data_1pbz_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 1pbz _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.495 1.805 0 N-CA-C 115.195 1.554 . . . . 0.0 115.195 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 33.4 mt-10 -60.83 -45.13 95.67 Favored 'General case' 0 CA--C 1.582 2.194 0 O-C-N 120.722 -1.236 . . . . 0.0 112.309 165.081 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.21 -48.68 70.77 Favored 'General case' 0 N--CA 1.492 1.663 0 CA-C-O 117.343 -1.313 . . . . 0.0 113.299 166.539 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.11 -42.11 80.22 Favored 'General case' 0 CA--C 1.567 1.62 0 N-CA-C 116.061 1.875 . . . . 0.0 116.061 168.91 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 19.0 tptm -58.74 -42.7 89.44 Favored 'General case' 0 N--CA 1.495 1.794 0 N-CA-C 114.242 1.201 . . . . 0.0 114.242 169.188 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.1 -44.6 97.11 Favored 'General case' 0 CA--C 1.569 1.702 0 N-CA-C 114.772 1.397 . . . . 0.0 114.772 166.165 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 27.2 m170 -53.4 -58.34 7.44 Favored 'General case' 0 CA--C 1.576 1.946 0 CA-C-O 116.826 -1.559 . . . . 0.0 113.856 170.158 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.88 -49.41 59.35 Favored 'General case' 0 CA--C 1.571 1.752 0 N-CA-C 116.897 2.184 . . . . 0.0 116.897 165.672 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.505 2.284 0 N-CA-C 115.892 1.812 . . . . 0.0 115.892 176.339 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.569 1.686 0 N-CA-C 114.894 1.442 . . . . 0.0 114.894 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 53.6 mm-40 -61.79 -43.01 99.7 Favored 'General case' 0 CA--C 1.577 2.008 0 CA-C-N 119.779 1.172 . . . . 0.0 113.014 165.327 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.97 -48.15 73.63 Favored 'General case' 0 N--CA 1.494 1.725 0 CA-C-O 117.118 -1.42 . . . . 0.0 112.671 166.57 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.07 -44.94 79.4 Favored 'General case' 0 CA--C 1.577 2.018 0 N-CA-C 117.354 2.353 . . . . 0.0 117.354 169.069 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 77.9 tttt -55.95 -44.54 78.53 Favored 'General case' 0 N--CA 1.502 2.139 0 N-CA-C 113.965 1.098 . . . . 0.0 113.965 168.784 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.59 -40.78 96.02 Favored 'General case' 0 CA--C 1.571 1.787 0 N-CA-C 116.798 2.148 . . . . 0.0 116.798 166.324 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 32.7 m170 -56.9 -57.61 11.74 Favored 'General case' 0 CA--C 1.57 1.719 0 CA-C-O 116.018 -1.944 . . . . 0.0 112.251 169.742 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -47.69 -50.51 24.74 Favored 'General case' 0 CA--C 1.575 1.912 0 CA-C-N 122.084 2.22 . . . . 0.0 116.235 165.412 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 12.0 ttmm . . . . . 0 N--CA 1.504 2.255 0 N-CA-C 115.894 1.813 . . . . 0.0 115.894 172.04 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.488 1.447 0 N-CA-C 117.158 2.281 . . . . 0.0 117.158 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 21.0 mm-40 -65.2 -37.22 86.62 Favored 'General case' 0 CA--C 1.58 2.101 0 CA-C-N 121.345 1.884 . . . . 0.0 113.163 166.888 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.5 -52.49 65.19 Favored 'General case' 0 N--CA 1.494 1.764 0 CA-C-O 117.243 -1.361 . . . . 0.0 112.11 165.348 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -41.78 73.89 Favored 'General case' 0 CA--C 1.573 1.851 0 N-CA-C 116.497 2.036 . . . . 0.0 116.497 169.313 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 22.8 tptm -57.08 -44.74 83.43 Favored 'General case' 0 N--CA 1.492 1.668 0 N-CA-C 114.037 1.125 . . . . 0.0 114.037 168.879 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.29 -42.01 97.94 Favored 'General case' 0 CA--C 1.57 1.749 0 N-CA-C 114.802 1.408 . . . . 0.0 114.802 166.28 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.277 27.7 m170 -58.11 -49.65 76.2 Favored 'General case' 0 CA--C 1.586 2.329 0 N-CA-C 115.19 1.552 . . . . 0.0 115.19 170.194 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.73 -49.39 77.77 Favored 'General case' 0 CA--C 1.572 1.795 0 N-CA-C 115.68 1.733 . . . . 0.0 115.68 165.098 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.507 2.382 0 N-CA-C 115.04 1.496 . . . . 0.0 115.04 170.906 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.488 1.447 0 N-CA-C 117.158 2.281 . . . . 0.0 117.158 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 21.0 mm-40 -65.2 -37.22 86.62 Favored 'General case' 0 CA--C 1.58 2.101 0 CA-C-N 121.345 1.884 . . . . 0.0 113.163 166.888 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.5 -52.49 65.19 Favored 'General case' 0 N--CA 1.494 1.764 0 CA-C-O 117.243 -1.361 . . . . 0.0 112.11 165.348 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -41.78 73.89 Favored 'General case' 0 CA--C 1.573 1.851 0 N-CA-C 116.497 2.036 . . . . 0.0 116.497 169.313 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 22.8 tptm -57.08 -44.74 83.43 Favored 'General case' 0 N--CA 1.492 1.668 0 N-CA-C 114.037 1.125 . . . . 0.0 114.037 168.879 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.29 -42.01 97.94 Favored 'General case' 0 CA--C 1.57 1.749 0 N-CA-C 114.802 1.408 . . . . 0.0 114.802 166.28 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.277 27.7 m170 -58.11 -49.65 76.2 Favored 'General case' 0 CA--C 1.586 2.329 0 N-CA-C 115.19 1.552 . . . . 0.0 115.19 170.194 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.73 -49.39 77.77 Favored 'General case' 0 CA--C 1.572 1.795 0 N-CA-C 115.68 1.733 . . . . 0.0 115.68 165.098 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.507 2.382 0 N-CA-C 115.04 1.496 . . . . 0.0 115.04 170.906 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.494 1.758 0 N-CA-C 116.142 1.905 . . . . 0.0 116.142 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . 0.442 ' CD ' ' HZ3' ' A' ' 7' ' ' LYS . 26.4 mm-40 -62.22 -45.4 93.53 Favored 'General case' 0 CA--C 1.58 2.107 0 O-C-N 121.275 -0.891 . . . . 0.0 113.132 165.398 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.27 -47.81 74.95 Favored 'General case' 0 N--CA 1.494 1.766 0 CA-C-O 116.969 -1.491 . . . . 0.0 113.075 166.456 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.36 -41.41 76.12 Favored 'General case' 0 CA--C 1.574 1.896 0 N-CA-C 116.749 2.129 . . . . 0.0 116.749 169.069 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.442 ' HZ3' ' CD ' ' A' ' 4' ' ' GLU . 14.4 tttm -57.0 -46.72 82.09 Favored 'General case' 0 N--CA 1.5 2.058 0 CA-C-N 119.277 0.944 . . . . 0.0 113.519 168.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.2 -42.11 94.43 Favored 'General case' 0 CA--C 1.573 1.85 0 N-CA-C 115.174 1.546 . . . . 0.0 115.174 166.06 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 31.7 m170 -54.96 -50.24 69.39 Favored 'General case' 0 CA--C 1.575 1.929 0 CA-C-O 116.884 -1.531 . . . . 0.0 114.841 169.45 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.81 -54.07 43.58 Favored 'General case' 0 CA--C 1.574 1.898 0 CA-C-N 121.537 1.971 . . . . 0.0 115.924 165.237 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.6 tmpt? . . . . . 0 N--CA 1.51 2.545 0 N-CA-C 115.796 1.776 . . . . 0.0 115.796 173.557 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 1.713 0 N-CA-C 117.085 2.254 . . . . 0.0 117.085 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -62.77 -44.12 97.03 Favored 'General case' 0 CA--C 1.573 1.837 0 O-C-N 120.537 -1.352 . . . . 0.0 113.04 166.304 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.25 -51.16 67.52 Favored 'General case' 0 N--CA 1.489 1.479 0 CA-C-O 116.377 -1.773 . . . . 0.0 112.231 166.28 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -54.41 -42.84 70.94 Favored 'General case' 0 CA--C 1.575 1.921 0 N-CA-C 117.123 2.268 . . . . 0.0 117.123 169.441 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 16.8 ttmm -56.93 -48.27 78.67 Favored 'General case' 0 N--CA 1.5 2.058 0 CA-C-N 119.789 1.177 . . . . 0.0 114.167 169.639 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.38 -38.28 83.42 Favored 'General case' 0 CA--C 1.574 1.874 0 N-CA-C 115.758 1.762 . . . . 0.0 115.758 167.034 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.301 42.7 m170 -59.96 -53.45 57.69 Favored 'General case' 0 N--CA 1.497 1.892 0 CA-C-O 117.056 -1.45 . . . . 0.0 113.863 169.783 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.89 -49.84 58.46 Favored 'General case' 0 CA--C 1.577 1.995 0 CA-C-N 121.831 2.105 . . . . 0.0 116.224 164.667 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.501 2.106 0 N-CA-C 115.177 1.547 . . . . 0.0 115.177 174.358 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 1.581 0 N-CA-C 116.786 2.143 . . . . 0.0 116.786 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . 0.532 ' CD ' ' HZ2' ' A' ' 7' ' ' LYS . 6.6 mm-40 -60.46 -42.82 96.98 Favored 'General case' 0 CA--C 1.58 2.105 0 CA-C-N 119.993 1.27 . . . . 0.0 113.151 166.553 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.3 -47.82 77.9 Favored 'General case' 0 N--CA 1.491 1.595 0 CA-C-O 117.504 -1.236 . . . . 0.0 113.395 165.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.68 -42.04 82.79 Favored 'General case' 0 CA--C 1.571 1.764 0 N-CA-C 116.496 2.036 . . . . 0.0 116.496 169.454 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.532 ' HZ2' ' CD ' ' A' ' 4' ' ' GLU . 23.6 ttpt -54.52 -47.82 72.68 Favored 'General case' 0 N--CA 1.504 2.235 0 CA-C-N 119.895 1.225 . . . . 0.0 113.602 168.477 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.64 -47.71 81.49 Favored 'General case' 0 CA--C 1.573 1.853 0 N-CA-C 114.77 1.396 . . . . 0.0 114.77 167.029 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.256 29.3 m170 -52.09 -53.62 40.16 Favored 'General case' 0 CA--C 1.574 1.891 0 N-CA-C 115.251 1.574 . . . . 0.0 115.251 170.298 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.11 -50.14 62.26 Favored 'General case' 0 CA--C 1.573 1.831 0 CA-C-N 121.471 1.941 . . . . 0.0 115.842 164.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.8 tptm . . . . . 0 N--CA 1.497 1.916 0 N-CA-C 116.131 1.9 . . . . 0.0 116.131 175.773 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 1.679 0 N-CA-C 114.659 1.355 . . . . 0.0 114.659 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . 0.442 ' CD ' ' HZ1' ' A' ' 7' ' ' LYS . 55.6 mm-40 -62.95 -40.97 99.3 Favored 'General case' 0 CA--C 1.582 2.194 0 CA-C-N 119.604 1.093 . . . . 0.0 112.904 165.012 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.66 -50.67 71.4 Favored 'General case' 0 N--CA 1.495 1.805 0 CA-C-O 116.922 -1.513 . . . . 0.0 112.855 166.385 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.19 -42.34 76.98 Favored 'General case' 0 CA--C 1.576 1.955 0 N-CA-C 116.654 2.094 . . . . 0.0 116.654 169.401 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.442 ' HZ1' ' CD ' ' A' ' 4' ' ' GLU . 26.9 tttm -57.9 -45.72 86.01 Favored 'General case' 0 N--CA 1.495 1.812 0 N-CA-C 113.28 0.844 . . . . 0.0 113.28 169.297 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.31 -42.5 95.68 Favored 'General case' 0 CA--C 1.572 1.789 0 N-CA-C 115.068 1.507 . . . . 0.0 115.068 165.849 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.257 30.1 m170 -54.12 -54.9 33.19 Favored 'General case' 0 CA--C 1.583 2.212 0 N-CA-C 114.671 1.36 . . . . 0.0 114.671 170.161 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.04 -48.66 67.44 Favored 'General case' 0 CA--C 1.576 1.943 0 N-CA-C 116.646 2.091 . . . . 0.0 116.646 165.152 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.504 2.251 0 N-CA-C 114.403 1.26 . . . . 0.0 114.403 175.463 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 1.685 0 N-CA-C 115.047 1.499 . . . . 0.0 115.047 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -63.82 -42.16 97.72 Favored 'General case' 0 CA--C 1.581 2.137 0 O-C-N 120.99 -1.069 . . . . 0.0 112.942 165.752 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.75 -48.25 72.84 Favored 'General case' 0 N--CA 1.495 1.815 0 CA-C-O 117.253 -1.356 . . . . 0.0 112.853 165.83 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.12 -41.7 84.19 Favored 'General case' 0 CA--C 1.576 1.97 0 N-CA-C 116.019 1.859 . . . . 0.0 116.019 168.904 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 5.6 tmtm? -57.22 -43.82 83.18 Favored 'General case' 0 CA--C 1.58 2.104 0 N-CA-C 113.508 0.929 . . . . 0.0 113.508 169.134 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.9 -43.46 98.79 Favored 'General case' 0 CA--C 1.57 1.716 0 N-CA-C 115.021 1.489 . . . . 0.0 115.021 165.806 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 30.3 m170 -53.63 -56.18 19.42 Favored 'General case' 0 CA--C 1.57 1.712 0 CA-C-O 116.016 -1.945 . . . . 0.0 113.605 169.588 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.34 -52.22 38.79 Favored 'General case' 0 CA--C 1.575 1.91 0 CA-C-N 122.261 2.301 . . . . 0.0 116.555 165.418 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 tmmt? . . . . . 0 N--CA 1.507 2.378 0 N-CA-C 115.795 1.776 . . . . 0.0 115.795 174.534 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.495 1.811 0 N-CA-C 114.851 1.426 . . . . 0.0 114.851 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 36.3 tp10 -61.7 -38.29 87.3 Favored 'General case' 0 N--CA 1.506 2.329 0 O-C-N 120.405 -1.435 . . . . 0.0 112.494 165.467 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.23 -49.07 78.36 Favored 'General case' 0 N--CA 1.492 1.654 0 CA-C-O 116.963 -1.494 . . . . 0.0 112.752 165.448 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.51 -41.75 77.24 Favored 'General case' 0 CA--C 1.574 1.904 0 N-CA-C 116.371 1.989 . . . . 