 1.933 . . . . 0.0 114.235 179.817 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 4.9 m-20 -72.24 -38.6 68.89 Favored 'General case' 0 C--N 1.406 3.043 0 C-N-CA 126.098 1.759 . . . . 0.0 113.338 179.541 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 117.48 65.89 0.34 Allowed Glycine 1 C--N 1.403 4.295 0 O-C-N 126.059 2.099 . . . . 0.0 113.375 179.151 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.447 ' HB2' HG22 ' A' ' 7' ' ' THR . 53.3 mttt -136.74 144.21 43.69 Favored 'General case' 0 N--CA 1.511 2.601 0 O-C-N 126.359 1.858 . . . . 0.0 111.346 179.496 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.2 p -135.58 122.69 21.51 Favored 'General case' 0 C--N 1.397 2.668 0 O-C-N 125.494 1.746 . . . . 0.0 109.809 178.62 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -147.69 136.13 15.2 Favored 'Isoleucine or valine' 0 C--N 1.399 2.745 0 O-C-N 125.569 1.793 . . . . 0.0 111.77 -178.671 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 17.7 p -97.82 144.14 27.71 Favored 'General case' 0 N--CA 1.51 2.57 0 O-C-N 126.009 2.068 . . . . 0.0 111.827 179.862 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -103.89 102.07 11.87 Favored 'General case' 0 C--O 1.281 2.718 0 O-C-N 125.756 1.91 . . . . 0.0 107.303 177.44 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -125.01 143.12 51.07 Favored 'General case' 0 C--N 1.393 2.496 0 CA-C-N 113.55 -1.659 . . . . 0.0 112.37 -176.781 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.918 0 O-C-N 125.694 1.871 . . . . 0.0 111.805 -179.916 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.5 tpp . . . . . 0 C--O 1.272 2.259 0 N-CA-C 112.435 0.531 . . . . 0.0 112.435 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -132.08 129.96 40.63 Favored 'General case' 0 C--N 1.397 2.651 0 O-C-N 125.907 2.004 . . . . 0.0 110.095 178.577 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.64 125.52 4.63 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.683 0 O-C-N 125.654 1.846 . . . . 0.0 110.426 -179.164 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 17.8 m-85 -99.35 144.35 28.56 Favored 'General case' 0 C--N 1.391 2.396 0 O-C-N 126.223 2.202 . . . . 0.0 112.565 -178.266 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -139.19 130.64 34.81 Favored 'Isoleucine or valine' 0 N--CA 1.52 3.073 0 O-C-N 125.715 1.884 . . . . 0.0 108.964 179.662 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -129.52 143.97 51.06 Favored 'General case' 0 C--N 1.397 2.635 0 O-C-N 125.788 1.93 . . . . 0.0 112.299 -179.378 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.1 p -126.38 145.17 50.56 Favored 'General case' 0 N--CA 1.51 2.568 0 O-C-N 126.047 2.092 . . . . 0.0 111.014 179.399 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.25 -18.44 37.19 Favored 'General case' 0 N--CA 1.53 3.548 0 C-N-CA 126.497 1.919 . . . . 0.0 114.927 -179.514 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -73.78 -40.15 63.65 Favored 'General case' 0 C--N 1.405 2.998 0 C-N-CA 125.923 1.689 . . . . 0.0 113.026 179.024 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.67 56.88 0.19 Allowed Glycine 1 C--N 1.405 4.388 0 O-C-N 126.003 2.064 . . . . 0.0 113.143 179.276 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.05 144.75 45.39 Favored 'General case' 0 C--N 1.4 2.761 0 O-C-N 126.329 1.841 . . . . 0.0 111.945 -179.735 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -139.48 126.09 20.55 Favored 'General case' 0 C--N 1.396 2.622 0 O-C-N 125.601 1.813 . . . . 0.0 109.585 178.597 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -133.94 126.66 50.77 Favored 'Isoleucine or valine' 0 C--N 1.4 2.803 0 O-C-N 125.433 1.708 . . . . 0.0 110.591 -178.328 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 3.9 p -116.64 146.14 42.92 Favored 'General case' 0 N--CA 1.508 2.461 0 O-C-N 126.552 2.407 . . . . 0.0 112.214 179.726 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -105.56 109.5 21.49 Favored 'General case' 0 C--N 1.399 2.753 0 O-C-N 125.929 2.018 . . . . 0.0 107.273 177.313 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 16.6 mt-10 -129.64 142.85 50.65 Favored 'General case' 0 C--N 1.396 2.593 0 O-C-N 125.284 1.615 . . . . 0.0 112.295 -176.916 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.5 m . . . . . 0 N--CA 1.517 2.916 0 O-C-N 125.727 1.892 . . . . 0.0 111.763 -179.933 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.9 ptp . . . . . 0 N--CA 1.508 2.431 0 N-CA-C 112.345 0.498 . . . . 0.0 112.345 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 22.5 mt-30 -124.95 129.47 50.42 Favored 'General case' 0 C--O 1.277 2.503 0 O-C-N 126.233 2.208 . . . . 0.0 110.285 178.376 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -144.17 121.74 5.75 Favored 'Isoleucine or valine' 0 N--CA 1.507 2.376 0 O-C-N 125.75 1.906 . . . . 0.0 109.414 -179.209 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -100.24 142.15 32.1 Favored 'General case' 0 C--N 1.392 2.431 0 O-C-N 126.171 2.17 . . . . 0.0 113.111 -177.613 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.569 HG23 HG23 ' A' ' 13' ' ' ILE . 1.5 m -145.54 127.67 9.08 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.651 0 O-C-N 126.054 2.097 . . . . 0.0 110.043 179.61 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -109.39 144.36 37.69 Favored 'General case' 0 C--N 1.394 2.543 0 O-C-N 125.979 2.049 . . . . 0.0 112.872 -178.522 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.5 p -112.54 146.06 39.19 Favored 'General case' 0 N--CA 1.511 2.579 0 O-C-N 126.081 2.113 . . . . 0.0 111.449 179.429 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -60.87 -18.76 58.04 Favored 'General case' 0 N--CA 1.529 3.505 0 C-N-CA 126.427 1.891 . . . . 0.0 114.571 -179.84 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -71.63 -37.35 70.88 Favored 'General case' 0 C--N 1.405 2.995 0 C-N-CA 126.139 1.776 . . . . 0.0 113.184 179.042 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 112.87 51.78 0.52 Allowed Glycine 1 C--N 1.404 4.348 0 O-C-N 125.969 2.043 . . . . 0.0 113.995 178.919 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -143.68 133.7 24.16 Favored 'General case' 0 N--CA 1.519 2.989 0 O-C-N 126.061 1.683 . . . . 