0.0 116.371 169.056 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 74.7 tttt -55.53 -46.78 77.03 Favored 'General case' 0 N--CA 1.504 2.249 0 N-CA-C 113.72 1.008 . . . . 0.0 113.72 168.584 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.64 -42.44 96.93 Favored 'General case' 0 CA--C 1.577 1.985 0 N-CA-C 115.067 1.506 . . . . 0.0 115.067 166.419 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.263 30.3 m170 -55.41 -47.5 75.82 Favored 'General case' 0 CA--C 1.579 2.082 0 N-CA-C 115.26 1.578 . . . . 0.0 115.26 169.88 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.94 -50.05 73.79 Favored 'General case' 0 CA--C 1.575 1.934 0 CA-C-N 120.79 1.632 . . . . 0.0 115.112 164.345 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.507 2.381 0 N-CA-C 115.636 1.717 . . . . 0.0 115.636 171.435 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 1.562 0 N-CA-C 116.992 2.219 . . . . 0.0 116.992 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 39.2 mt-10 -59.73 -44.36 93.81 Favored 'General case' 0 CA--C 1.581 2.145 0 CA-C-N 120.706 1.594 . . . . 0.0 112.655 165.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.87 -49.16 69.12 Favored 'General case' 0 N--CA 1.492 1.653 0 N-CA-C 113.697 0.999 . . . . 0.0 113.697 166.065 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.55 -42.4 87.79 Favored 'General case' 0 CA--C 1.568 1.662 0 N-CA-C 115.849 1.796 . . . . 0.0 115.849 168.88 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.35 -32.7 72.6 Favored 'General case' 0 CA--C 1.575 1.94 0 CA-C-N 120.322 1.419 . . . . 0.0 114.169 168.888 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.2 -46.34 77.62 Favored 'General case' 0 CA--C 1.581 2.17 0 CA-C-N 120.237 1.38 . . . . 0.0 114.473 165.75 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.268 27.5 m170 -54.76 -55.4 30.46 Favored 'General case' 0 N--CA 1.503 2.194 0 C-N-CA 124.347 1.059 . . . . 0.0 112.981 169.617 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.37 -53.64 42.17 Favored 'General case' 0 CA--C 1.563 1.446 0 CA-C-O 116.173 -1.87 . . . . 0.0 114.101 164.176 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.519 2.976 0 CA-C-N 121.851 2.114 . . . . 0.0 116.371 171.912 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.489 1.489 0 N-CA-C 117.035 2.235 . . . . 0.0 117.035 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 74.3 mm-40 -61.42 -42.71 99.16 Favored 'General case' 0 CA--C 1.581 2.146 0 CA-C-N 120.753 1.615 . . . . 0.0 112.774 166.554 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.89 -48.05 76.3 Favored 'General case' 0 N--CA 1.491 1.608 0 CA-C-O 116.646 -1.645 . . . . 0.0 113.326 165.673 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.59 -41.16 76.51 Favored 'General case' 0 CA--C 1.572 1.817 0 N-CA-C 116.41 2.004 . . . . 0.0 116.41 169.251 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 34.0 ttmt -56.59 -46.92 80.55 Favored 'General case' 0 N--CA 1.501 2.099 0 CA-C-N 119.949 1.249 . . . . 0.0 113.695 169.128 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.71 -39.85 92.95 Favored 'General case' 0 CA--C 1.572 1.816 0 N-CA-C 115.353 1.612 . . . . 0.0 115.353 166.63 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.257 36.3 m170 -57.49 -55.0 40.53 Favored 'General case' 0 N--CA 1.495 1.812 0 CA-C-O 116.316 -1.802 . . . . 0.0 113.75 169.541 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.27 -51.04 48.19 Favored 'General case' 0 CA--C 1.574 1.868 0 CA-C-N 122.212 2.278 . . . . 0.0 116.102 164.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 29.9 tptt . . . . . 0 N--CA 1.499 2.02 0 N-CA-C 116.061 1.874 . . . . 0.0 116.061 178.116 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 1.541 0 N-CA-C 117.36 2.356 . . . . 0.0 117.36 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 33.8 mm-40 -59.04 -44.8 91.83 Favored 'General case' 0 CA--C 1.578 2.047 0 CA-C-N 120.357 1.435 . . . . 0.0 113.928 167.144 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.07 -48.54 79.81 Favored 'General case' 0 N--CA 1.489 1.496 0 N-CA-C 113.74 1.015 . . . . 0.0 113.74 167.316 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.0 -40.7 73.75 Favored 'General case' 0 CA--C 1.571 1.774 0 N-CA-C 116.198 1.925 . . . . 0.0 116.198 168.57 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.37 -47.18 76.17 Favored 'General case' 0 N--CA 1.501 2.089 0 CA-C-N 120.022 1.283 . . . . 0.0 114.267 168.901 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.36 -46.26 90.59 Favored 'General case' 0 CA--C 1.575 1.908 0 N-CA-C 115.83 1.789 . . . . 0.0 115.83 167.249 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.259 32.4 m170 -55.58 -52.64 63.07 Favored 'General case' 0 CA--C 1.578 2.019 0 N-CA-C 114.673 1.36 . . . . 0.0 114.673 171.289 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.51 -50.08 66.17 Favored 'General case' 0 CA--C 1.564 1.49 0 N-CA-C 115.544 1.683 . . . . 0.0 115.544 164.903 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.2 tptp . . . . . 0 N--CA 1.507 2.417 0 N-CA-C 115.472 1.656 . . . . 0.0 115.472 175.855 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.571 1.757 0 N-CA-C 116.679 2.103 . . . . 0.0 116.679 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 47.9 tp10 -62.69 -46.08 89.81 Favored 'General case' 0 N--CA 1.503 2.222 0 O-C-N 121.266 -0.896 . . . . 0.0 112.934 166.485 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.02 -48.46 75.91 Favored 'General case' 0 N--CA 1.491 1.612 0 CA-C-O 116.933 -1.508 . . . . 0.0 112.551 165.797 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.1 -40.56 73.87 Favored 'General case' 0 CA--C 1.571 1.752 0 N-CA-C 116.916 2.191 . . . . 0.0 116.916 169.344 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 32.2 ttpt -57.42 -46.9 83.02 Favored 'General case' 0 N--CA 1.503 2.21 0 CA-C-N 119.84 1.2 . . . . 0.0 113.454 168.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.19 -41.65 89.01 Favored 'General case' 0 CA--C 1.569 1.696 0 N-CA-C 115.735 1.754 . . . . 0.0 115.735 166.501 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 29.5 m170 -55.49 -59.25 5.08 Favored 'General case' 0 N--CA 1.498 1.944 0 CA-C-O 116.504 -1.712 . . . . 0.0 113.031 169.896 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -45.9 -51.66 12.81 Favored 'General case' 0 CA--C 1.574 1.875 0 CA-C-N 122.286 2.312 . . . . 0.0 116.675 165.792 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.5 2.059 0 N-CA-C 115.072 1.508 . . . . 0.0 115.072 177.766 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.22 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 51.1 t -88.59 -10.01 50.23 Favored 'General case' 0 N--CA 1.51 2.569 0 O-C-N 117.448 -3.283 . . . . 0.0 117.587 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -168.82 73.83 0.13 Allowed Glycine 0 N--CA 1.481 1.683 0 CA-C-N 122.629 2.468 . . . . 0.0 116.991 -168.465 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -77.53 -38.84 47.87 Favored 'General case' 0 N--CA 1.495 1.805 0 N-CA-C 115.195 1.554 . . . . 0.0 115.195 168.816 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 33.4 mt-10 -60.83 -45.13 95.67 Favored 'General case' 0 CA--C 1.582 2.194 0 O-C-N 120.722 -1.236 . . . . 0.0 112.309 165.081 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.21 -48.68 70.77 Favored 'General case' 0 N--CA 1.492 1.663 0 CA-C-O 117.343 -1.313 . . . . 0.0 113.299 166.539 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.11 -42.11 80.22 Favored 'General case' 0 CA--C 1.567 1.62 0 N-CA-C 116.061 1.875 . . . . 0.0 116.061 168.91 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 19.0 tptm -58.74 -42.7 89.44 Favored 'General case' 0 N--CA 1.495 1.794 0 N-CA-C 114.242 1.201 . . . . 0.0 114.242 169.188 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.1 -44.6 97.11 Favored 'General case' 0 CA--C 1.569 1.702 0 N-CA-C 114.772 1.397 . . . . 0.0 114.772 166.165 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 27.2 m170 -53.4 -58.34 7.44 Favored 'General case' 0 CA--C 1.576 1.946 0 CA-C-O 116.826 -1.559 . . . . 0.0 113.856 170.158 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.88 -49.41 59.35 Favored 'General case' 0 CA--C 1.571 1.752 0 N-CA-C 116.897 2.184 . . . . 0.0 116.897 165.672 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -57.42 -43.57 83.9 Favored 'General case' 0 N--CA 1.505 2.284 0 N-CA-C 115.892 1.812 . . . . 0.0 115.892 176.339 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.29 -73.09 0.12 Allowed 'General case' 0 CA--C 1.568 1.657 0 CA-C-O 117.911 -1.042 . . . . 0.0 110.943 167.595 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -31.94 -30.44 0.01 OUTLIER 'General case' 0 N--CA 1.51 2.568 0 N-CA-C 120.84 3.644 . . . . 0.0 120.84 169.29 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -74.21 -70.77 0.37 Allowed 'General case' 0 CA--C 1.59 2.493 0 C-N-CA 125.523 1.529 . . . . 0.0 111.853 165.712 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -96.32 -47.5 5.98 Favored 'General case' 0 CA--C 1.584 2.284 0 N-CA-C 117.713 2.486 . . . . 0.0 117.713 176.77 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -75.6 -124.59 0.17 Allowed Glycine 0 N--CA 1.495 2.576 0 C-N-CA 124.781 1.181 . . . . 0.0 115.111 167.203 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -164.34 -60.06 0.04 OUTLIER 'General case' 0 N--CA 1.478 0.937 0 CA-C-O 124.254 1.978 . . . . 0.0 107.195 166.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . 0.788 ' N ' ' SG ' ' B' ' 17' ' ' CYS . . . . . . . . 0 C--N 1.316 -0.862 0 CA-C-N 112.605 -2.088 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.12 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 47.8 t -66.21 -18.21 65.21 Favored 'General case' 0 N--CA 1.515 2.811 0 N-CA-C 117.181 2.289 . . . . 0.0 117.181 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -82.25 -47.09 6.25 Favored Glycine 0 N--CA 1.494 2.562 0 CA-C-N 121.178 1.808 . . . . 0.0 116.592 169.185 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -74.77 -38.09 62.25 Favored 'General case' 0 CA--C 1.565 1.538 0 N-CA-C 117.628 2.455 . . . . 0.0 117.628 174.238 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 8.7 tp10 -62.3 -41.39 98.48 Favored 'General case' 0 N--CA 1.501 2.081 0 CA-C-N 120.64 1.564 . . . . 0.0 113.676 168.406 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.97 -48.81 77.51 Favored 'General case' 0 N--CA 1.495 1.793 0 O-C-N 120.87 -1.144 . . . . 0.0 112.432 164.09 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.44 -47.93 82.36 Favored 'General case' 0 CA--C 1.583 2.227 0 N-CA-C 114.366 1.247 . . . . 0.0 114.366 -178.08 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 10.0 ttmm -53.59 -48.76 68.94 Favored 'General case' 0 N--CA 1.493 1.704 0 C-N-CA 125.488 1.515 . . . . 0.0 114.438 168.531 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.01 -38.27 72.87 Favored 'General case' 0 CA--C 1.574 1.881 0 N-CA-C 116.635 2.087 . . . . 0.0 116.635 167.442 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.295 68.0 m170 -68.21 -50.4 54.39 Favored 'General case' 0 CA--C 1.572 1.809 0 C-N-CA 124.326 1.05 . . . . 0.0 111.176 -179.145 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.38 -48.2 74.66 Favored 'General case' 0 CA--C 1.571 1.776 0 N-CA-C 114.313 1.227 . . . . 0.0 114.313 164.016 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 10.3 tptm -47.24 -50.16 21.78 Favored 'General case' 0 N--CA 1.505 2.318 0 N-CA-C 115.798 1.777 . . . . 0.0 115.798 173.208 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.35 -71.89 0.08 Allowed 'General case' 0 CA--C 1.572 1.794 0 CA-C-N 115.44 -0.8 . . . . 0.0 112.57 167.894 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -45.72 -9.59 0.01 OUTLIER 'General case' 0 CA--C 1.586 2.336 0 N-CA-C 120.498 3.518 . . . . 0.0 120.498 168.228 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -83.59 -65.45 1.01 Allowed 'General case' 0 N--CA 1.5 2.035 0 C-N-CA 125.282 1.433 . . . . 0.0 109.416 169.9 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 0.25 . . -91.53 56.07 2.93 Favored 'General case' 0 CA--C 1.572 1.816 0 O-C-N 121.693 -0.629 . . . . 0.0 111.044 167.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -10.93 76.58 0.0 OUTLIER Glycine 0 N--CA 1.516 3.98 1 CA-C-O 128.161 4.201 . . . . 0.0 119.92 -163.713 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . 0.788 ' SG ' ' N ' ' A' ' 18' ' ' NH2 0.251 16.2 t 58.0 -63.85 0.03 OUTLIER 'General case' 0 CA--C 1.57 1.722 1 CA-C-N 103.842 -6.179 . . . . 0.0 116.197 -167.29 . . . . . . . . 4 3 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.752 0 O-C-N 117.045 -3.534 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . 1.034 H192 ' HB ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.209 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 60.4 m -91.47 -8.94 46.29 Favored 'General case' 0 N--CA 1.508 2.45 0 O-C-N 117.026 -3.546 . . . . 0.0 116.935 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -177.18 97.65 0.11 Allowed Glycine 0 CA--C 1.545 1.946 0 CA-C-N 122.436 2.38 . . . . 0.0 114.068 -168.424 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -72.4 -32.65 66.55 Favored 'General case' 0 CA--C 1.569 1.686 0 N-CA-C 114.894 1.442 . . . . 0.0 114.894 168.249 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 53.6 mm-40 -61.79 -43.01 99.7 Favored 'General case' 0 CA--C 1.577 2.008 0 CA-C-N 119.779 1.172 . . . . 0.0 113.014 165.327 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.97 -48.15 73.63 Favored 'General case' 0 N--CA 1.494 1.725 0 CA-C-O 117.118 -1.42 . . . . 0.0 112.671 166.57 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.07 -44.94 79.4 Favored 'General case' 0 CA--C 1.577 2.018 0 N-CA-C 117.354 2.353 . . . . 0.0 117.354 169.069 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 77.9 tttt -55.95 -44.54 78.53 Favored 'General case' 0 N--CA 1.502 2.139 0 N-CA-C 113.965 1.098 . . . . 0.0 113.965 168.784 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.59 -40.78 96.02 Favored 'General case' 0 CA--C 1.571 1.787 0 N-CA-C 116.798 2.148 . . . . 0.0 116.798 166.324 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 32.7 m170 -56.9 -57.61 11.74 Favored 'General case' 0 CA--C 1.57 1.719 0 CA-C-O 116.018 -1.944 . . . . 0.0 112.251 169.742 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -47.69 -50.51 24.74 Favored 'General case' 0 CA--C 1.575 1.912 0 CA-C-N 122.084 2.22 . . . . 0.0 116.235 165.412 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 12.0 ttmm -49.43 -54.42 17.63 Favored 'General case' 0 N--CA 1.504 2.255 0 N-CA-C 115.894 1.813 . . . . 0.0 115.894 172.04 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.81 -79.42 0.03 OUTLIER 'General case' 0 CA--C 1.568 1.652 0 CA-C-O 117.719 -1.134 . . . . 0.0 112.345 168.556 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -22.29 -39.07 0.0 OUTLIER 'General case' 0 N--CA 1.508 2.471 1 N-CA-C 122.033 4.086 . . . . 0.0 122.033 168.846 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -80.62 -70.4 0.53 Allowed 'General case' 0 CA--C 1.589 2.45 0 C-N-CA 125.234 1.414 . . . . 0.0 113.15 168.499 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -81.15 -48.06 12.63 Favored 'General case' 0 N--CA 1.505 2.322 0 N-CA-C 116.89 2.181 . . . . 0.0 116.89 176.823 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -70.36 -122.82 0.04 OUTLIER Glycine 0 CA--C 1.552 2.385 0 C-N-CA 125.003 1.287 . . . . 0.0 113.975 165.802 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . 2.682 56.6 m 64.34 -152.32 0.3 Allowed 'General case' 0 CA--C 1.554 1.1 0 N-CA-C 118.108 2.633 . . . . 0.0 118.108 167.853 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.316 -0.853 0 CA-C-N 112.411 -2.177 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.04 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 28.0 p -99.18 -38.07 9.05 Favored 'General case' 0 CA--C 1.58 2.115 0 N-CA-C 117.822 2.527 . . . . 0.0 117.822 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 97.86 -44.76 1.78 Allowed Glycine 0 N--CA 1.489 2.184 0 CA-C-N 122.241 2.291 . . . . 0.0 117.294 169.599 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -88.91 -47.38 8.2 Favored 'General case' 0 N--CA 1.487 1.388 0 N-CA-C 117.078 2.251 . . . . 0.0 117.078 -169.71 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -61.31 -36.06 79.07 Favored 'General case' 0 CA--C 1.577 2.004 0 CA-C-N 121.102 1.774 . . . . 0.0 113.083 167.913 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.12 -54.28 46.98 Favored 'General case' 0 N--CA 1.488 1.463 0 CA-C-O 117.601 -1.19 . . . . 0.0 111.858 163.261 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.05 -51.59 67.28 Favored 'General case' 0 CA--C 1.584 2.287 0 N-CA-C 114.922 1.453 . . . . 0.0 114.922 -177.563 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 8.4 tttp -47.14 -56.25 6.94 Favored 'General case' 0 N--CA 1.499 2.005 0 C-N-CA 127.07 2.148 . . . . 0.0 114.725 167.763 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -54.98 -37.75 66.93 Favored 'General case' 0 CA--C 1.571 1.771 0 N-CA-C 116.71 2.115 . . . . 0.0 116.71 168.553 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.267 66.8 m170 -68.27 -47.08 68.64 Favored 'General case' 0 CA--C 1.57 1.746 0 C-N-CA 123.691 0.796 . . . . 0.0 112.016 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.81 -42.8 80.2 Favored 'General case' 0 CA--C 1.568 1.652 0 N-CA-C 115.543 1.682 . . . . 0.0 115.543 164.727 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . 0.513 ' HZ1' ' CD ' ' B' ' 14' ' ' GLU . 2.8 tptp -52.26 -57.88 8.36 Favored 'General case' 0 N--CA 1.511 2.576 0 CA-C-O 123.848 1.785 . . . . 0.0 114.482 169.435 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -46.22 -70.07 0.11 Allowed 'General case' 0 CA--C 1.575 1.917 0 N-CA-C 114.711 1.374 . . . . 0.0 114.711 169.008 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -53.7 -12.17 0.48 Allowed 'General case' 0 CA--C 1.571 1.768 0 N-CA-C 119.356 3.095 . . . . 0.0 119.356 167.842 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . 0.513 ' CD ' ' HZ1' ' B' ' 11' ' ' LYS . 0.0 OUTLIER -66.81 -49.13 66.8 Favored 'General case' 0 N--CA 1.51 2.528 0 N-CA-C 107.627 -1.249 . . . . 0.0 107.627 166.31 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 0.258 . . -85.21 -122.13 0.03 OUTLIER 'General case' 0 CA--C 1.6 2.881 0 N-CA-C 103.808 -2.664 . . . . 0.0 103.808 160.782 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -109.22 -56.77 0.54 Allowed Glycine 0 N--CA 1.513 3.798 0 O-C-N 118.459 -2.651 . . . . 0.0 109.551 164.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 25.5 p -153.96 138.2 16.58 Favored 'General case' 0 CA--C 1.573 1.834 0 CA-C-N 111.562 -2.319 . . . . 0.0 107.01 163.088 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.309 -1.188 1 O-C-N 114.78 -4.95 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . 0.765 H191 ' HB ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.162 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 52.6 t -98.34 -16.32 19.38 Favored 'General case' 0 N--CA 1.511 2.624 0 N-CA-C 117.071 2.249 . . . . 0.0 117.071 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -109.19 -79.12 1.09 Allowed Glycine 0 N--CA 1.492 2.418 0 CA-C-N 122.896 2.589 . . . . 0.0 115.319 -179.131 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.48 -39.02 16.7 Favored 'General case' 0 N--CA 1.488 1.447 0 N-CA-C 117.158 2.281 . . . . 0.0 117.158 -174.094 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 21.0 mm-40 -65.2 -37.22 86.62 Favored 'General case' 0 CA--C 1.58 2.101 0 CA-C-N 121.345 1.884 . . . . 0.0 113.163 166.888 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.5 -52.49 65.19 Favored 'General case' 0 N--CA 1.494 1.764 0 CA-C-O 117.243 -1.361 . . . . 0.0 112.11 165.348 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -41.78 73.89 Favored 'General case' 0 CA--C 1.573 1.851 0 N-CA-C 116.497 2.036 . . . . 0.0 116.497 169.313 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 22.8 tptm -57.08 -44.74 83.43 Favored 'General case' 0 N--CA 1.492 1.668 0 N-CA-C 114.037 1.125 . . . . 0.0 114.037 168.879 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.29 -42.01 97.94 Favored 'General case' 0 CA--C 1.57 1.749 0 N-CA-C 114.802 1.408 . . . . 0.0 114.802 166.28 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.277 27.7 m170 -58.11 -49.65 76.2 Favored 'General case' 0 CA--C 1.586 2.329 0 N-CA-C 115.19 1.552 . . . . 0.0 115.19 170.194 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.73 -49.39 77.77 Favored 'General case' 0 CA--C 1.572 1.795 0 N-CA-C 115.68 1.733 . . . . 0.0 115.68 165.098 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.497 ' HZ2' ' CD ' ' A' ' 14' ' ' GLU . 0.1 OUTLIER -50.33 -43.15 53.84 Favored 'General case' 0 N--CA 1.507 2.382 0 N-CA-C 115.04 1.496 . . . . 0.0 115.04 170.906 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . 0.609 ' C ' ' HN1' ' A' ' 18' ' ' NH2 . . . -56.99 -78.11 0.03 OUTLIER 'General case' 0 CA--C 1.57 1.725 0 C-N-CA 124.71 1.204 . . . . 0.0 112.659 167.488 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.832 ' N ' ' HN1' ' A' ' 18' ' ' NH2 . . . -35.17 -24.84 0.01 OUTLIER 'General case' 0 CA--C 1.591 2.554 0 N-CA-C 121.124 3.75 . . . . 0.0 121.124 168.788 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.497 ' CD ' ' HZ2' ' A' ' 11' ' ' LYS . 1.8 tt0 -80.48 -71.26 0.47 Allowed 'General case' 0 CA--C 1.587 2.371 0 C-N-CA 126.198 1.799 . . . . 0.0 112.419 167.537 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -100.05 -43.94 6.18 Favored 'General case' 0 N--CA 1.504 2.227 0 N-CA-C 118.153 2.649 . . . . 0.0 118.153 173.049 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -69.92 -125.06 0.04 OUTLIER Glycine 0 N--CA 1.499 2.845 0 O-C-N 120.975 -1.078 . . . . 0.0 115.445 167.373 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 26.8 p -160.71 63.78 0.31 Allowed 'General case' 0 CA--C 1.548 0.898 0 CA-C-O 125.877 2.751 . . . . 0.0 110.092 167.163 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . 0.832 ' HN1' ' N ' ' A' ' 13' ' ' ALA . . . . . . . . 0 C--N 1.316 -0.872 0 CA-C-N 112.426 -2.17 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.145 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 8.6 t -69.03 -8.0 40.89 Favored 'General case' 0 N--CA 1.516 2.844 0 N-CA-C 117.561 2.43 . . . . 0.0 117.561 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -86.03 -50.06 4.04 Favored Glycine 0 N--CA 1.494 2.541 0 CA-C-N 121.403 1.911 . . . . 0.0 116.595 169.251 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -76.71 -41.52 44.89 Favored 'General case' 0 N--CA 1.49 1.536 0 N-CA-C 117.108 2.262 . . . . 0.0 117.108 175.296 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 60.4 mm-40 -60.5 -37.81 82.31 Favored 'General case' 0 N--CA 1.498 1.966 0 CA-C-N 121.245 1.839 . . . . 0.0 113.872 167.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.95 -51.48 69.88 Favored 'General case' 0 N--CA 1.493 1.685 0 CA-C-O 117.062 -1.446 . . . . 0.0 111.834 163.801 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.61 -49.41 75.02 Favored 'General case' 0 CA--C 1.587 2.382 0 CA-C-N 120.728 1.604 . . . . 0.0 114.633 -176.743 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 80.0 tttt -52.25 -51.44 58.37 Favored 'General case' 0 N--CA 1.494 1.769 0 C-N-CA 126.908 2.083 . . . . 0.0 114.312 167.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.85 -33.73 70.77 Favored 'General case' 0 CA--C 1.573 1.854 0 N-CA-C 116.941 2.2 . . . . 0.0 116.941 167.267 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.31 63.0 m170 -69.73 -49.08 56.69 Favored 'General case' 0 CA--C 1.577 2.007 0 C-N-CA 124.497 1.119 . . . . 0.0 110.821 179.698 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.45 -50.74 69.05 Favored 'General case' 0 CA--C 1.577 2.018 0 N-CA-C 115.464 1.653 . . . . 0.0 115.464 164.612 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 2.4 tmpt? -55.88 -40.23 72.67 Favored 'General case' 0 N--CA 1.504 2.273 0 N-CA-C 114.806 1.41 . . . . 0.0 114.806 174.568 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.0 -69.48 0.19 Allowed 'General case' 0 CA--C 1.564 1.486 0 C-N-CA 123.799 0.84 . . . . 0.0 112.093 167.547 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -33.71 -30.81 0.01 OUTLIER 'General case' 0 CA--C 1.592 2.564 0 N-CA-C 119.69 3.219 . . . . 0.0 119.69 167.856 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.38 -92.46 0.08 Allowed 'General case' 0 CA--C 1.593 2.625 0 C-N-CA 125.983 1.713 . . . . 0.0 109.184 165.362 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 2.453 . . -63.02 -42.01 99.7 Favored 'General case' 0 N--CA 1.519 3.001 0 C-N-CA 129.321 3.048 . . . . 0.0 113.876 -173.227 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -78.88 -123.93 0.37 Allowed Glycine 0 N--CA 1.494 2.536 0 C-N-CA 125.632 1.586 . . . . 0.0 114.435 169.56 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 5.8 p -159.04 -36.52 0.06 Allowed 'General case' 0 CA--C 1.572 1.801 0 N-CA-C 115.665 1.728 . . . . 0.0 115.665 165.438 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.583 1 O-C-N 115.877 -4.264 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.162 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 52.6 t -98.34 -16.32 19.38 Favored 'General case' 0 N--CA 1.511 2.624 0 N-CA-C 117.071 2.249 . . . . 0.0 117.071 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -109.19 -79.12 1.09 Allowed Glycine 0 N--CA 1.492 2.418 0 CA-C-N 122.896 2.589 . . . . 0.0 115.319 -179.131 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.48 -39.02 16.7 Favored 'General case' 0 N--CA 1.488 1.447 0 N-CA-C 117.158 2.281 . . . . 0.0 117.158 -174.094 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 21.0 mm-40 -65.2 -37.22 86.62 Favored 'General case' 0 CA--C 1.58 2.101 0 CA-C-N 121.345 1.884 . . . . 0.0 113.163 166.888 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.5 -52.49 65.19 Favored 'General case' 0 N--CA 1.494 1.764 0 CA-C-O 117.243 -1.361 . . . . 0.0 112.11 165.348 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -41.78 73.89 Favored 'General case' 0 CA--C 1.573 1.851 0 N-CA-C 116.497 2.036 . . . . 0.0 116.497 169.313 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 22.8 tptm -57.08 -44.74 83.43 Favored 'General case' 0 N--CA 1.492 1.668 0 N-CA-C 114.037 1.125 . . . . 0.0 114.037 168.879 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.29 -42.01 97.94 Favored 'General case' 0 CA--C 1.57 1.749 0 N-CA-C 114.802 1.408 . . . . 0.0 114.802 166.28 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.277 27.7 m170 -58.11 -49.65 76.2 Favored 'General case' 0 CA--C 1.586 2.329 0 N-CA-C 115.19 1.552 . . . . 0.0 115.19 170.194 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.73 -49.39 77.77 Favored 'General case' 0 CA--C 1.572 1.795 0 N-CA-C 115.68 1.733 . . . . 0.0 115.68 165.098 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.497 ' HZ2' ' CD ' ' A' ' 14' ' ' GLU . 0.1 OUTLIER -50.33 -43.15 53.84 Favored 'General case' 0 N--CA 1.507 2.382 0 N-CA-C 115.04 1.496 . . . . 0.0 115.04 170.906 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . 0.609 ' C ' ' HN1' ' A' ' 18' ' ' NH2 . . . -56.99 -78.11 0.03 OUTLIER 'General case' 0 CA--C 1.57 1.725 0 C-N-CA 124.71 1.204 . . . . 