0.0 111.309 179.178 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 9.1 p -101.75 134.87 44.23 Favored 'General case' 0 N--CA 1.511 2.603 0 O-C-N 125.853 1.971 . . . . 0.0 111.16 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.569 HG23 HG23 ' A' ' 5' ' ' VAL . 0.5 OUTLIER -135.68 131.22 50.51 Favored 'Isoleucine or valine' 0 C--N 1.399 2.748 0 O-C-N 125.655 1.847 . . . . 0.0 110.673 -178.83 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.2 t -136.53 148.82 47.8 Favored 'General case' 0 N--CA 1.513 2.714 0 O-C-N 126.343 2.277 . . . . 0.0 111.858 179.121 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -100.06 129.79 46.14 Favored 'General case' 0 C--N 1.392 2.444 0 O-C-N 126.149 2.156 . . . . 0.0 110.388 178.778 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 20.9 mt-10 -134.98 142.39 46.46 Favored 'General case' 0 C--N 1.398 2.698 0 O-C-N 125.437 1.711 . . . . 0.0 111.983 -178.826 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.902 0 O-C-N 125.621 1.825 . . . . 0.0 111.747 -179.877 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 ttm . . . . . 0 C--O 1.273 2.325 0 N-CA-C 112.241 0.46 . . . . 0.0 112.241 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 33.5 mt-30 -131.79 128.49 38.9 Favored 'General case' 0 C--N 1.396 2.603 0 O-C-N 125.924 2.015 . . . . 0.0 109.925 178.556 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.51 120.34 2.38 Favored 'Isoleucine or valine' 0 N--CA 1.51 2.547 0 O-C-N 125.709 1.881 . . . . 0.0 109.314 -179.258 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -103.55 143.94 32.07 Favored 'General case' 0 C--N 1.391 2.394 0 O-C-N 126.229 2.206 . . . . 0.0 113.018 -177.531 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -139.19 130.34 34.08 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.752 0 O-C-N 125.943 2.027 . . . . 0.0 110.66 179.443 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -123.84 143.73 50.16 Favored 'General case' 0 C--N 1.394 2.518 0 O-C-N 126.032 2.083 . . . . 0.0 112.504 -179.102 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 12.0 p -118.82 146.3 44.95 Favored 'General case' 0 N--CA 1.512 2.636 0 O-C-N 126.096 2.122 . . . . 0.0 111.041 179.146 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -60.85 -19.2 59.57 Favored 'General case' 0 N--CA 1.529 3.475 0 C-N-CA 126.333 1.853 . . . . 0.0 114.513 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -73.64 -38.47 65.0 Favored 'General case' 0 C--N 1.405 2.979 0 C-N-CA 126.092 1.757 . . . . 0.0 113.166 178.93 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 121.77 60.87 0.22 Allowed Glycine 1 C--N 1.406 4.463 0 O-C-N 125.916 2.01 . . . . 0.0 113.711 179.059 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 29.7 mttm -137.07 143.42 42.61 Favored 'General case' 0 C--N 1.398 2.691 0 O-C-N 126.21 1.771 . . . . 0.0 111.733 179.307 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.5 p -138.13 126.58 23.33 Favored 'General case' 0 C--N 1.396 2.599 0 O-C-N 125.613 1.821 . . . . 0.0 110.009 178.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -147.06 139.3 18.98 Favored 'Isoleucine or valine' 0 C--N 1.401 2.814 0 O-C-N 125.431 1.707 . . . . 0.0 112.471 -178.632 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 8.8 t -131.95 148.36 52.52 Favored 'General case' 0 N--CA 1.511 2.598 0 O-C-N 126.092 2.12 . . . . 0.0 111.962 179.256 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -107.26 130.89 54.69 Favored 'General case' 0 C--O 1.277 2.502 0 O-C-N 126.229 2.205 . . . . 0.0 110.634 178.87 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 13.7 mt-10 -134.54 142.05 46.88 Favored 'General case' 0 C--N 1.397 2.668 0 O-C-N 125.594 1.809 . . . . 0.0 111.907 -178.929 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.954 0 O-C-N 125.719 1.887 . . . . 0.0 111.803 -179.953 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.274 2.358 0 N-CA-C 112.307 0.484 . . . . 0.0 112.307 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 17.4 mt-30 -128.17 129.24 46.2 Favored 'General case' 0 C--N 1.396 2.623 0 O-C-N 125.843 1.964 . . . . 0.0 110.272 178.704 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.428 HD12 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.61 119.56 1.64 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.544 0 O-C-N 125.663 1.852 . . . . 0.0 109.016 -179.52 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -90.41 144.6 25.66 Favored 'General case' 0 C--N 1.39 2.354 0 O-C-N 126.121 2.138 . . . . 0.0 113.328 -177.339 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -143.49 131.16 18.37 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.872 0 O-C-N 125.964 2.04 . . . . 0.0 110.718 179.442 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.7 tttt -119.05 144.29 46.64 Favored 'General case' 0 C--N 1.393 2.496 0 O-C-N 126.022 2.076 . . . . 0.0 112.545 -179.28 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.8 p -112.0 144.5 41.25 Favored 'General case' 0 N--CA 1.51 2.55 0 O-C-N 126.021 2.076 . . . . 0.0 111.319 179.357 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.46 -16.28 64.0 Favored 'General case' 0 N--CA 1.525 3.297 0 C-N-CA 126.155 1.782 . . . . 0.0 114.441 -179.659 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.0 m-20 -69.8 -36.72 75.9 Favored 'General case' 0 N--CA 1.521 3.1 0 C-N-CA 126.135 1.774 . . . . 0.0 113.363 178.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.97 50.76 0.5 Allowed Glycine 1 C--N 1.404 4.309 0 O-C-N 125.989 2.056 . . . . 0.0 114.036 178.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.9 pttt -143.75 133.84 24.26 Favored 'General case' 0 N--CA 1.519 3.013 0 O-C-N 126.09 1.7 . . . . 0.0 111.232 179.259 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.1 p -115.8 132.17 56.72 Favored 'General case' 0 N--CA 1.509 2.485 0 O-C-N 125.845 1.965 . . . . 0.0 111.096 -179.891 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.56 138.22 13.88 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.23 0 O-C-N 125.615 1.822 . . . . 0.0 111.559 -179.481 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.5 p -85.78 142.27 29.07 Favored 'General case' 0 C--N 1.395 2.563 0 O-C-N 125.983 2.052 . . . . 0.0 111.911 179.519 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.428 ' HB3' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -111.32 107.21 16.41 Favored 'General case' 0 C--O 1.282 2.773 0 O-C-N 125.833 1.958 . . . . 