0.0 112.659 167.488 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.832 ' N ' ' HN1' ' A' ' 18' ' ' NH2 . . . -35.17 -24.84 0.01 OUTLIER 'General case' 0 CA--C 1.591 2.554 0 N-CA-C 121.124 3.75 . . . . 0.0 121.124 168.788 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.497 ' CD ' ' HZ2' ' A' ' 11' ' ' LYS . 1.8 tt0 -80.48 -71.26 0.47 Allowed 'General case' 0 CA--C 1.587 2.371 0 C-N-CA 126.198 1.799 . . . . 0.0 112.419 167.537 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -100.05 -43.94 6.18 Favored 'General case' 0 N--CA 1.504 2.227 0 N-CA-C 118.153 2.649 . . . . 0.0 118.153 173.049 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -69.92 -125.06 0.04 OUTLIER Glycine 0 N--CA 1.499 2.845 0 O-C-N 120.975 -1.078 . . . . 0.0 115.445 167.373 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 26.8 p -160.71 63.78 0.31 Allowed 'General case' 0 CA--C 1.548 0.898 0 CA-C-O 125.877 2.751 . . . . 0.0 110.092 167.163 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . 0.832 ' HN1' ' N ' ' A' ' 13' ' ' ALA . . . . . . . . 0 C--N 1.316 -0.872 0 CA-C-N 112.426 -2.17 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.145 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 8.6 t -69.03 -8.0 40.89 Favored 'General case' 0 N--CA 1.516 2.844 0 N-CA-C 117.561 2.43 . . . . 0.0 117.561 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -86.03 -50.06 4.04 Favored Glycine 0 N--CA 1.494 2.541 0 CA-C-N 121.403 1.911 . . . . 0.0 116.595 169.251 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -76.71 -41.52 44.89 Favored 'General case' 0 N--CA 1.49 1.536 0 N-CA-C 117.108 2.262 . . . . 0.0 117.108 175.296 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 60.4 mm-40 -60.5 -37.81 82.31 Favored 'General case' 0 N--CA 1.498 1.966 0 CA-C-N 121.245 1.839 . . . . 0.0 113.872 167.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.95 -51.48 69.88 Favored 'General case' 0 N--CA 1.493 1.685 0 CA-C-O 117.062 -1.446 . . . . 0.0 111.834 163.801 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.61 -49.41 75.02 Favored 'General case' 0 CA--C 1.587 2.382 0 CA-C-N 120.728 1.604 . . . . 0.0 114.633 -176.743 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 80.0 tttt -52.25 -51.44 58.37 Favored 'General case' 0 N--CA 1.494 1.769 0 C-N-CA 126.908 2.083 . . . . 0.0 114.312 167.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.85 -33.73 70.77 Favored 'General case' 0 CA--C 1.573 1.854 0 N-CA-C 116.941 2.2 . . . . 0.0 116.941 167.267 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.31 63.0 m170 -69.73 -49.08 56.69 Favored 'General case' 0 CA--C 1.577 2.007 0 C-N-CA 124.497 1.119 . . . . 0.0 110.821 179.698 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.45 -50.74 69.05 Favored 'General case' 0 CA--C 1.577 2.018 0 N-CA-C 115.464 1.653 . . . . 0.0 115.464 164.612 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 2.4 tmpt? -55.88 -40.23 72.67 Favored 'General case' 0 N--CA 1.504 2.273 0 N-CA-C 114.806 1.41 . . . . 0.0 114.806 174.568 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.0 -69.48 0.19 Allowed 'General case' 0 CA--C 1.564 1.486 0 C-N-CA 123.799 0.84 . . . . 0.0 112.093 167.547 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -33.71 -30.81 0.01 OUTLIER 'General case' 0 CA--C 1.592 2.564 0 N-CA-C 119.69 3.219 . . . . 0.0 119.69 167.856 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.38 -92.46 0.08 Allowed 'General case' 0 CA--C 1.593 2.625 0 C-N-CA 125.983 1.713 . . . . 0.0 109.184 165.362 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 2.453 . . -63.02 -42.01 99.7 Favored 'General case' 0 N--CA 1.519 3.001 0 C-N-CA 129.321 3.048 . . . . 0.0 113.876 -173.227 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -78.88 -123.93 0.37 Allowed Glycine 0 N--CA 1.494 2.536 0 C-N-CA 125.632 1.586 . . . . 0.0 114.435 169.56 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 5.8 p -159.04 -36.52 0.06 Allowed 'General case' 0 CA--C 1.572 1.801 0 N-CA-C 115.665 1.728 . . . . 0.0 115.665 165.438 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.583 1 O-C-N 115.877 -4.264 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.107 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 98.7 m -112.04 -0.65 15.62 Favored 'General case' 0 N--CA 1.505 2.277 0 N-CA-C 117.335 2.346 . . . . 0.0 117.335 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 179.84 103.17 0.17 Allowed Glycine 0 CA--C 1.541 1.666 0 CA-C-N 122.729 2.513 . . . . 0.0 110.931 -168.139 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -65.83 -32.19 73.57 Favored 'General case' 0 N--CA 1.494 1.758 0 N-CA-C 116.142 1.905 . . . . 0.0 116.142 169.343 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 0.442 ' CD ' ' HZ3' ' A' ' 7' ' ' LYS . 26.4 mm-40 -62.22 -45.4 93.53 Favored 'General case' 0 CA--C 1.58 2.107 0 O-C-N 121.275 -0.891 . . . . 0.0 113.132 165.398 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.27 -47.81 74.95 Favored 'General case' 0 N--CA 1.494 1.766 0 CA-C-O 116.969 -1.491 . . . . 0.0 113.075 166.456 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.36 -41.41 76.12 Favored 'General case' 0 CA--C 1.574 1.896 0 N-CA-C 116.749 2.129 . . . . 0.0 116.749 169.069 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.442 ' HZ3' ' CD ' ' A' ' 4' ' ' GLU . 14.4 tttm -57.0 -46.72 82.09 Favored 'General case' 0 N--CA 1.5 2.058 0 CA-C-N 119.277 0.944 . . . . 0.0 113.519 168.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.2 -42.11 94.43 Favored 'General case' 0 CA--C 1.573 1.85 0 N-CA-C 115.174 1.546 . . . . 0.0 115.174 166.06 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 31.7 m170 -54.96 -50.24 69.39 Favored 'General case' 0 CA--C 1.575 1.929 0 CA-C-O 116.884 -1.531 . . . . 0.0 114.841 169.45 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.81 -54.07 43.58 Favored 'General case' 0 CA--C 1.574 1.898 0 CA-C-N 121.537 1.971 . . . . 0.0 115.924 165.237 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.6 tmpt? -53.38 -39.38 64.19 Favored 'General case' 0 N--CA 1.51 2.545 0 N-CA-C 115.796 1.776 . . . . 0.0 115.796 173.557 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.25 -70.05 0.27 Allowed 'General case' 0 CA--C 1.562 1.431 0 C-N-CA 124.695 1.198 . . . . 0.0 112.263 169.497 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -33.76 -30.09 0.01 OUTLIER 'General case' 0 CA--C 1.592 2.587 0 N-CA-C 119.522 3.156 . . . . 0.0 119.522 168.283 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -73.44 -75.43 0.15 Allowed 'General case' 0 CA--C 1.594 2.637 0 C-N-CA 126.299 1.839 . . . . 0.0 111.503 164.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -95.98 -45.04 7.08 Favored 'General case' 0 CA--C 1.586 2.348 0 N-CA-C 117.806 2.521 . . . . 0.0 117.806 177.866 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -74.73 -121.54 0.1 Allowed Glycine 0 N--CA 1.497 2.736 0 C-N-CA 124.92 1.247 . . . . 0.0 115.488 167.467 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . 0.435 ' HB2' ' HN1' ' A' ' 18' ' ' NH2 . 24.0 p -161.53 -145.36 0.11 Allowed 'General case' 0 CA--C 1.559 1.317 0 CA-C-O 125.904 2.764 . . . . 0.0 114.526 167.41 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . 0.668 ' N ' ' O4 ' ' A' ' 20' ' ' PC3 . . . . . . . . 0 C--N 1.316 -0.853 0 CA-C-N 112.57 -2.105 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.222 -0.362 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 3.6 p -78.17 -42.13 32.58 Favored 'General case' 0 N--CA 1.503 2.215 0 O-C-N 117.205 -3.435 . . . . 0.0 115.639 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 138.76 -64.79 0.54 Allowed Glycine 0 N--CA 1.492 2.376 0 CA-C-N 122.413 2.37 . . . . 0.0 116.46 168.282 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -84.32 -41.78 16.45 Favored 'General case' 0 N--CA 1.492 1.634 0 N-CA-C 117.044 2.239 . . . . 0.0 117.044 -173.841 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -57.95 -46.36 85.2 Favored 'General case' 0 N--CA 1.501 2.094 0 CA-C-N 120.243 1.383 . . . . 0.0 112.206 167.586 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -50.71 -54.96 18.92 Favored 'General case' 0 N--CA 1.49 1.564 0 CA-C-O 118.006 -0.997 . . . . 0.0 112.699 165.054 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.81 -49.82 76.21 Favored 'General case' 0 CA--C 1.578 2.022 0 N-CA-C 114.866 1.432 . . . . 0.0 114.866 -175.551 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 40.5 tttm -55.03 -45.87 75.22 Favored 'General case' 0 CA--C 1.568 1.635 0 N-CA-C 115.996 1.85 . . . . 0.0 115.996 170.068 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . 0.45 ' HB3' ' C4 ' ' A' ' 20' ' ' PC3 . . . -61.47 -38.59 87.83 Favored 'General case' 0 CA--C 1.576 1.96 0 N-CA-C 116.578 2.066 . . . . 0.0 116.578 167.786 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.317 65.9 m170 -69.37 -47.01 65.6 Favored 'General case' 0 CA--C 1.58 2.133 0 O-C-N 121.45 -0.781 . . . . 0.0 110.858 -179.723 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.58 -51.89 65.59 Favored 'General case' 0 CA--C 1.569 1.677 0 CA-C-O 116.673 -1.632 . . . . 0.0 113.156 163.238 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -38.26 -54.1 1.43 Allowed 'General case' 0 N--CA 1.518 2.972 0 CA-C-N 121.074 1.761 . . . . 0.0 115.487 170.907 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.9 -75.27 0.03 OUTLIER 'General case' 0 CA--C 1.574 1.897 0 CA-C-N 115.902 -0.59 . . . . 0.0 112.26 167.805 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -49.3 0.32 0.01 OUTLIER 'General case' 0 CA--C 1.589 2.479 0 N-CA-C 121.378 3.844 . . . . 0.0 121.378 168.017 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -97.07 -63.17 1.16 Allowed 'General case' 0 N--CA 1.501 2.125 0 C-N-CA 126.04 1.736 . . . . 0.0 106.841 179.413 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -100.17 56.19 0.93 Allowed 'General case' 0 CA--C 1.567 1.627 0 O-C-N 121.889 -0.507 . . . . 0.0 110.591 166.817 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -9.98 76.96 0.0 OUTLIER Glycine 1 N--CA 1.522 4.405 0 CA-C-O 127.538 3.855 . . . . 0.0 119.048 -164.192 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 3.5 t 33.59 66.22 0.24 Allowed 'General case' 0 CA--C 1.578 2.055 1 CA-C-N 104.02 -6.09 . . . . 0.0 118.608 -165.647 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.313 -0.989 1 O-C-N 115.909 -4.245 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . 1.032 ' HB ' ' C19' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.113 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 72.1 m -92.55 -14.31 28.51 Favored 'General case' 0 N--CA 1.507 2.382 0 N-CA-C 116.907 2.188 . . . . 0.0 116.907 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -120.81 -78.75 0.53 Allowed Glycine 0 N--CA 1.492 2.41 0 CA-C-N 122.767 2.53 . . . . 0.0 114.806 -177.556 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -80.43 -37.34 32.22 Favored 'General case' 0 N--CA 1.493 1.713 0 N-CA-C 117.085 2.254 . . . . 0.0 117.085 -179.832 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -62.77 -44.12 97.03 Favored 'General case' 0 CA--C 1.573 1.837 0 O-C-N 120.537 -1.352 . . . . 0.0 113.04 166.304 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.25 -51.16 67.52 Favored 'General case' 0 N--CA 1.489 1.479 0 CA-C-O 116.377 -1.773 . . . . 0.0 112.231 166.28 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -54.41 -42.84 70.94 Favored 'General case' 0 CA--C 1.575 1.921 0 N-CA-C 117.123 2.268 . . . . 0.0 117.123 169.441 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 16.8 ttmm -56.93 -48.27 78.67 Favored 'General case' 0 N--CA 1.5 2.058 0 CA-C-N 119.789 1.177 . . . . 0.0 114.167 169.639 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.38 -38.28 83.42 Favored 'General case' 0 CA--C 1.574 1.874 0 N-CA-C 115.758 1.762 . . . . 0.0 115.758 167.034 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.301 42.7 m170 -59.96 -53.45 57.69 Favored 'General case' 0 N--CA 1.497 1.892 0 CA-C-O 117.056 -1.45 . . . . 0.0 113.863 169.783 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.89 -49.84 58.46 Favored 'General case' 0 CA--C 1.577 1.995 0 CA-C-N 121.831 2.105 . . . . 0.0 116.224 164.667 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.49 -49.06 75.79 Favored 'General case' 0 N--CA 1.501 2.106 0 N-CA-C 115.177 1.547 . . . . 0.0 115.177 174.358 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.89 -75.07 0.04 OUTLIER 'General case' 0 CA--C 1.567 1.624 0 CA-C-O 117.03 -1.462 . . . . 0.0 111.896 167.839 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -24.93 -41.21 0.01 OUTLIER 'General case' 0 CA--C 1.59 2.497 0 N-CA-C 120.472 3.508 . . . . 0.0 120.472 169.054 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -67.78 -67.25 0.47 Allowed 'General case' 0 CA--C 1.591 2.537 0 C-N-CA 125.158 1.383 . . . . 0.0 113.612 165.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -89.98 -63.78 1.23 Allowed 'General case' 0 CA--C 1.581 2.151 0 N-CA-C 115.533 1.679 . . . . 0.0 115.533 173.064 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . 0.467 ' O ' ' N ' ' A' ' 18' ' ' NH2 . . . -66.16 57.58 0.17 Allowed Glycine 0 N--CA 1.503 3.125 0 N-CA-C 118.546 2.178 . . . . 0.0 118.546 166.749 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 23.0 p -44.65 -9.75 0.01 OUTLIER 'General case' 0 N--CA 1.484 1.249 0 N-CA-C 119.279 3.066 . . . . 0.0 119.279 -167.818 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . 0.467 ' N ' ' O ' ' A' ' 16' ' ' GLY . . . . . . . . 0 C--N 1.316 -0.861 0 CA-C-N 113.907 -1.497 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.189 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 53.7 t -87.98 -20.64 25.59 Favored 'General case' 0 N--CA 1.508 2.426 1 O-C-N 115.903 -4.248 . . . . 0.0 116.633 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -104.88 -53.75 0.79 Allowed Glycine 0 N--CA 1.499 2.886 0 CA-C-N 122.38 2.354 . . . . 0.0 117.977 -174.751 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -77.97 -44.2 27.43 Favored 'General case' 0 N--CA 1.493 1.724 0 N-CA-C 116.875 2.176 . . . . 0.0 116.875 -179.496 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . 0.467 ' CD ' ' HZ3' ' B' ' 7' ' ' LYS . 47.3 mm-40 -60.64 -36.53 78.89 Favored 'General case' 0 N--CA 1.5 2.031 0 CA-C-N 120.727 1.603 . . . . 0.0 113.66 166.84 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.41 -49.91 75.58 Favored 'General case' 0 N--CA 1.494 1.751 0 CA-C-O 117.634 -1.174 . . . . 0.0 111.833 163.868 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.11 -47.81 80.17 Favored 'General case' 0 CA--C 1.589 2.475 0 CA-C-N 120.566 1.53 . . . . 0.0 114.839 -177.453 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . 0.467 ' HZ3' ' CD ' ' B' ' 4' ' ' GLU . 26.8 tttm -55.01 -49.61 71.09 Favored 'General case' 0 CA--C 1.573 1.841 0 C-N-CA 126.29 1.836 . . . . 0.0 114.026 168.065 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.64 -38.02 68.99 Favored 'General case' 0 CA--C 1.569 1.681 0 N-CA-C 115.927 1.825 . . . . 0.0 115.927 166.482 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . . 67.4 m170 -64.93 -51.39 62.09 Favored 'General case' 0 CA--C 1.568 1.666 0 C-N-CA 124.442 1.097 . . . . 0.0 111.287 -179.194 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.08 -52.54 58.24 Favored 'General case' 0 CA--C 1.575 1.922 0 N-CA-C 115.757 1.762 . . . . 0.0 115.757 165.132 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.81 -44.57 90.86 Favored 'General case' 0 N--CA 1.506 2.375 0 N-CA-C 114.165 1.172 . . . . 0.0 114.165 178.609 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.2 -63.89 1.14 Allowed 'General case' 0 CA--C 1.563 1.464 0 O-C-N 120.717 -1.239 . . . . 0.0 113.846 168.584 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -32.39 -34.99 0.02 OUTLIER 'General case' 0 CA--C 1.594 2.643 0 N-CA-C 118.479 2.77 . . . . 0.0 118.479 167.245 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -69.26 -73.65 0.15 Allowed 'General case' 0 CA--C 1.595 2.677 0 C-N-CA 125.79 1.636 . . . . 0.0 111.525 164.382 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -92.92 -56.31 3.03 Favored 'General case' 0 N--CA 1.503 2.204 0 N-CA-C 116.467 2.025 . . . . 0.0 116.467 176.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -68.5 54.89 0.47 Allowed Glycine 0 N--CA 1.508 3.499 0 N-CA-C 118.427 2.131 . . . . 0.0 118.427 167.242 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . 0.451 ' C ' ' N ' ' A' ' 18' ' ' NH2 . 12.6 p -35.56 81.05 0.0 OUTLIER 'General case' 0 CA--C 1.575 1.919 1 N-CA-C 122.618 4.303 . . . . 0.0 122.618 -166.335 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.315 -0.913 1 O-C-N 115.923 -4.236 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . 0.809 ' O23' ' C6C' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.187 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 92.7 m -96.56 2.1 51.99 Favored 'General case' 0 N--CA 1.512 2.637 1 O-C-N 115.613 -4.429 . . . . 0.0 116.123 . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -111.02 -55.56 0.51 Allowed Glycine 0 N--CA 1.495 2.622 0 CA-C-N 121.906 2.139 . . . . 0.0 117.068 -175.7 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -78.83 -42.2 28.2 Favored 'General case' 0 N--CA 1.491 1.581 0 N-CA-C 116.786 2.143 . . . . 0.0 116.786 179.666 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 0.532 ' CD ' ' HZ2' ' A' ' 7' ' ' LYS . 6.6 mm-40 -60.46 -42.82 96.98 Favored 'General case' 0 CA--C 1.58 2.105 0 CA-C-N 119.993 1.27 . . . . 0.0 113.151 166.553 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.3 -47.82 77.9 Favored 'General case' 0 N--CA 1.491 1.595 0 CA-C-O 117.504 -1.236 . . . . 0.0 113.395 165.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.68 -42.04 82.79 Favored 'General case' 0 CA--C 1.571 1.764 0 N-CA-C 116.496 2.036 . . . . 0.0 116.496 169.454 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.532 ' HZ2' ' CD ' ' A' ' 4' ' ' GLU . 23.6 ttpt -54.52 -47.82 72.68 Favored 'General case' 0 N--CA 1.504 2.235 0 CA-C-N 119.895 1.225 . . . . 0.0 113.602 168.477 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.64 -47.71 81.49 Favored 'General case' 0 CA--C 1.573 1.853 0 N-CA-C 114.77 1.396 . . . . 0.0 114.77 167.029 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.256 29.3 m170 -52.09 -53.62 40.16 Favored 'General case' 0 CA--C 1.574 1.891 0 N-CA-C 115.251 1.574 . . . . 0.0 115.251 170.298 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.11 -50.14 62.26 Favored 'General case' 0 CA--C 1.573 1.831 0 CA-C-N 121.471 1.941 . . . . 0.0 115.842 164.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.8 tptm -53.67 -46.23 70.55 Favored 'General case' 0 N--CA 1.497 1.916 0 N-CA-C 116.131 1.9 . . . . 0.0 116.131 175.773 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.02 -66.91 0.48 Allowed 'General case' 0 CA--C 1.564 1.509 0 CA-C-O 118.35 -0.833 . . . . 0.0 112.652 167.778 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -32.37 -31.54 0.01 OUTLIER 'General case' 0 N--CA 1.509 2.499 0 N-CA-C 120.327 3.455 . . . . 0.0 120.327 169.799 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -79.84 -69.63 0.57 Allowed 'General case' 0 CA--C 1.59 2.514 0 C-N-CA 125.709 1.604 . . . . 0.0 112.574 166.427 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -92.35 -46.42 7.7 Favored 'General case' 0 N--CA 1.506 2.368 0 N-CA-C 118.096 2.628 . . . . 0.0 118.096 176.836 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -74.64 -120.49 0.1 OUTLIER Glycine 0 N--CA 1.495 2.627 0 C-N-CA 125.04 1.305 . . . . 0.0 114.436 166.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . 0.827 ' SG ' ' N ' ' A' ' 18' ' ' NH2 . 19.6 p -161.39 -66.27 0.06 Allowed 'General case' 0 CA--C 1.547 0.842 0 CA-C-O 124.258 1.98 . . . . 0.0 111.458 166.446 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . 0.827 ' N ' ' SG ' ' A' ' 17' ' ' CYS . . . . . . . . 0 C--N 1.317 -0.845 0 CA-C-N 113.879 -1.509 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.054 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 91.2 m -102.69 -16.12 16.11 Favored 'General case' 0 N--CA 1.508 2.445 0 O-C-N 117.226 -3.421 . . . . 0.0 116.623 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -174.03 -96.3 0.1 Allowed Glycine 0 CA--C 1.542 1.748 0 CA-C-N 123.564 2.893 . . . . 0.0 112.967 168.603 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -93.64 -47.39 6.83 Favored 'General case' 0 N--CA 1.493 1.694 0 N-CA-C 117.81 2.522 . . . . 0.0 117.81 -168.802 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -56.93 -46.29 82.14 Favored 'General case' 0 N--CA 1.506 2.335 0 CA-C-N 121.714 2.052 . . . . 0.0 111.648 166.62 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -50.66 -53.93 27.08 Favored 'General case' 0 N--CA 1.486 1.355 0 CA-C-O 116.842 -1.552 . . . . 0.0 113.225 166.047 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.59 -51.37 68.88 Favored 'General case' 0 CA--C 1.584 2.265 0 CA-C-N 121.28 1.854 . . . . 0.0 115.73 -178.452 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 59.1 tttp -54.54 -51.09 66.28 Favored 'General case' 0 CA--C 1.568 1.652 0 N-CA-C 115.609 1.707 . . . . 0.0 115.609 169.212 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.18 -40.69 82.15 Favored 'General case' 0 CA--C 1.562 1.417 0 N-CA-C 116.37 1.989 . . . . 0.0 116.37 168.065 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.341 67.6 m170 -69.91 -42.37 73.44 Favored 'General case' 0 CA--C 1.584 2.263 0 C-N-CA 123.764 0.826 . . . . 0.0 111.065 -178.243 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.29 -50.1 74.97 Favored 'General case' 0 CA--C 1.577 2.006 0 N-CA-C 115.38 1.622 . . . . 0.0 115.38 164.422 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -52.92 -47.29 68.09 Favored 'General case' 0 N--CA 1.508 2.441 0 N-CA-C 113.655 0.983 . . . . 0.0 113.655 171.651 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -49.82 -73.54 0.04 OUTLIER 'General case' 0 CA--C 1.569 1.679 0 C-N-CA 124.028 0.931 . . . . 0.0 112.476 166.775 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -36.88 -26.71 0.01 OUTLIER 'General case' 0 CA--C 1.593 2.608 0 N-CA-C 120.598 3.555 . . . . 0.0 120.598 168.397 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 4.7 tm-20 -79.26 -77.67 0.17 Allowed 'General case' 0 CA--C 1.585 2.307 0 C-N-CA 125.956 1.702 . . . . 0.0 112.036 166.778 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -95.68 -33.07 12.47 Favored 'General case' 0 N--CA 1.503 2.178 0 N-CA-C 117.582 2.438 . . . . 0.0 117.582 179.038 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -73.04 -119.56 0.07 OUTLIER Glycine 0 N--CA 1.499 2.839 0 O-C-N 121.167 -0.958 . . . . 0.0 112.31 166.052 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 30.0 p -161.12 -35.62 0.05 OUTLIER 'General case' 0 CA--C 1.57 1.732 0 N-CA-C 116.134 1.901 . . . . 0.0 116.134 165.874 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.731 1 O-C-N 115.745 -4.347 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.244 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 30.0 m -85.45 -8.69 58.25 Favored 'General case' 0 N--CA 1.511 2.606 0 O-C-N 117.291 -3.381 . . . . 0.0 117.692 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 147.36 96.2 0.17 Allowed Glycine 0 C--N 1.354 1.569 0 CA-C-N 123.047 2.658 . . . . 0.0 113.57 -169.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -71.24 -33.91 70.27 Favored 'General case' 0 N--CA 1.493 1.679 0 CA-C-N 119.977 1.888 . . . . 0.0 114.659 168.339 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 0.442 ' CD ' ' HZ1' ' A' ' 7' ' ' LYS . 55.6 mm-40 -62.95 -40.97 99.3 Favored 'General case' 0 CA--C 1.582 2.194 0 CA-C-N 119.604 1.093 . . . . 0.0 112.904 165.012 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.66 -50.67 71.4 Favored 'General case' 0 N--CA 1.495 1.805 0 CA-C-O 116.922 -1.513 . . . . 0.0 112.855 166.385 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.19 -42.34 76.98 Favored 'General case' 0 CA--C 1.576 1.955 0 N-CA-C 116.654 2.094 . . . . 0.0 116.654 169.401 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.442 ' HZ1' ' CD ' ' A' ' 4' ' ' GLU . 26.9 tttm -57.9 -45.72 86.01 Favored 'General case' 0 N--CA 1.495 1.812 0 N-CA-C 113.28 0.844 . . . . 0.0 113.28 169.297 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.31 -42.5 95.68 Favored 'General case' 0 CA--C 1.572 1.789 0 N-CA-C 115.068 1.507 . . . . 0.0 115.068 165.849 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.257 30.1 m170 -54.12 -54.9 33.19 Favored 'General case' 0 CA--C 1.583 2.212 0 N-CA-C 114.671 1.36 . . . . 0.0 114.671 170.161 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.04 -48.66 67.44 Favored 'General case' 0 CA--C 1.576 1.943 0 N-CA-C 116.646 2.091 . . . . 0.0 116.646 165.152 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.39 -45.09 80.73 Favored 'General case' 0 N--CA 1.504 2.251 0 N-CA-C 114.403 1.26 . . . . 0.0 114.403 175.463 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.59 -69.84 0.14 Allowed 'General case' 0 CA--C 1.566 1.576 0 C-N-CA 124.189 0.995 . . . . 0.0 111.923 168.009 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -33.83 -30.63 0.01 OUTLIER 'General case' 0 CA--C 1.592 2.572 0 N-CA-C 119.807 3.262 . . . . 0.0 119.807 167.7 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -74.86 -74.21 0.21 Allowed 'General case' 0 CA--C 1.588 2.433 0 C-N-CA 125.885 1.674 . . . . 0.0 112.698 166.471 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -98.33 -39.73 8.67 Favored 'General case' 0 N--CA 1.51 2.547 0 N-CA-C 118.065 2.617 . . . . 0.0 118.065 176.107 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -66.01 -115.67 0.01 OUTLIER Glycine 0 N--CA 1.494 2.543 0 C-N-CA 124.438 1.018 . . . . 0.0 113.812 167.185 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . 2.69 35.2 m 51.87 11.87 0.16 Allowed 'General case' 0 N--CA 1.482 1.137 0 N-CA-C 119.995 3.332 . . . . 0.0 119.995 165.307 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.316 -0.866 0 CA-C-N 113.47 -1.695 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.066 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 59.8 m -74.29 -7.12 51.7 Favored 'General case' 0 N--CA 1.507 2.421 0 N-CA-C 117.941 2.571 . . . . 0.0 117.941 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -93.8 -46.23 3.21 Favored Glycine 0 N--CA 1.496 2.665 0 CA-C-N 121.688 2.04 . . . . 0.0 117.945 179.225 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -77.69 -43.28 31.68 Favored 'General case' 0 N--CA 1.488 1.426 0 N-CA-C 116.529 2.048 . . . . 0.0 116.529 177.039 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . 0.268 21.0 mm-40 -62.82 -32.98 74.29 Favored 'General case' 0 N--CA 1.5 2.069 0 CA-C-N 121.745 2.066 . . . . 0.0 114.131 167.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -59.44 -52.36 65.91 Favored 'General case' 0 N--CA 1.493 1.691 0 O-C-N 120.539 -1.351 . . . . 0.0 111.272 162.637 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.61 -49.8 76.14 Favored 'General case' 0 CA--C 1.589 2.447 0 CA-C-N 120.116 1.325 . . . . 0.0 114.482 -177.538 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 1.2 tmtm? -53.29 -48.22 68.55 Favored 'General case' 0 CA--C 1.572 1.819 0 C-N-CA 126.921 2.089 . . . . 0.0 114.53 168.273 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -56.6 -40.92 76.15 Favored 'General case' 0 CA--C 1.574 1.891 0 N-CA-C 114.949 1.463 . . . . 