0.0 107.372 177.438 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -127.03 143.12 51.37 Favored 'General case' 0 C--N 1.395 2.561 0 O-C-N 125.246 1.591 . . . . 0.0 112.339 -176.832 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.923 0 O-C-N 125.773 1.921 . . . . 0.0 111.811 -179.977 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.508 2.438 0 N-CA-C 112.756 0.65 . . . . 0.0 112.756 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 6.9 mt-30 -131.16 129.75 42.15 Favored 'General case' 0 C--O 1.282 2.782 0 O-C-N 126.184 2.178 . . . . 0.0 109.705 178.611 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.282 0.3 OUTLIER -125.62 117.54 49.64 Favored 'Isoleucine or valine' 0 C--N 1.39 2.366 0 O-C-N 125.676 1.86 . . . . 0.0 109.827 -179.073 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -107.2 142.54 36.77 Favored 'General case' 0 C--N 1.39 2.327 0 O-C-N 126.268 2.23 . . . . 0.0 112.813 -178.247 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -134.16 131.7 55.46 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.7 0 O-C-N 125.911 2.007 . . . . 0.0 110.957 179.711 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.5 tttt -119.01 143.49 47.04 Favored 'General case' 0 C--N 1.393 2.465 0 O-C-N 126.102 2.126 . . . . 0.0 112.35 -179.409 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.7 p -121.83 145.3 48.2 Favored 'General case' 0 N--CA 1.51 2.546 0 O-C-N 126.012 2.07 . . . . 0.0 111.344 179.647 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -67.4 -19.29 65.38 Favored 'General case' 0 N--CA 1.523 3.178 0 C-N-CA 126.124 1.769 . . . . 0.0 114.277 -179.904 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -72.6 -39.15 67.54 Favored 'General case' 0 C--N 1.408 3.111 0 C-N-CA 125.971 1.708 . . . . 0.0 113.083 179.154 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.01 55.03 0.19 Allowed Glycine 1 C--N 1.405 4.4 0 O-C-N 126.043 2.089 . . . . 0.0 113.665 179.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -138.84 142.83 38.65 Favored 'General case' 0 C--N 1.4 2.772 0 O-C-N 126.185 1.756 . . . . 0.0 111.707 179.583 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.2 p -137.64 127.25 25.18 Favored 'General case' 0 C--N 1.397 2.636 0 O-C-N 125.623 1.827 . . . . 0.0 109.951 179.05 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.04 139.24 17.69 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.207 0 O-C-N 125.358 1.661 . . . . 0.0 112.207 -178.682 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.0 t -124.03 146.11 48.77 Favored 'General case' 0 N--CA 1.508 2.433 0 O-C-N 126.19 2.181 . . . . 0.0 111.822 178.726 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -120.29 134.19 55.31 Favored 'General case' 0 C--O 1.275 2.423 0 O-C-N 126.24 2.213 . . . . 0.0 111.322 179.607 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 19.2 mt-10 -130.13 142.68 50.57 Favored 'General case' 0 C--N 1.396 2.606 0 O-C-N 125.785 1.928 . . . . 0.0 111.986 -179.148 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.5 m . . . . . 0 N--CA 1.517 2.921 0 O-C-N 125.656 1.847 . . . . 0.0 111.782 -179.944 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.274 2.381 0 N-CA-C 112.204 0.446 . . . . 0.0 112.204 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 -129.04 128.58 43.9 Favored 'General case' 0 C--N 1.395 2.545 0 O-C-N 125.848 1.968 . . . . 0.0 110.026 178.641 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -146.29 121.86 3.11 Favored 'Isoleucine or valine' 0 N--CA 1.509 2.512 0 O-C-N 125.694 1.871 . . . . 0.0 109.62 -179.201 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -101.02 142.92 31.8 Favored 'General case' 0 C--N 1.389 2.323 0 O-C-N 126.11 2.131 . . . . 0.0 112.92 -177.835 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -132.99 128.15 56.12 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.651 0 O-C-N 125.956 2.035 . . . . 0.0 110.595 179.53 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 9.1 tttt -129.19 143.01 50.7 Favored 'General case' 0 C--N 1.394 2.532 0 O-C-N 126.077 2.11 . . . . 0.0 112.034 -179.142 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.476 HG22 ' HB2' ' A' ' 11' ' ' LYS . 12.0 t -123.83 156.95 35.23 Favored 'General case' 0 N--CA 1.511 2.604 0 O-C-N 125.884 1.99 . . . . 0.0 111.968 178.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.16 -18.9 65.64 Favored 'General case' 0 N--CA 1.523 3.203 0 C-N-CA 126.402 1.881 . . . . 0.0 114.31 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -71.82 -37.8 70.28 Favored 'General case' 0 C--N 1.406 3.034 0 C-N-CA 126.085 1.754 . . . . 0.0 113.163 179.049 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 119.77 64.93 0.28 Allowed Glycine 1 C--N 1.405 4.362 0 O-C-N 126.004 2.065 . . . . 0.0 113.324 179.111 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.476 ' HB2' HG22 ' A' ' 7' ' ' THR . 63.6 mttt -136.19 142.5 44.12 Favored 'General case' 0 C--N 1.397 2.654 0 O-C-N 126.338 1.846 . . . . 0.0 111.676 179.569 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -143.17 112.62 6.83 Favored 'General case' 0 C--N 1.4 2.786 0 O-C-N 125.482 1.739 . . . . 0.0 109.175 178.409 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.68 139.0 15.59 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.264 0 C-N-CA 125.919 1.688 . . . . 0.0 112.119 -178.187 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.7 t -118.02 144.55 45.47 Favored 'General case' 0 C--N 1.392 2.453 0 O-C-N 126.221 2.201 . . . . 0.0 111.658 178.745 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.91 129.27 55.92 Favored 'General case' 0 C--O 1.277 2.543 0 O-C-N 126.531 2.394 . . . . 0.0 110.129 178.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 16.4 mt-10 -127.57 142.6 51.33 Favored 'General case' 0 C--N 1.392 2.453 0 O-C-N 125.698 1.874 . . . . 0.0 112.229 -178.346 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.9 0 O-C-N 125.643 1.839 . . . . 0.0 111.859 -179.925 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.505 2.3 0 CA-C-O 119.0 -0.524 . . . . 0.0 112.27 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -131.98 141.07 49.17 Favored 'General case' 0 C--N 1.396 2.595 0 O-C-N 126.149 2.155 . . . . 0.0 111.582 179.705 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.403 HG12 ' HB3' ' A' ' 15' ' ' LEU . 0.1 OUTLIER -137.2 124.4 30.42 Favored 'Isoleucine or valine' 0 C--N 1.39 2.368 0 O-C-N 125.838 1.961 . . . . 0.0 109.949 179.173 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -96.3 144.93 26.03 Favored 'General case' 0 C--N 1.39 2.361 0 O-C-N 126.052 2.095 . . . . 0.0 113.017 -177.9 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -140.07 133.29 34.97 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.905 0 O-C-N 125.809 1.943 . . . . 0.0 111.246 179.745 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 9.0 tttt -125.05 143.63 50.81 Favored 'General case' 0 C--N 1.393 2.464 0 O-C-N 126.104 2.128 . . . . 0.0 112.34 -179.543 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.3 p -107.44 145.77 32.58 Favored 'General case' 0 N--CA 1.513 2.68 0 O-C-N 125.841 1.963 . . . . 0.0 111.742 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.6 mm? -67.02 -21.13 65.95 Favored 'General case' 0 N--CA 1.52 3.063 0 C-N-CA 126.471 1.908 . . . . 0.0 114.411 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.64 -38.07 67.83 Favored 'General case' 0 C--N 1.406 3.057 0 C-N-CA 125.954 1.701 . . . . 0.0 113.382 179.668 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.33 52.55 0.22 Allowed Glycine 1 C--N 1.403 4.277 0 O-C-N 125.975 2.047 . . . . 0.0 113.863 179.184 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.38 143.25 43.91 Favored 'General case' 0 C--N 1.399 2.724 0 O-C-N 126.217 1.775 . . . . 0.0 111.457 179.372 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.4 p -130.27 127.94 40.55 Favored 'General case' 0 C--N 1.395 2.57 0 O-C-N 125.601 1.813 . . . . 0.0 110.699 179.654 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.79 135.68 8.49 Favored 'Isoleucine or valine' 0 N--CA 1.523 3.186 0 C-N-CA 126.473 1.909 . . . . 0.0 111.154 -179.344 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.7 p -85.8 142.76 28.71 Favored 'General case' 0 N--CA 1.51 2.531 0 O-C-N 125.962 2.039 . . . . 0.0 112.074 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.403 ' HB3' HG12 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -107.68 110.11 21.88 Favored 'General case' 0 C--N 1.397 2.635 0 O-C-N 125.958 2.036 . . . . 0.0 106.933 177.06 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -129.58 142.86 50.66 Favored 'General case' 0 C--N 1.396 2.588 0 O-C-N 125.26 1.6 . . . . 0.0 112.408 -176.828 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.924 0 O-C-N 125.667 1.855 . . . . 0.0 111.872 -179.965 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.2 ttm . . . . . 0 C--O 1.274 2.365 0 N-CA-C 112.153 0.427 . . . . 0.0 112.153 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.0 mt-30 -128.99 129.03 44.86 Favored 'General case' 0 C--N 1.394 2.535 0 O-C-N 125.926 2.016 . . . . 0.0 110.292 178.512 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.32 119.93 1.81 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.54 0 O-C-N 125.623 1.827 . . . . 0.0 109.153 -179.441 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -91.48 144.34 25.66 Favored 'General case' 0 C--N 1.39 2.339 0 O-C-N 126.08 2.112 . . . . 0.0 113.127 -177.389 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -143.87 131.35 17.67 Favored 'Isoleucine or valine' 0 N--CA 1.516 2.87 0 O-C-N 125.914 2.008 . . . . 0.0 110.77 179.447 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.2 tttt -118.65 144.39 46.2 Favored 'General case' 0 C--N 1.393 2.495 0 O-C-N 126.038 2.086 . . . . 0.0 112.477 -179.306 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.4 p -112.45 144.67 41.51 Favored 'General case' 0 N--CA 1.512 2.627 0 O-C-N 126.118 2.136 . . . . 0.0 111.291 179.493 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.0 -17.04 64.42 Favored 'General case' 0 N--CA 1.524 3.275 0 C-N-CA 126.22 1.808 . . . . 0.0 114.417 -179.766 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.49 -36.84 76.89 Favored 'General case' 0 C--N 1.407 3.095 0 C-N-CA 126.207 1.803 . . . . 0.0 113.322 178.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.55 51.28 0.5 Allowed Glycine 1 C--N 1.404 4.313 0 O-C-N 125.966 2.041 . . . . 0.0 113.997 178.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.3 pttp -143.77 133.29 23.49 Favored 'General case' 0 N--CA 1.518 2.965 0 O-C-N 126.108 1.711 . . . . 0.0 111.177 179.281 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -115.96 131.9 56.8 Favored 'General case' 0 C--N 1.394 2.512 0 O-C-N 125.902 2.001 . . . . 0.0 111.043 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.38 138.36 14.22 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.244 0 O-C-N 125.602 1.814 . . . . 0.0 111.623 -179.369 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 16.3 p -85.88 142.19 29.05 Favored 'General case' 0 C--N 1.395 2.554 0 O-C-N 125.92 2.013 . . . . 0.0 111.786 179.563 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -111.46 107.68 16.97 Favored 'General case' 0 C--O 1.281 2.741 0 O-C-N 125.929 2.018 . . . . 0.0 107.354 177.47 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -127.07 143.26 51.32 Favored 'General case' 0 C--N 1.394 2.534 0 O-C-N 125.319 1.637 . . . . 0.0 112.415 -176.815 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.396 2.614 0 O-C-N 125.852 1.97 . . . . 0.0 110.087 -179.981 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 6.6 ptm . . . . . 0 N--CA 1.508 2.439 0 N-CA-C 112.34 0.496 . . . . 0.0 112.34 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 -122.37 128.42 50.96 Favored 'General case' 0 C--N 1.394 2.502 0 O-C-N 126.217 2.198 . . . . 0.0 110.169 178.842 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.593 HD11 HD22 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.37 122.88 2.57 Favored 'Isoleucine or valine' 0 N--CA 1.511 2.591 0 O-C-N 125.741 1.9 . . . . 0.0 109.88 -179.619 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.4 m-85 -87.69 144.0 26.88 Favored 'General case' 0 C--N 1.39 2.334 0 O-C-N 126.3 2.25 . . . . 0.0 112.461 -178.228 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -139.78 132.34 35.01 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.877 0 O-C-N 125.723 1.89 . . . . 