0.0 114.949 166.901 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.335 64.8 m170 -66.94 -41.52 86.85 Favored 'General case' 0 CA--C 1.582 2.18 0 O-C-N 120.241 -1.537 . . . . 0.0 112.211 -178.534 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.31 -45.82 92.84 Favored 'General case' 0 CA--C 1.577 2.005 0 N-CA-C 114.082 1.141 . . . . 0.0 114.082 163.472 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 4.8 tppt? -46.69 -51.55 15.8 Favored 'General case' 0 N--CA 1.513 2.711 0 N-CA-C 115.312 1.597 . . . . 0.0 115.312 169.234 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -48.91 -77.07 0.02 OUTLIER 'General case' 0 CA--C 1.566 1.571 0 C-N-CA 124.401 1.081 . . . . 0.0 112.486 167.334 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -47.45 -6.6 0.01 OUTLIER 'General case' 0 CA--C 1.579 2.086 0 N-CA-C 120.662 3.579 . . . . 0.0 120.662 168.024 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 11.8 tt0 -90.13 -63.86 1.22 Allowed 'General case' 0 N--CA 1.502 2.136 0 CA-C-N 120.579 1.536 . . . . 0.0 108.717 174.183 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -101.05 59.5 0.91 Allowed 'General case' 0 CA--C 1.563 1.464 0 O-C-N 121.622 -0.673 . . . . 0.0 111.956 168.537 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -9.7 75.91 0.0 OUTLIER Glycine 1 N--CA 1.526 4.66 0 CA-C-O 127.491 3.828 . . . . 0.0 119.147 -163.946 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 14.8 p 31.5 51.82 0.17 Allowed 'General case' 0 CA--C 1.58 2.13 1 CA-C-N 104.253 -5.973 . . . . 0.0 120.136 -165.751 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.312 -1.061 1 O-C-N 115.29 -4.631 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . 0.63 H192 ' HB ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.273 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 8.2 m -87.0 -9.32 55.85 Favored 'General case' 0 N--CA 1.51 2.544 0 O-C-N 117.201 -3.437 . . . . 0.0 117.453 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 153.18 95.49 0.12 Allowed Glycine 0 CA--C 1.54 1.656 0 CA-C-N 123.543 2.883 . . . . 0.0 114.413 -169.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -72.69 -33.73 66.68 Favored 'General case' 0 N--CA 1.493 1.685 0 CA-C-N 119.612 1.706 . . . . 0.0 115.047 168.266 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -63.82 -42.16 97.72 Favored 'General case' 0 CA--C 1.581 2.137 0 O-C-N 120.99 -1.069 . . . . 0.0 112.942 165.752 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.75 -48.25 72.84 Favored 'General case' 0 N--CA 1.495 1.815 0 CA-C-O 117.253 -1.356 . . . . 0.0 112.853 165.83 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.12 -41.7 84.19 Favored 'General case' 0 CA--C 1.576 1.97 0 N-CA-C 116.019 1.859 . . . . 0.0 116.019 168.904 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 5.6 tmtm? -57.22 -43.82 83.18 Favored 'General case' 0 CA--C 1.58 2.104 0 N-CA-C 113.508 0.929 . . . . 0.0 113.508 169.134 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.9 -43.46 98.79 Favored 'General case' 0 CA--C 1.57 1.716 0 N-CA-C 115.021 1.489 . . . . 0.0 115.021 165.806 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 30.3 m170 -53.63 -56.18 19.42 Favored 'General case' 0 CA--C 1.57 1.712 0 CA-C-O 116.016 -1.945 . . . . 0.0 113.605 169.588 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.34 -52.22 38.79 Favored 'General case' 0 CA--C 1.575 1.91 0 CA-C-N 122.261 2.301 . . . . 0.0 116.555 165.418 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.594 ' HZ3' ' C21' ' A' ' 20' ' ' PC3 . 1.3 tmmt? -51.21 -50.32 59.33 Favored 'General case' 0 N--CA 1.507 2.378 0 N-CA-C 115.795 1.776 . . . . 0.0 115.795 174.534 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.15 -74.16 0.1 Allowed 'General case' 0 CA--C 1.568 1.647 0 CA-C-O 116.747 -1.597 . . . . 0.0 112.061 168.531 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -27.65 -33.42 0.01 OUTLIER 'General case' 0 N--CA 1.513 2.7 0 N-CA-C 121.507 3.892 . . . . 0.0 121.507 169.696 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -75.44 -64.79 0.99 Allowed 'General case' 0 CA--C 1.592 2.564 0 C-N-CA 124.457 1.103 . . . . 0.0 112.354 166.532 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -90.64 -57.0 2.98 Favored 'General case' 0 CA--C 1.588 2.411 0 N-CA-C 117.781 2.512 . . . . 0.0 117.781 172.598 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -76.81 -122.52 0.19 Allowed Glycine 0 N--CA 1.493 2.45 0 N-CA-C 117.122 1.609 . . . . 0.0 117.122 167.737 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . 0.643 ' SG ' ' N ' ' A' ' 18' ' ' NH2 . 17.4 p -151.45 -41.88 0.12 Allowed 'General case' 0 N--CA 1.479 1.024 0 CA-C-O 126.12 2.867 . . . . 0.0 109.581 167.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . 0.643 ' N ' ' SG ' ' A' ' 17' ' ' CYS . . . . . . . . 0 C--N 1.316 -0.859 0 CA-C-N 111.865 -2.425 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.254 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 59.6 m -92.44 -6.8 49.19 Favored 'General case' 0 CA--C 1.585 2.302 1 O-C-N 116.221 -4.05 . . . . 0.0 117.047 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -90.85 -54.7 2.0 Allowed Glycine 0 N--CA 1.499 2.887 0 CA-C-N 122.082 2.219 . . . . 0.0 118.363 -171.256 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -69.37 -34.16 74.14 Favored 'General case' 0 N--CA 1.495 1.785 0 N-CA-C 117.261 2.319 . . . . 0.0 117.261 169.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.98 -52.3 65.81 Favored 'General case' 0 N--CA 1.5 2.028 0 CA-C-N 119.066 0.848 . . . . 0.0 112.639 167.082 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -50.77 -50.89 54.82 Favored 'General case' 0 N--CA 1.493 1.683 0 CA-C-O 118.226 -0.892 . . . . 0.0 113.117 165.896 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.67 -48.74 80.48 Favored 'General case' 0 CA--C 1.578 2.055 0 N-CA-C 114.786 1.402 . . . . 0.0 114.786 -178.107 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.3 -58.42 7.14 Favored 'General case' 0 N--CA 1.489 1.493 0 C-N-CA 124.914 1.286 . . . . 0.0 113.645 168.814 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.84 -41.59 15.87 Favored 'General case' 0 CA--C 1.575 1.924 0 N-CA-C 118.234 2.679 . . . . 0.0 118.234 168.515 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.34 63.7 m170 -70.97 -45.26 64.41 Favored 'General case' 0 CA--C 1.571 1.772 0 C-N-CA 123.421 0.689 . . . . 0.0 111.019 -178.32 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.26 -56.82 16.31 Favored 'General case' 0 CA--C 1.566 1.586 0 CA-C-O 115.578 -2.154 . . . . 0.0 111.622 162.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . 0.565 ' HZ2' ' C22' ' A' ' 20' ' ' PC3 . 0.0 OUTLIER -31.72 -56.55 0.28 Allowed 'General case' 0 N--CA 1.523 3.186 0 CA-C-N 122.588 2.449 . . . . 0.0 116.459 171.057 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.46 -79.66 0.02 OUTLIER 'General case' 0 CA--C 1.58 2.102 0 CA-C-N 114.988 -1.005 . . . . 0.0 112.388 167.316 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -46.96 -1.75 0.01 OUTLIER 'General case' 0 CA--C 1.589 2.454 1 N-CA-C 122.269 4.174 . . . . 0.0 122.269 168.605 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 37.1 tt0 -100.17 -60.92 1.44 Allowed 'General case' 0 N--CA 1.506 2.351 0 N-CA-C 105.779 -1.934 . . . . 0.0 105.779 -176.667 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -100.22 56.67 0.93 Allowed 'General case' 0 CA--C 1.573 1.863 0 O-C-N 121.465 -0.772 . . . . 0.0 110.074 164.895 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -10.74 78.6 0.0 OUTLIER Glycine 1 N--CA 1.522 4.433 0 CA-C-O 127.456 3.809 . . . . 0.0 119.104 -165.009 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 3.5 t 28.98 53.76 0.09 Allowed 'General case' 0 CA--C 1.579 2.093 1 CA-C-N 104.544 -5.828 . . . . 0.0 119.88 -165.416 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.314 -0.959 1 O-C-N 115.59 -4.443 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . 0.686 H192 ' HB ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.042 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 44.0 t -87.75 -12.72 44.34 Favored 'General case' 0 N--CA 1.51 2.553 0 N-CA-C 117.199 2.296 . . . . 0.0 117.199 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -154.51 60.92 0.38 Allowed Glycine 0 N--CA 1.488 2.135 0 N-CA-C 119.52 2.568 . . . . 0.0 119.52 -169.39 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -85.72 -43.8 13.08 Favored 'General case' 0 N--CA 1.495 1.811 0 CA-C-N 119.488 1.644 . . . . 0.0 114.851 169.12 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 36.3 tp10 -61.7 -38.29 87.3 Favored 'General case' 0 N--CA 1.506 2.329 0 O-C-N 120.405 -1.435 . . . . 0.0 112.494 165.467 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.23 -49.07 78.36 Favored 'General case' 0 N--CA 1.492 1.654 0 CA-C-O 116.963 -1.494 . . . . 0.0 112.752 165.448 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.51 -41.75 77.24 Favored 'General case' 0 CA--C 1.574 1.904 0 N-CA-C 116.371 1.989 . . . . 0.0 116.371 169.056 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 74.7 tttt -55.53 -46.78 77.03 Favored 'General case' 0 N--CA 1.504 2.249 0 N-CA-C 113.72 1.008 . . . . 0.0 113.72 168.584 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.64 -42.44 96.93 Favored 'General case' 0 CA--C 1.577 1.985 0 N-CA-C 115.067 1.506 . . . . 0.0 115.067 166.419 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.263 30.3 m170 -55.41 -47.5 75.82 Favored 'General case' 0 CA--C 1.579 2.082 0 N-CA-C 115.26 1.578 . . . . 0.0 115.26 169.88 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.94 -50.05 73.79 Favored 'General case' 0 CA--C 1.575 1.934 0 CA-C-N 120.79 1.632 . . . . 0.0 115.112 164.345 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -48.42 -48.61 37.14 Favored 'General case' 0 N--CA 1.507 2.381 0 N-CA-C 115.636 1.717 . . . . 0.0 115.636 171.435 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.46 -74.02 0.05 OUTLIER 'General case' 0 CA--C 1.567 1.616 0 C-N-CA 123.7 0.8 . . . . 0.0 113.08 168.529 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -42.18 -14.25 0.01 OUTLIER 'General case' 0 CA--C 1.577 1.984 0 N-CA-C 119.907 3.299 . . . . 0.0 119.907 167.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -83.14 -60.83 2.02 Favored 'General case' 0 N--CA 1.501 2.089 0 CA-C-N 118.52 0.6 . . . . 0.0 110.692 169.635 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . 0.587 ' O ' ' N ' ' A' ' 18' ' ' NH2 . . . -93.46 57.18 2.56 Favored 'General case' 0 CA--C 1.571 1.787 0 O-C-N 121.426 -0.796 . . . . 0.0 110.82 167.652 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . 0.594 ' C ' ' HN1' ' A' ' 18' ' ' NH2 . . . -11.07 79.23 0.0 OUTLIER Glycine 0 N--CA 1.516 3.979 0 CA-C-O 127.702 3.946 . . . . 0.0 119.622 -163.759 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 18.8 p 48.71 -2.58 0.0 OUTLIER 'General case' 0 N--CA 1.48 1.053 1 CA-C-N 104.176 -6.012 . . . . 0.0 115.103 -166.502 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . 0.594 ' HN1' ' C ' ' A' ' 16' ' ' GLY . . . . . . . . 0 C--N 1.316 -0.858 0 CA-C-N 113.673 -1.603 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.261 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 26.6 p -84.07 -17.95 38.56 Favored 'General case' 0 N--CA 1.505 2.302 0 O-C-N 116.456 -3.902 . . . . 0.0 117.356 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -68.85 -39.54 85.47 Favored Glycine 0 N--CA 1.5 2.932 0 N-CA-C 119.053 2.381 . . . . 0.0 119.053 173.268 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -75.1 -38.18 61.26 Favored 'General case' 0 CA--C 1.566 1.571 0 N-CA-C 115.505 1.668 . . . . 0.0 115.505 169.274 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 14.1 tp10 -58.77 -43.83 90.5 Favored 'General case' 0 N--CA 1.504 2.225 0 CA-C-N 121.818 2.099 . . . . 0.0 112.182 167.14 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -49.54 -59.24 3.94 Favored 'General case' 0 N--CA 1.489 1.518 0 CA-C-O 117.634 -1.174 . . . . 0.0 111.548 164.521 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.45 -54.0 52.01 Favored 'General case' 0 CA--C 1.587 2.396 0 N-CA-C 115.898 1.814 . . . . 0.0 115.898 -173.712 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 16.5 tttt -51.36 -57.98 7.47 Favored 'General case' 0 N--CA 1.493 1.701 0 C-N-CA 126.507 1.923 . . . . 0.0 114.585 168.859 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.92 -32.8 47.51 Favored 'General case' 0 CA--C 1.558 1.28 0 N-CA-C 117.519 2.414 . . . . 0.0 117.519 168.541 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.332 67.0 m170 -72.71 -51.56 18.8 Favored 'General case' 0 CA--C 1.563 1.465 0 CA-C-O 117.902 -1.047 . . . . 0.0 109.833 -178.149 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -51.75 -51.64 54.72 Favored 'General case' 0 CA--C 1.58 2.133 0 N-CA-C 115.461 1.652 . . . . 0.0 115.461 163.872 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . 0.561 ' HZ2' ' C21' ' A' ' 20' ' ' PC3 . 12.6 tmtt? -60.24 -43.53 95.99 Favored 'General case' 0 N--CA 1.5 2.058 0 N-CA-C 115.656 1.725 . . . . 0.0 115.656 179.007 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.13 -69.87 0.23 Allowed 'General case' 0 CA--C 1.57 1.726 0 C-N-CA 123.133 0.573 . . . . 0.0 111.016 167.699 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -31.26 -33.0 0.01 OUTLIER 'General case' 0 CA--C 1.594 2.638 0 N-CA-C 120.567 3.543 . . . . 0.0 120.567 167.673 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 8.7 tt0 -76.48 -78.12 0.13 Allowed 'General case' 0 CA--C 1.589 2.454 0 C-N-CA 126.306 1.842 . . . . 0.0 112.14 166.786 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -87.36 -44.26 11.51 Favored 'General case' 0 CA--C 1.58 2.101 0 N-CA-C 116.938 2.199 . . . . 