0.0 111.243 179.752 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 6.9 tttt -126.76 144.4 50.96 Favored 'General case' 0 C--N 1.395 2.56 0 O-C-N 126.051 2.094 . . . . 0.0 112.273 -179.503 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.0 p -119.21 145.73 45.79 Favored 'General case' 0 N--CA 1.513 2.699 0 O-C-N 126.037 2.085 . . . . 0.0 111.347 179.456 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -65.94 -19.54 65.9 Favored 'General case' 0 N--CA 1.525 3.292 0 C-N-CA 126.184 1.794 . . . . 0.0 114.436 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -71.86 -39.32 69.75 Favored 'General case' 0 C--N 1.407 3.106 0 C-N-CA 126.0 1.72 . . . . 0.0 113.157 179.125 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 124.14 55.06 0.18 Allowed Glycine 1 C--N 1.404 4.347 0 O-C-N 125.997 2.061 . . . . 0.0 113.611 179.024 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mtpt -137.97 143.17 40.57 Favored 'General case' 0 C--N 1.4 2.781 0 O-C-N 126.176 1.75 . . . . 0.0 111.699 179.648 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -137.17 128.66 28.41 Favored 'General case' 0 C--N 1.395 2.583 0 O-C-N 125.633 1.833 . . . . 0.0 110.047 179.017 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -147.82 137.64 16.54 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.243 0 O-C-N 125.412 1.695 . . . . 0.0 112.045 -178.687 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.1 p -99.55 143.38 29.86 Favored 'General case' 0 N--CA 1.51 2.55 0 O-C-N 126.168 2.168 . . . . 0.0 111.454 179.241 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.593 HD22 HD11 ' A' ' 3' ' ' ILE . 0.2 OUTLIER -102.4 101.15 11.35 Favored 'General case' 0 C--O 1.28 2.698 0 O-C-N 125.788 1.93 . . . . 0.0 107.746 177.751 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 14.4 mt-10 -124.69 144.04 50.43 Favored 'General case' 0 C--N 1.393 2.476 0 CA-C-N 113.534 -1.666 . . . . 0.0 112.369 -176.937 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.396 2.63 0 O-C-N 125.715 1.884 . . . . 0.0 110.184 -179.96 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 ttm . . . . . 0 C--O 1.273 2.336 0 N-CA-C 112.234 0.457 . . . . 0.0 112.234 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -130.36 128.35 41.26 Favored 'General case' 0 C--N 1.396 2.593 0 O-C-N 125.877 1.986 . . . . 0.0 109.794 178.505 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.23 120.15 1.89 Allowed 'Isoleucine or valine' 0 N--CA 1.509 2.483 0 O-C-N 125.973 2.045 . . . . 0.0 108.919 -179.743 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 -86.87 139.86 30.24 Favored 'General case' 0 C--N 1.39 2.329 0 O-C-N 126.011 2.069 . . . . 0.0 113.062 -177.387 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 7.3 p -136.32 123.2 32.09 Favored 'Isoleucine or valine' 0 C--N 1.4 2.762 0 O-C-N 126.006 2.066 . . . . 0.0 108.853 179.65 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -115.47 143.99 44.5 Favored 'General case' 0 C--N 1.391 2.398 0 O-C-N 126.199 2.187 . . . . 0.0 112.374 -179.376 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 5.5 p -114.93 144.63 43.26 Favored 'General case' 0 N--CA 1.51 2.563 0 O-C-N 126.062 2.101 . . . . 0.0 111.412 179.562 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -66.05 -16.89 64.31 Favored 'General case' 0 N--CA 1.524 3.267 0 C-N-CA 126.264 1.826 . . . . 0.0 114.458 -179.668 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.59 -36.89 76.66 Favored 'General case' 0 C--N 1.407 3.07 0 C-N-CA 126.173 1.789 . . . . 0.0 113.347 179.046 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.99 51.02 0.49 Allowed Glycine 1 C--N 1.403 4.261 0 O-C-N 126.062 2.101 . . . . 0.0 114.077 178.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.8 pttt -143.67 132.69 22.88 Favored 'General case' 0 N--CA 1.519 2.998 0 C-N-CA 125.941 1.696 . . . . 0.0 111.041 179.288 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.8 p -116.4 133.91 55.47 Favored 'General case' 0 N--CA 1.509 2.503 0 O-C-N 125.857 1.973 . . . . 0.0 111.22 -179.867 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -149.82 136.59 12.84 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.253 0 O-C-N 125.681 1.863 . . . . 0.0 111.522 -179.528 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 18.6 p -88.7 142.71 27.45 Favored 'General case' 0 N--CA 1.511 2.604 0 O-C-N 125.999 2.062 . . . . 0.0 111.577 179.683 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -109.79 104.1 13.01 Favored 'General case' 0 C--O 1.283 2.828 0 O-C-N 125.773 1.921 . . . . 0.0 107.353 177.347 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -125.24 143.23 51.05 Favored 'General case' 0 C--N 1.394 2.513 0 CA-C-N 113.597 -1.638 . . . . 0.0 112.327 -176.797 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.397 2.644 0 O-C-N 125.752 1.907 . . . . 0.0 110.14 179.927 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.6 ttm . . . . . 0 C--O 1.274 2.376 0 N-CA-C 112.151 0.426 . . . . 0.0 112.151 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 -129.97 129.01 43.24 Favored 'General case' 0 C--N 1.395 2.573 0 O-C-N 125.92 2.013 . . . . 0.0 110.258 178.625 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -148.68 119.13 1.24 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.563 0 C-N-CA 126.476 1.91 . . . . 0.0 108.946 -179.691 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.2 m-85 -88.12 143.42 27.08 Favored 'General case' 0 C--N 1.389 2.309 0 O-C-N 126.102 2.126 . . . . 0.0 113.571 -177.05 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -144.82 127.27 10.21 Favored 'Isoleucine or valine' 0 N--CA 1.513 2.68 0 O-C-N 126.111 2.132 . . . . 0.0 109.859 179.094 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.617 ' HG2' HG22 ' A' ' 12' ' ' THR . 63.5 mttt -122.16 143.18 49.72 Favored 'General case' 0 C--N 1.391 2.412 0 O-C-N 125.894 1.996 . . . . 0.0 112.627 -178.622 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 3.5 p -89.71 -29.43 18.74 Favored 'General case' 0 N--CA 1.513 2.719 0 O-C-N 125.837 1.961 . . . . 0.0 112.236 179.26 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 75.78 -9.34 1.45 Allowed 'General case' 1 N--CA 1.547 4.418 0 C-N-CA 128.734 2.814 . . . . 