0.0 116.938 179.38 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -73.08 -128.8 0.12 Allowed Glycine 0 CA--C 1.551 2.342 0 C-N-CA 124.735 1.16 . . . . 0.0 114.583 166.859 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 5.9 p -169.89 -177.6 2.67 Favored 'General case' 0 CA--C 1.58 2.096 0 CA-C-O 123.777 1.751 . . . . 0.0 111.241 166.577 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.317 -0.807 1 O-C-N 115.443 -4.536 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . 0.799 ' O23' ' C4 ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.032 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . 2.63 89.9 m 91.2 -3.68 0.23 Allowed 'General case' 0 N--CA 1.511 2.598 0 N-CA-C 117.579 2.437 . . . . 0.0 117.579 . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 146.54 -60.91 0.47 Allowed Glycine 0 N--CA 1.487 2.084 0 CA-C-N 121.328 1.876 . . . . 0.0 114.55 178.477 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.83 -42.91 12.89 Favored 'General case' 0 N--CA 1.49 1.562 0 N-CA-C 116.992 2.219 . . . . 0.0 116.992 -176.465 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 39.2 mt-10 -59.73 -44.36 93.81 Favored 'General case' 0 CA--C 1.581 2.145 0 CA-C-N 120.706 1.594 . . . . 0.0 112.655 165.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.87 -49.16 69.12 Favored 'General case' 0 N--CA 1.492 1.653 0 N-CA-C 113.697 0.999 . . . . 0.0 113.697 166.065 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.55 -42.4 87.79 Favored 'General case' 0 CA--C 1.568 1.662 0 N-CA-C 115.849 1.796 . . . . 0.0 115.849 168.88 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.35 -32.7 72.6 Favored 'General case' 0 CA--C 1.575 1.94 0 CA-C-N 120.322 1.419 . . . . 0.0 114.169 168.888 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.2 -46.34 77.62 Favored 'General case' 0 CA--C 1.581 2.17 0 CA-C-N 120.237 1.38 . . . . 0.0 114.473 165.75 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.268 27.5 m170 -54.76 -55.4 30.46 Favored 'General case' 0 N--CA 1.503 2.194 0 C-N-CA 124.347 1.059 . . . . 0.0 112.981 169.617 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.37 -53.64 42.17 Favored 'General case' 0 CA--C 1.563 1.446 0 CA-C-O 116.173 -1.87 . . . . 0.0 114.101 164.176 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -39.99 -45.26 1.87 Allowed 'General case' 0 N--CA 1.519 2.976 0 CA-C-N 121.851 2.114 . . . . 0.0 116.371 171.912 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.46 -75.03 0.09 Allowed 'General case' 0 CA--C 1.571 1.772 0 N-CA-C 112.596 0.591 . . . . 0.0 112.596 166.846 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -41.72 -11.75 0.01 OUTLIER 'General case' 0 CA--C 1.606 3.102 1 N-CA-C 122.687 4.329 . . . . 0.0 122.687 168.726 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . 0.26 42.8 tt0 -100.42 -69.46 0.77 Allowed 'General case' 0 CA--C 1.58 2.131 0 C-N-CA 129.957 3.303 . . . . 0.0 110.532 175.545 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -95.53 -37.42 10.88 Favored 'General case' 0 CA--C 1.583 2.236 0 N-CA-C 117.939 2.57 . . . . 0.0 117.939 172.17 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . 0.454 ' O ' ' N ' ' A' ' 18' ' ' NH2 . . . -74.55 -122.86 0.11 Allowed Glycine 0 N--CA 1.493 2.46 0 C-N-CA 124.865 1.221 . . . . 0.0 115.667 167.766 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . 2.696 80.7 m 54.17 -3.46 0.02 OUTLIER 'General case' 0 N--CA 1.487 1.41 0 N-CA-C 119.333 3.086 . . . . 0.0 119.333 166.133 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . 0.454 ' N ' ' O ' ' A' ' 16' ' ' GLY . . . . . . . . 0 C--N 1.316 -0.867 0 CA-C-N 113.3 -1.773 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.117 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 68.8 m -89.11 -9.07 52.46 Favored 'General case' 0 N--CA 1.504 2.253 0 N-CA-C 117.204 2.298 . . . . 0.0 117.204 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -102.23 -82.25 1.63 Allowed Glycine 0 N--CA 1.493 2.448 0 CA-C-N 122.256 2.298 . . . . 0.0 114.691 175.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -76.49 -37.69 56.43 Favored 'General case' 0 N--CA 1.492 1.647 0 N-CA-C 116.967 2.21 . . . . 0.0 116.967 176.741 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 3.2 mp0 -57.98 -43.8 86.77 Favored 'General case' 0 N--CA 1.496 1.849 0 CA-C-N 119.648 1.113 . . . . 0.0 113.643 168.559 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -59.06 -51.02 71.86 Favored 'General case' 0 N--CA 1.489 1.521 0 CA-C-O 117.248 -1.358 . . . . 0.0 112.148 164.891 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.65 -50.69 72.34 Favored 'General case' 0 CA--C 1.586 2.347 0 CA-C-N 120.74 1.609 . . . . 0.0 114.854 -176.197 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 33.6 ttpt -51.25 -52.22 46.78 Favored 'General case' 0 N--CA 1.495 1.824 0 C-N-CA 126.534 1.934 . . . . 0.0 114.782 167.921 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -56.64 -36.81 69.93 Favored 'General case' 0 CA--C 1.571 1.768 0 N-CA-C 117.376 2.362 . . . . 0.0 117.376 168.252 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.36 68.0 m170 -70.74 -46.47 62.96 Favored 'General case' 0 CA--C 1.576 1.97 0 C-N-CA 124.476 1.11 . . . . 0.0 110.547 -179.886 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.63 -46.65 70.58 Favored 'General case' 0 CA--C 1.569 1.701 0 N-CA-C 114.613 1.338 . . . . 0.0 114.613 163.547 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . 0.544 ' HZ2' ' C22' ' A' ' 20' ' ' PC3 . 7.4 ttpt -54.16 -62.17 1.83 Allowed 'General case' 0 N--CA 1.51 2.529 0 CA-C-N 120.878 1.672 . . . . 0.0 113.323 170.939 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -26.62 -68.23 0.05 OUTLIER 'General case' 0 CA--C 1.576 1.953 0 N-CA-C 115.56 1.689 . . . . 0.0 115.56 168.213 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -55.65 -34.22 64.76 Favored 'General case' 0 CA--C 1.585 2.295 0 N-CA-C 120.334 3.457 . . . . 0.0 120.334 167.916 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -98.51 72.0 2.03 Favored 'General case' 0 N--CA 1.512 2.642 0 N-CA-C 103.453 -2.795 . . . . 0.0 103.453 170.589 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 0.307 . . -3.78 64.8 0.0 OUTLIER 'General case' 0 N--CA 1.499 2.013 2 N-CA-C 125.085 5.217 . . . . 0.0 125.085 -161.261 . . . . . . . . 3 2 . 1 . 011 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -101.74 7.0 55.16 Favored Glycine 0 CA--C 1.557 2.714 1 CA-C-N 104.204 -5.907 . . . . 0.0 115.567 162.387 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 42.5 t -6.21 -90.15 0.0 OUTLIER 'General case' 0 CA--C 1.581 2.152 0 N-CA-C 120.233 3.419 . . . . 0.0 120.233 -159.299 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.318 -0.781 0 O-C-N 116.665 -3.772 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . 0.76 ' CB ' ' O4 ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.04 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 43.9 t -70.76 -7.81 47.71 Favored 'General case' 0 N--CA 1.515 2.782 0 N-CA-C 117.69 2.478 . . . . 0.0 117.69 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -88.09 -36.59 8.22 Favored Glycine 0 CA--C 1.555 2.535 0 CA-C-N 121.097 1.771 . . . . 0.0 116.431 168.122 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -81.61 -42.54 19.9 Favored 'General case' 0 N--CA 1.489 1.489 0 N-CA-C 117.035 2.235 . . . . 0.0 117.035 -179.297 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 74.3 mm-40 -61.42 -42.71 99.16 Favored 'General case' 0 CA--C 1.581 2.146 0 CA-C-N 120.753 1.615 . . . . 0.0 112.774 166.554 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.89 -48.05 76.3 Favored 'General case' 0 N--CA 1.491 1.608 0 CA-C-O 116.646 -1.645 . . . . 0.0 113.326 165.673 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.59 -41.16 76.51 Favored 'General case' 0 CA--C 1.572 1.817 0 N-CA-C 116.41 2.004 . . . . 0.0 116.41 169.251 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 34.0 ttmt -56.59 -46.92 80.55 Favored 'General case' 0 N--CA 1.501 2.099 0 CA-C-N 119.949 1.249 . . . . 0.0 113.695 169.128 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.71 -39.85 92.95 Favored 'General case' 0 CA--C 1.572 1.816 0 N-CA-C 115.353 1.612 . . . . 0.0 115.353 166.63 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.257 36.3 m170 -57.49 -55.0 40.53 Favored 'General case' 0 N--CA 1.495 1.812 0 CA-C-O 116.316 -1.802 . . . . 0.0 113.75 169.541 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.27 -51.04 48.19 Favored 'General case' 0 CA--C 1.574 1.868 0 CA-C-N 122.212 2.278 . . . . 0.0 116.102 164.933 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.481 ' HZ3' ' CD ' ' A' ' 14' ' ' GLU . 29.9 tptt -61.96 -40.21 94.77 Favored 'General case' 0 N--CA 1.499 2.02 0 N-CA-C 116.061 1.874 . . . . 0.0 116.061 178.116 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.09 -69.09 0.3 Allowed 'General case' 0 CA--C 1.571 1.778 0 CA-C-O 117.395 -1.288 . . . . 0.0 110.325 166.605 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -30.81 -32.68 0.01 OUTLIER 'General case' 0 N--CA 1.513 2.72 0 N-CA-C 120.359 3.466 . . . . 0.0 120.359 168.314 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.481 ' CD ' ' HZ3' ' A' ' 11' ' ' LYS . 2.1 tt0 -74.69 -70.36 0.41 Allowed 'General case' 0 CA--C 1.593 2.624 0 C-N-CA 125.123 1.369 . . . . 0.0 112.261 165.411 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -92.57 -49.56 6.05 Favored 'General case' 0 CA--C 1.586 2.349 0 N-CA-C 117.522 2.415 . . . . 0.0 117.522 177.211 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -75.11 -125.68 0.16 Allowed Glycine 0 N--CA 1.497 2.744 0 C-N-CA 124.703 1.144 . . . . 0.0 114.425 166.796 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . 0.828 ' SG ' ' N ' ' A' ' 18' ' ' NH2 . 0.5 OUTLIER -160.92 -147.55 0.15 Allowed 'General case' 0 CA--C 1.555 1.154 0 CA-C-O 125.129 2.395 . . . . 0.0 112.914 165.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . 0.828 ' N ' ' SG ' ' A' ' 17' ' ' CYS . . . . . . . . 0 C--N 1.316 -0.864 0 CA-C-N 112.859 -1.973 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.032 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 42.4 t -83.76 -17.78 40.01 Favored 'General case' 0 N--CA 1.508 2.474 0 N-CA-C 117.55 2.426 . . . . 0.0 117.55 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -84.54 -3.59 88.29 Favored Glycine 0 CA--C 1.553 2.41 0 N-CA-C 119.175 2.43 . . . . 0.0 119.175 176.405 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -88.58 -50.2 6.42 Favored 'General case' 0 N--CA 1.494 1.76 0 CA-C-N 122.28 3.04 . . . . 0.0 115.982 -179.837 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 16.1 tp10 -61.02 -35.27 76.42 Favored 'General case' 0 N--CA 1.509 2.525 0 CA-C-N 121.316 1.871 . . . . 0.0 112.891 166.266 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.54 -54.15 49.24 Favored 'General case' 0 N--CA 1.488 1.433 0 CA-C-O 116.956 -1.497 . . . . 0.0 111.042 163.385 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.03 -48.17 76.47 Favored 'General case' 0 CA--C 1.587 2.379 0 CA-C-N 121.175 1.807 . . . . 0.0 114.884 -176.398 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . 0.256 76.5 tttt -54.25 -50.1 67.99 Favored 'General case' 0 CA--C 1.573 1.838 0 C-N-CA 126.684 1.993 . . . . 0.0 114.069 168.284 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.05 -36.16 72.36 Favored 'General case' 0 CA--C 1.57 1.736 0 N-CA-C 116.241 1.941 . . . . 0.0 116.241 166.25 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . . 64.1 m170 -67.47 -54.29 21.47 Favored 'General case' 0 CA--C 1.564 1.51 0 C-N-CA 125.161 1.384 . . . . 0.0 109.911 -178.741 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -51.73 -50.34 60.78 Favored 'General case' 0 CA--C 1.572 1.809 0 N-CA-C 115.432 1.641 . . . . 0.0 115.432 165.084 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 30.8 ttmt -55.59 -46.29 77.3 Favored 'General case' 0 N--CA 1.504 2.226 0 N-CA-C 115.581 1.697 . . . . 0.0 115.581 175.786 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.63 -76.78 0.05 Allowed 'General case' 0 CA--C 1.563 1.476 0 CA-C-O 117.691 -1.147 . . . . 0.0 111.879 167.68 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -24.78 -37.47 0.01 OUTLIER 'General case' 0 N--CA 1.505 2.307 0 N-CA-C 121.33 3.826 . . . . 0.0 121.33 169.243 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 19.0 mm-40 -77.07 -65.33 0.96 Allowed 'General case' 0 CA--C 1.593 2.629 0 C-N-CA 124.976 1.31 . . . . 0.0 112.833 167.018 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -91.14 -57.15 2.89 Favored 'General case' 0 CA--C 1.586 2.34 0 N-CA-C 117.585 2.439 . . . . 0.0 117.585 174.003 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -68.75 -126.95 0.03 OUTLIER Glycine 0 N--CA 1.5 2.936 0 O-C-N 120.987 -1.07 . . . . 0.0 115.02 166.481 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -161.83 156.29 22.48 Favored 'General case' 0 CA--C 1.575 1.938 0 CA-C-O 125.771 2.701 . . . . 0.0 114.172 167.804 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.737 1 O-C-N 115.864 -4.273 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . 0.799 ' O6 ' ' N ' ' A' ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.185 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 43.2 t -83.88 -21.69 31.88 Favored 'General case' 0 N--CA 1.51 2.555 0 N-CA-C 117.37 2.359 . . . . 0.0 117.37 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -100.81 -72.36 0.98 Allowed Glycine 0 N--CA 1.491 2.332 0 CA-C-N 122.028 2.195 . . . . 0.0 115.182 178.682 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.22 -39.36 23.2 Favored 'General case' 0 N--CA 1.49 1.541 0 N-CA-C 117.36 2.356 . . . . 