0.0 113.134 -179.804 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -72.72 -36.96 67.91 Favored 'General case' 0 C--N 1.407 3.067 0 C-N-CA 126.191 1.797 . . . . 0.0 113.058 178.4 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 168.68 -51.0 0.22 Allowed Glycine 1 C--N 1.405 4.415 0 O-C-N 125.891 1.994 . . . . 0.0 114.107 179.486 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.65 145.75 42.97 Favored 'General case' 0 N--CA 1.521 3.104 0 C-N-CA 126.179 1.792 . . . . 0.0 113.648 -178.899 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.617 HG22 ' HG2' ' A' ' 6' ' ' LYS . 8.2 p -136.65 132.8 35.49 Favored 'General case' 0 C--N 1.397 2.652 0 O-C-N 125.896 1.998 . . . . 0.0 110.428 179.207 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -148.85 139.86 17.13 Favored 'Isoleucine or valine' 0 N--CA 1.527 3.422 0 O-C-N 125.252 1.595 . . . . 0.0 112.445 -178.997 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 11.5 p -87.26 143.19 27.39 Favored 'General case' 0 C--N 1.396 2.62 0 O-C-N 126.131 2.144 . . . . 0.0 111.564 179.07 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -108.29 106.78 17.1 Favored 'General case' 0 C--O 1.28 2.695 0 O-C-N 125.777 1.923 . . . . 0.0 107.512 177.287 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -125.97 143.5 51.07 Favored 'General case' 0 C--N 1.395 2.545 0 O-C-N 125.314 1.634 . . . . 0.0 112.403 -176.781 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 9.9 p . . . . . 0 C--N 1.397 2.639 0 O-C-N 125.71 1.881 . . . . 0.0 110.137 179.981 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.3 ttm . . . . . 0 C--O 1.271 2.219 0 N-CA-C 112.321 0.489 . . . . 0.0 112.321 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -133.88 129.02 35.79 Favored 'General case' 0 C--O 1.282 2.784 0 O-C-N 125.836 1.96 . . . . 0.0 109.229 178.701 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . 0.287 0.3 OUTLIER -122.99 116.26 48.19 Favored 'Isoleucine or valine' 0 C--N 1.388 2.265 0 O-C-N 125.738 1.899 . . . . 0.0 110.145 -178.856 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -99.92 138.62 36.74 Favored 'General case' 0 C--N 1.391 2.373 0 O-C-N 126.113 2.133 . . . . 0.0 112.622 -178.127 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 8.6 p -134.4 124.52 45.39 Favored 'Isoleucine or valine' 0 C--N 1.399 2.723 0 O-C-N 126.02 2.075 . . . . 0.0 109.24 179.916 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 8.8 tttt -113.43 143.41 44.53 Favored 'General case' 0 C--N 1.391 2.376 0 O-C-N 126.374 2.296 . . . . 0.0 112.199 -179.687 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.7 p -118.79 145.56 45.51 Favored 'General case' 0 N--CA 1.511 2.592 0 O-C-N 125.967 2.042 . . . . 0.0 111.366 179.709 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.34 -17.47 64.78 Favored 'General case' 0 N--CA 1.523 3.198 0 C-N-CA 126.19 1.796 . . . . 0.0 114.291 179.873 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -71.91 -39.08 69.76 Favored 'General case' 0 C--N 1.407 3.096 0 C-N-CA 126.157 1.783 . . . . 0.0 113.178 179.126 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.95 57.58 0.2 Allowed Glycine 1 C--N 1.404 4.34 0 O-C-N 125.92 2.013 . . . . 0.0 113.45 179.101 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 32.0 mttm -136.16 143.41 44.45 Favored 'General case' 0 C--N 1.397 2.637 0 O-C-N 126.32 1.835 . . . . 0.0 111.812 179.456 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -140.49 116.16 10.21 Favored 'General case' 0 C--N 1.398 2.705 0 O-C-N 125.502 1.751 . . . . 0.0 109.287 178.548 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -150.78 138.09 13.52 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.266 0 C-N-CA 126.223 1.809 . . . . 0.0 111.554 -178.321 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.0 t -115.62 146.59 41.66 Favored 'General case' 0 C--N 1.392 2.414 0 O-C-N 126.104 2.127 . . . . 0.0 112.383 179.18 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.3 134.0 55.52 Favored 'General case' 0 C--O 1.276 2.458 0 O-C-N 126.445 2.341 . . . . 0.0 110.718 179.212 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 14.9 mt-10 -129.38 142.34 50.83 Favored 'General case' 0 C--N 1.394 2.528 0 O-C-N 125.639 1.837 . . . . 0.0 112.076 -178.978 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.945 0 O-C-N 125.738 1.899 . . . . 0.0 111.865 -179.96 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.2 ttm . . . . . 0 C--O 1.273 2.326 0 N-CA-C 112.207 0.447 . . . . 0.0 112.207 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -129.74 128.45 42.47 Favored 'General case' 0 C--N 1.396 2.605 0 O-C-N 125.953 2.033 . . . . 0.0 110.134 178.716 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.401 HD12 ' HB3' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -147.7 119.3 1.57 Allowed 'Isoleucine or valine' 0 N--CA 1.511 2.608 0 O-C-N 125.671 1.857 . . . . 0.0 109.063 -179.41 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 5.3 m-85 -89.36 143.13 27.06 Favored 'General case' 0 C--N 1.39 2.327 0 O-C-N 126.09 2.119 . . . . 0.0 113.052 -177.367 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 8.7 p -133.64 123.49 45.87 Favored 'Isoleucine or valine' 0 C--N 1.399 2.722 0 O-C-N 126.005 2.066 . . . . 0.0 109.17 179.537 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 3.8 tttp -117.56 143.93 45.62 Favored 'General case' 0 C--N 1.391 2.376 0 O-C-N 126.313 2.258 . . . . 0.0 112.404 -179.388 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.1 p -114.21 144.73 42.72 Favored 'General case' 0 C--N 1.395 2.565 0 O-C-N 125.939 2.024 . . . . 0.0 111.425 179.603 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -68.93 -20.06 64.21 Favored 'General case' 0 N--CA 1.522 3.155 0 C-N-CA 126.109 1.764 . . . . 0.0 114.193 -179.915 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.99 -37.35 72.7 Favored 'General case' 0 C--N 1.406 3.06 0 C-N-CA 126.147 1.779 . . . . 0.0 113.372 179.25 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.2 52.11 0.22 Allowed Glycine 1 C--N 1.404 4.34 0 O-C-N 125.986 2.054 . . . . 0.0 113.952 178.997 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.97 142.57 42.6 Favored 'General case' 0 C--N 1.401 2.808 0 O-C-N 126.13 1.723 . . . . 0.0 111.597 179.236 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.6 p -134.84 128.01 31.88 Favored 'General case' 0 C--N 1.395 2.558 0 O-C-N 125.58 1.8 . . . . 0.0 110.531 179.415 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.78 137.77 11.82 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.313 0 C-N-CA 126.352 1.861 . . . . 0.0 111.397 -179.164 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 16.4 p -85.52 142.67 29.01 Favored 'General case' 0 C--N 1.396 2.602 0 O-C-N 125.938 2.024 . . . . 0.0 111.899 179.721 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.401 ' HB3' HD12 ' A' ' 3' ' ' ILE . 0.1 OUTLIER -113.75 107.16 15.38 Favored 'General case' 0 C--O 1.282 2.785 0 O-C-N 125.958 2.036 . . . . 0.0 107.379 177.569 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -126.18 143.31 51.18 Favored 'General case' 0 C--N 1.393 2.492 0 O-C-N 125.263 1.602 . . . . 0.0 112.383 -176.775 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.517 2.921 0 O-C-N 125.783 1.927 . . . . 0.0 111.826 -179.942 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.9 ptm . . . . . 0 N--CA 1.508 2.439 0 N-CA-C 112.295 0.48 . . . . 0.0 112.295 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 28.3 mt-30 -120.1 129.71 54.31 Favored 'General case' 0 C--O 1.278 2.581 0 O-C-N 126.247 2.217 . . . . 0.0 110.075 178.434 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -142.88 120.84 7.03 Favored 'Isoleucine or valine' 0 N--CA 1.507 2.389 0 O-C-N 125.703 1.877 . . . . 0.0 109.493 -179.212 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -103.24 143.51 32.55 Favored 'General case' 0 C--N 1.392 2.421 0 O-C-N 126.148 2.155 . . . . 0.0 113.198 -177.469 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.6 m -141.71 125.16 15.6 Favored 'Isoleucine or valine' 0 N--CA 1.51 2.551 0 O-C-N 126.048 2.092 . . . . 0.0 109.532 179.073 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.581 ' HG2' HG22 ' A' ' 12' ' ' THR . 47.1 mttt -113.55 141.76 46.78 Favored 'General case' 0 C--N 1.392 2.429 0 O-C-N 125.828 1.955 . . . . 0.0 112.64 -178.207 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.3 p -92.73 -32.62 14.64 Favored 'General case' 0 N--CA 1.517 2.879 0 O-C-N 126.048 2.093 . . . . 0.0 112.48 -179.896 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 77.42 -10.31 1.37 Allowed 'General case' 1 N--CA 1.548 4.436 0 C-N-CA 128.818 2.847 . . . . 0.0 112.811 -179.005 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -72.88 -37.62 67.25 Favored 'General case' 0 C--N 1.407 3.087 0 C-N-CA 126.251 1.82 . . . . 0.0 113.022 178.192 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 144.3 37.15 0.07 OUTLIER Glycine 1 C--N 1.406 4.427 0 O-C-N 125.925 2.016 . . . . 0.0 115.065 178.873 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.0 pttt -150.45 137.34 19.2 Favored 'General case' 0 N--CA 1.527 3.395 0 C-N-CA 126.19 1.796 . . . . 0.0 111.533 179.178 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.581 HG22 ' HG2' ' A' ' 6' ' ' LYS . 11.8 p -133.67 131.44 39.52 Favored 'General case' 0 N--CA 1.511 2.578 0 O-C-N 125.771 1.919 . . . . 0.0 110.719 179.562 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -149.03 140.91 17.7 Favored 'Isoleucine or valine' 0 N--CA 1.526 3.33 0 O-C-N 125.502 1.751 . . . . 0.0 112.44 -179.026 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 9.7 t -118.76 143.78 46.68 Favored 'General case' 0 C--N 1.395 2.556 0 O-C-N 126.181 2.175 . . . . 0.0 111.162 178.006 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -105.5 127.74 53.18 Favored 'General case' 0 C--O 1.274 2.359 0 O-C-N 126.404 2.315 . . . . 0.0 110.633 179.507 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 11.5 mt-10 -135.79 144.3 45.69 Favored 'General case' 0 C--N 1.4 2.761 0 O-C-N 125.746 1.904 . . . . 0.0 111.842 -178.651 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.7 m . . . . . 0 N--CA 1.519 2.995 0 O-C-N 125.482 1.739 . . . . 0.0 111.853 179.934 . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 1.5 tpp . . . . . 0 C--O 1.274 2.353 0 N-CA-C 112.347 0.499 . . . . 0.0 112.347 . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -128.18 127.91 43.81 Favored 'General case' 0 C--N 1.395 2.55 0 O-C-N 125.87 1.981 . . . . 0.0 109.906 178.819 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.87 120.94 1.81 Allowed 'Isoleucine or valine' 0 N--CA 1.511 2.597 0 O-C-N 125.771 1.919 . . . . 0.0 109.179 -179.678 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -87.35 141.59 28.52 Favored 'General case' 0 C--N 1.389 2.309 0 O-C-N 126.15 2.156 . . . . 0.0 112.975 -177.5 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -146.09 131.67 12.85 Favored 'Isoleucine or valine' 0 N--CA 1.517 2.891 0 O-C-N 125.943 2.027 . . . . 0.0 110.7 179.652 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.409 ' HG3' HG22 ' A' ' 12' ' ' THR . 0.2 OUTLIER -113.51 143.76 43.99 Favored 'General case' 0 C--N 1.393 2.498 0 O-C-N 125.978 2.049 . . . . 0.0 112.484 -179.339 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -100.86 143.61 30.8 Favored 'General case' 0 C--N 1.396 2.588 0 O-C-N 125.956 2.035 . . . . 0.0 111.01 179.728 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.34 -26.58 63.82 Favored 'General case' 0 N--CA 1.522 3.138 0 C-N-CA 126.224 1.81 . . . . 0.0 114.106 -179.829 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -71.7 -37.23 70.7 Favored 'General case' 0 C--N 1.404 2.977 0 C-N-CA 126.061 1.744 . . . . 0.0 113.327 179.661 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 126.52 53.75 0.15 Allowed Glycine 1 C--N 1.403 4.287 0 O-C-N 126.046 2.091 . . . . 0.0 113.374 179.247 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 62.7 mttt -135.84 144.61 45.75 Favored 'General case' 0 C--N 1.4 2.794 0 O-C-N 126.238 1.787 . . . . 0.0 111.775 179.763 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.409 HG22 ' HG3' ' A' ' 6' ' ' LYS . 7.2 p -134.76 125.99 28.05 Favored 'General case' 0 C--N 1.396 2.623 0 O-C-N 125.502 1.751 . . . . 0.0 110.15 179.205 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -153.56 138.68 10.67 Favored 'Isoleucine or valine' 0 N--CA 1.518 2.96 0 C-N-CA 126.305 1.842 . . . . 0.0 111.797 -178.9 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 15.4 p -87.15 142.37 27.96 Favored 'General case' 0 N--CA 1.511 2.599 0 O-C-N 126.02 2.075 . . . . 0.0 111.533 179.363 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -105.54 104.46 14.19 Favored 'General case' 0 C--O 1.282 2.811 0 O-C-N 125.788 1.93 . . . . 0.0 107.616 177.68 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -126.31 143.16 51.26 Favored 'General case' 0 C--N 1.395 2.545 0 CA-C-N 113.597 -1.638 . . . . 0.0 112.309 -177.015 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.5 m . . . . . 0 N--CA 1.519 2.992 0 O-C-N 125.711 1.882 . . . . 0.0 111.78 179.964 . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.274 2.371 0 N-CA-C 112.256 0.465 . . . . 0.0 112.256 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 32.3 mt-30 -128.94 128.79 44.47 Favored 'General case' 0 C--O 1.277 2.534 0 O-C-N 125.874 1.984 . . . . 0.0 110.092 178.504 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -144.81 121.54 4.45 Favored 'Isoleucine or valine' 0 N--CA 1.508 2.433 0 O-C-N 125.703 1.877 . . . . 0.0 109.638 -179.189 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -104.58 143.66 32.75 Favored 'General case' 0 C--N 1.39 2.363 0 O-C-N 126.207 2.192 . . . . 0.0 112.971 -177.654 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -131.95 129.5 60.67 Favored 'Isoleucine or valine' 0 N--CA 1.512 2.66 0 O-C-N 125.885 1.991 . . . . 0.0 110.532 179.434 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 5.8 tttt -117.43 143.53 45.92 Favored 'General case' 0 C--N 1.393 2.475 0 O-C-N 126.073 2.108 . . . . 0.0 112.43 -179.073 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 11.0 p -123.23 145.31 48.76 Favored 'General case' 0 N--CA 1.51 2.566 0 O-C-N 126.091 2.119 . . . . 0.0 111.242 179.491 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -66.77 -19.47 65.75 Favored 'General case' 0 N--CA 1.523 3.182 0 C-N-CA 126.055 1.742 . . . . 0.0 114.285 179.983 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -72.88 -38.7 66.89 Favored 'General case' 0 C--N 1.406 3.055 0 C-N-CA 126.146 1.778 . . . . 0.0 113.037 179.027 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 123.49 53.3 0.2 Allowed Glycine 1 C--N 1.405 4.381 0 O-C-N 126.017 2.073 . . . . 0.0 113.946 178.865 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -137.96 141.64 40.51 Favored 'General case' 0 C--N 1.402 2.854 0 O-C-N 126.149 1.735 . . . . 0.0 111.755 179.189 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.1 p -139.68 129.68 24.95 Favored 'General case' 0 C--N 1.396 2.595 0 O-C-N 125.636 1.835 . . . . 0.0 110.304 179.334 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -148.82 139.3 16.74 Favored 'Isoleucine or valine' 0 N--CA 1.525 3.283 0 O-C-N 125.519 1.762 . . . . 0.0 112.118 -179.055 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 10.0 t -119.92 145.2 46.94 Favored 'General case' 0 N--CA 1.508 2.452 0 O-C-N 126.233 2.208 . . . . 0.0 111.653 178.769 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -113.74 130.89 56.37 Favored 'General case' 0 C--O 1.276 2.492 0 O-C-N 126.388 2.305 . . . . 0.0 110.447 179.149 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 17.0 mt-10 -127.73 142.53 51.3 Favored 'General case' 0 C--N 1.394 2.529 0 O-C-N 125.69 1.869 . . . . 0.0 112.297 -178.536 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 2.6 m . . . . . 0 N--CA 1.518 2.949 0 O-C-N 125.681 1.863 . . . . 0.0 111.759 -179.849 . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.274 2.344 0 N-CA-C 112.234 0.457 . . . . 0.0 112.234 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 2' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -128.71 128.49 44.17 Favored 'General case' 0 C--N 1.395 2.563 0 O-C-N 125.91 2.006 . . . . 0.0 110.249 178.693 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -147.94 116.92 1.16 Allowed 'Isoleucine or valine' 0 N--CA 1.51 2.57 0 O-C-N 125.666 1.854 . . . . 0.0 109.118 -179.712 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -87.78 144.68 26.48 Favored 'General case' 0 C--N 1.389 2.315 0 O-C-N 126.07 2.106 . . . . 0.0 113.275 -177.215 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 2.5 m -138.16 130.74 40.06 Favored 'Isoleucine or valine' 0 N--CA 1.514 2.751 0 O-C-N 125.961 2.038 . . . . 0.0 110.732 179.367 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . . . . . . . . . 7.5 tttt -124.84 144.46 50.29 Favored 'General case' 0 C--N 1.393 2.47 0 O-C-N 126.041 2.088 . . . . 0.0 112.536 -179.22 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 9.1 p -117.37 144.38 45.0 Favored 'General case' 0 N--CA 1.511 2.598 0 O-C-N 126.03 2.081 . . . . 0.0 111.27 179.478 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -69.26 -19.68 63.93 Favored 'General case' 0 N--CA 1.522 3.134 0 C-N-CA 126.108 1.763 . . . . 0.0 114.114 -179.93 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 9' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.67 -37.41 73.67 Favored 'General case' 0 C--N 1.406 3.045 0 C-N-CA 126.143 1.777 . . . . 0.0 113.371 179.197 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 122.9 52.08 0.21 Allowed Glycine 1 C--N 1.404 4.316 0 O-C-N 126.042 2.089 . . . . 0.0 113.955 178.935 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -137.59 141.79 41.3 Favored 'General case' 0 C--N 1.401 2.844 0 O-C-N 126.108 1.711 . . . . 0.0 111.554 179.172 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 7.4 p -137.13 127.69 26.84 Favored 'General case' 0 C--N 1.396 2.59 0 O-C-N 125.616 1.823 . . . . 0.0 110.302 179.445 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -151.39 138.32 13.03 Favored 'Isoleucine or valine' 0 N--CA 1.524 3.231 0 C-N-CA 126.271 1.828 . . . . 0.0 111.789 -179.131 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 12.9 p -89.18 142.76 27.37 Favored 'General case' 0 C--O 1.277 2.521 0 O-C-N 126.049 2.093 . . . . 0.0 111.551 179.15 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -110.46 107.2 16.79 Favored 'General case' 0 C--O 1.282 2.775 0 O-C-N 125.842 1.964 . . . . 0.0 107.602 177.585 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -126.63 143.72 51.13 Favored 'General case' 0 C--N 1.393 2.492 0 O-C-N 125.407 1.692 . . . . 0.0 112.372 -176.822 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 17' ' ' VAL . . . . . . . . . . . . . 10.0 p . . . . . 0 C--N 1.397 2.647 0 O-C-N 125.741 1.9 . . . . 0.0 110.058 179.92 . . . . . . . . 0 0 . 1 stop_ save_