0.0 117.36 -177.634 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 33.8 mm-40 -59.04 -44.8 91.83 Favored 'General case' 0 CA--C 1.578 2.047 0 CA-C-N 120.357 1.435 . . . . 0.0 113.928 167.144 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.07 -48.54 79.81 Favored 'General case' 0 N--CA 1.489 1.496 0 N-CA-C 113.74 1.015 . . . . 0.0 113.74 167.316 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.0 -40.7 73.75 Favored 'General case' 0 CA--C 1.571 1.774 0 N-CA-C 116.198 1.925 . . . . 0.0 116.198 168.57 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.37 -47.18 76.17 Favored 'General case' 0 N--CA 1.501 2.089 0 CA-C-N 120.022 1.283 . . . . 0.0 114.267 168.901 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.36 -46.26 90.59 Favored 'General case' 0 CA--C 1.575 1.908 0 N-CA-C 115.83 1.789 . . . . 0.0 115.83 167.249 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.259 32.4 m170 -55.58 -52.64 63.07 Favored 'General case' 0 CA--C 1.578 2.019 0 N-CA-C 114.673 1.36 . . . . 0.0 114.673 171.289 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.51 -50.08 66.17 Favored 'General case' 0 CA--C 1.564 1.49 0 N-CA-C 115.544 1.683 . . . . 0.0 115.544 164.903 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.502 ' HZ3' ' CD ' ' A' ' 14' ' ' GLU . 6.2 tptp -49.85 -46.9 51.82 Favored 'General case' 0 N--CA 1.507 2.417 0 N-CA-C 115.472 1.656 . . . . 0.0 115.472 175.855 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.01 -75.4 0.05 Allowed 'General case' 0 CA--C 1.575 1.933 0 C-N-CA 123.661 0.784 . . . . 0.0 112.829 167.838 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -41.59 -13.53 0.01 OUTLIER 'General case' 0 CA--C 1.58 2.132 0 N-CA-C 120.853 3.649 . . . . 0.0 120.853 168.426 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.502 ' CD ' ' HZ3' ' A' ' 11' ' ' LYS . 1.1 tm-20 -83.04 -61.45 1.86 Allowed 'General case' 0 N--CA 1.499 1.98 0 C-N-CA 124.565 1.146 . . . . 0.0 109.985 170.311 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -91.96 55.7 2.71 Favored 'General case' 0 CA--C 1.573 1.859 0 O-C-N 121.568 -0.707 . . . . 0.0 110.521 166.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . 0.407 ' C ' ' HN1' ' A' ' 18' ' ' NH2 . . . -10.41 76.11 0.0 OUTLIER Glycine 1 N--CA 1.516 4.019 1 CA-C-O 128.926 4.626 . . . . 0.0 119.829 -163.349 . . . . . . . . 4 3 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 38.9 t 61.72 -45.06 0.15 Allowed 'General case' 0 CA--C 1.542 0.643 1 CA-C-N 102.976 -6.612 . . . . 0.0 112.679 -166.662 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . 0.407 ' HN1' ' C ' ' A' ' 16' ' ' GLY . . . . . . . . 0 C--N 1.315 -0.896 0 CA-C-N 113.507 -1.679 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.222 -0.377 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . 2.636 90.7 m 80.99 13.5 0.72 Allowed 'General case' 0 N--CA 1.508 2.433 0 O-C-N 118.512 -2.618 . . . . 0.0 117.559 . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 133.04 -61.14 0.66 Allowed Glycine 0 N--CA 1.49 2.25 0 CA-C-N 120.977 1.717 . . . . 0.0 115.129 -178.901 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -79.29 -44.34 21.87 Favored 'General case' 0 N--CA 1.488 1.43 0 N-CA-C 116.268 1.951 . . . . 0.0 116.268 177.048 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . 0.304 20.2 mm-40 -63.79 -29.8 70.96 Favored 'General case' 0 CA--C 1.576 1.965 0 CA-C-N 121.492 1.951 . . . . 0.0 113.996 167.631 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -60.86 -51.49 69.06 Favored 'General case' 0 N--CA 1.493 1.678 0 O-C-N 120.244 -1.535 . . . . 0.0 111.098 162.45 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.63 -49.35 75.23 Favored 'General case' 0 CA--C 1.593 2.623 0 N-CA-C 114.538 1.31 . . . . 0.0 114.538 -179.278 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 6.7 tptt -50.71 -51.88 45.58 Favored 'General case' 0 N--CA 1.498 1.939 0 C-N-CA 127.39 2.276 . . . . 0.0 114.322 166.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.62 -37.3 67.98 Favored 'General case' 0 CA--C 1.563 1.465 0 N-CA-C 115.99 1.848 . . . . 0.0 115.99 167.323 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.277 65.5 m170 -67.28 -46.69 72.88 Favored 'General case' 0 CA--C 1.569 1.692 0 C-N-CA 124.105 0.962 . . . . 0.0 111.397 179.597 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.88 -51.44 69.07 Favored 'General case' 0 CA--C 1.579 2.094 0 N-CA-C 115.445 1.646 . . . . 0.0 115.445 164.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . 0.45 ' HZ2' ' C21' ' A' ' 20' ' ' PC3 . 8.0 tmtt? -55.29 -43.45 74.8 Favored 'General case' 0 N--CA 1.508 2.465 0 N-CA-C 115.786 1.773 . . . . 0.0 115.786 173.135 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.53 -67.91 0.37 Allowed 'General case' 0 CA--C 1.572 1.804 0 C-N-CA 123.787 0.835 . . . . 0.0 111.117 167.371 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -34.78 -28.65 0.01 OUTLIER 'General case' 0 N--CA 1.511 2.587 0 N-CA-C 119.926 3.306 . . . . 0.0 119.926 168.272 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tm-20 -73.81 -72.06 0.29 Allowed 'General case' 0 CA--C 1.592 2.564 0 C-N-CA 126.042 1.737 . . . . 0.0 111.537 164.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -96.42 -47.02 6.14 Favored 'General case' 0 CA--C 1.585 2.311 0 N-CA-C 117.721 2.489 . . . . 0.0 117.721 176.363 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -75.83 -119.71 0.13 Allowed Glycine 0 N--CA 1.495 2.586 0 N-CA-C 116.467 1.347 . . . . 0.0 116.467 167.821 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 21.5 p -157.06 154.64 29.83 Favored 'General case' 0 CA--C 1.572 1.825 0 CA-C-O 122.728 1.251 . . . . 0.0 112.763 167.202 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.318 -0.792 0 O-C-N 116.554 -3.841 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . 1.294 ' CB ' ' O4 ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.053 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 19.6 t -92.5 -1.72 56.76 Favored 'General case' 0 N--CA 1.511 2.577 0 N-CA-C 116.826 2.158 . . . . 0.0 116.826 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -169.14 85.71 0.09 OUTLIER Glycine 0 CA--C 1.541 1.661 0 CA-C-N 121.678 2.035 . . . . 0.0 112.517 -169.395 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -70.56 -31.85 69.05 Favored 'General case' 0 CA--C 1.571 1.757 0 N-CA-C 116.679 2.103 . . . . 0.0 116.679 169.627 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 47.9 tp10 -62.69 -46.08 89.81 Favored 'General case' 0 N--CA 1.503 2.222 0 O-C-N 121.266 -0.896 . . . . 0.0 112.934 166.485 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.02 -48.46 75.91 Favored 'General case' 0 N--CA 1.491 1.612 0 CA-C-O 116.933 -1.508 . . . . 0.0 112.551 165.797 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.1 -40.56 73.87 Favored 'General case' 0 CA--C 1.571 1.752 0 N-CA-C 116.916 2.191 . . . . 0.0 116.916 169.344 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 32.2 ttpt -57.42 -46.9 83.02 Favored 'General case' 0 N--CA 1.503 2.21 0 CA-C-N 119.84 1.2 . . . . 0.0 113.454 168.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.19 -41.65 89.01 Favored 'General case' 0 CA--C 1.569 1.696 0 N-CA-C 115.735 1.754 . . . . 0.0 115.735 166.501 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 29.5 m170 -55.49 -59.25 5.08 Favored 'General case' 0 N--CA 1.498 1.944 0 CA-C-O 116.504 -1.712 . . . . 0.0 113.031 169.896 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -45.9 -51.66 12.81 Favored 'General case' 0 CA--C 1.574 1.875 0 CA-C-N 122.286 2.312 . . . . 0.0 116.675 165.792 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -60.49 -44.61 95.77 Favored 'General case' 0 N--CA 1.5 2.059 0 N-CA-C 115.072 1.508 . . . . 0.0 115.072 177.766 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.0 -77.44 0.04 OUTLIER 'General case' 0 CA--C 1.564 1.499 0 CA-C-O 116.668 -1.634 . . . . 0.0 110.733 167.105 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.541 ' HA ' ' HN1' ' A' ' 18' ' ' NH2 . . . -22.3 -38.92 0.0 OUTLIER 'General case' 0 N--CA 1.512 2.672 0 N-CA-C 120.4 3.482 . . . . 0.0 120.4 167.556 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.6 tm-20 -77.1 -86.7 0.05 Allowed 'General case' 0 CA--C 1.592 2.569 0 C-N-CA 125.076 1.35 . . . . 0.0 110.458 165.113 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . 2.444 . . -65.15 -48.27 74.12 Favored 'General case' 0 N--CA 1.523 3.224 0 C-N-CA 128.324 2.65 . . . . 0.0 113.106 -173.84 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -82.61 -129.38 1.31 Allowed Glycine 0 N--CA 1.489 2.196 0 CA-C-N 112.779 -2.01 . . . . 0.0 115.346 169.437 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -167.56 105.31 0.52 Allowed 'General case' 0 CA--C 1.549 0.932 0 CA-C-O 123.566 1.65 . . . . 0.0 107.332 167.487 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' NH2 . . . . . 0.744 ' HN2' ' C21' ' A' ' 20' ' ' PC3 . . . . . . . . 0 C--N 1.316 -0.87 0 CA-C-N 113.609 -1.632 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.259 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 56.0 m -86.15 -13.5 46.89 Favored 'General case' 0 N--CA 1.505 2.316 0 O-C-N 116.589 -3.82 . . . . 0.0 116.36 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -76.93 -33.35 46.2 Favored Glycine 0 N--CA 1.499 2.846 0 CA-C-N 122.086 2.221 . . . . 0.0 118.596 177.378 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -73.86 -39.04 64.25 Favored 'General case' 0 CA--C 1.569 1.698 0 CA-C-N 120.143 1.971 . . . . 0.0 115.925 169.273 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 4' ' ' GLU . . . . . 0.439 ' CD ' ' HZ2' ' B' ' 7' ' ' LYS . 45.2 mm-40 -61.92 -40.69 96.35 Favored 'General case' 0 N--CA 1.492 1.673 0 CA-C-N 119.672 1.124 . . . . 0.0 113.329 167.529 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.79 -51.72 67.85 Favored 'General case' 0 N--CA 1.485 1.296 0 CA-C-O 116.96 -1.495 . . . . 0.0 111.758 163.769 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.25 -48.0 79.97 Favored 'General case' 0 CA--C 1.586 2.346 0 CA-C-N 121.097 1.772 . . . . 0.0 114.677 -175.053 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . 0.439 ' HZ2' ' CD ' ' B' ' 4' ' ' GLU . 1.7 tmmm? -55.57 -50.15 70.83 Favored 'General case' 0 CA--C 1.572 1.797 0 C-N-CA 126.039 1.736 . . . . 0.0 114.336 168.39 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.33 -35.19 69.58 Favored 'General case' 0 CA--C 1.571 1.785 0 N-CA-C 116.186 1.921 . . . . 0.0 116.186 166.786 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . . 56.1 m170 -68.25 -52.17 36.99 Favored 'General case' 0 CA--C 1.566 1.574 0 C-N-CA 124.867 1.267 . . . . 0.0 110.521 -178.332 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.81 -50.1 64.32 Favored 'General case' 0 CA--C 1.572 1.808 0 N-CA-C 115.426 1.639 . . . . 0.0 115.426 164.658 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 42.1 tptt -61.74 -39.36 91.31 Favored 'General case' 0 N--CA 1.5 2.065 0 N-CA-C 115.911 1.819 . . . . 0.0 115.911 177.328 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.7 -70.09 0.19 Allowed 'General case' 0 CA--C 1.568 1.666 0 C-N-CA 123.757 0.823 . . . . 0.0 111.028 166.277 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -31.88 -32.49 0.01 OUTLIER 'General case' 0 CA--C 1.589 2.476 0 N-CA-C 120.184 3.402 . . . . 0.0 120.184 168.454 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -76.42 -72.08 0.35 Allowed 'General case' 0 CA--C 1.593 2.627 0 C-N-CA 125.08 1.352 . . . . 0.0 112.551 165.734 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -91.21 -45.71 8.48 Favored 'General case' 0 N--CA 1.504 2.227 0 N-CA-C 117.517 2.414 . . . . 0.0 117.517 178.46 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -74.25 -126.2 0.14 Allowed Glycine 0 N--CA 1.495 2.621 0 C-N-CA 124.602 1.096 . . . . 0.0 113.381 166.473 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 2.2 p -158.61 -50.06 0.06 Allowed 'General case' 0 CA--C 1.568 1.669 0 N-CA-C 114.041 1.126 . . . . 0.0 114.041 165.653 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.634 1 O-C-N 115.625 -4.422 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' PC3 . . . . . 0.831 ' C6C' ' O4 ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.495 1.805 0 N-CA-C 115.195 1.554 . . . . 0.0 115.195 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 33.4 mt-10 -60.83 -45.13 95.67 Favored 'General case' 0 CA--C 1.582 2.194 0 O-C-N 120.722 -1.236 . . . . 0.0 112.309 165.081 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.21 -48.68 70.77 Favored 'General case' 0 N--CA 1.492 1.663 0 CA-C-O 117.343 -1.313 . . . . 0.0 113.299 166.539 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.11 -42.11 80.22 Favored 'General case' 0 CA--C 1.567 1.62 0 N-CA-C 116.061 1.875 . . . . 0.0 116.061 168.91 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 19.0 tptm -58.74 -42.7 89.44 Favored 'General case' 0 N--CA 1.495 1.794 0 N-CA-C 114.242 1.201 . . . . 0.0 114.242 169.188 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.1 -44.6 97.11 Favored 'General case' 0 CA--C 1.569 1.702 0 N-CA-C 114.772 1.397 . . . . 0.0 114.772 166.165 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 27.2 m170 -53.4 -58.34 7.44 Favored 'General case' 0 CA--C 1.576 1.946 0 CA-C-O 116.826 -1.559 . . . . 0.0 113.856 170.158 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.88 -49.41 59.35 Favored 'General case' 0 CA--C 1.571 1.752 0 N-CA-C 116.897 2.184 . . . . 0.0 116.897 165.672 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.505 2.284 0 N-CA-C 115.892 1.812 . . . . 0.0 115.892 176.339 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.569 1.686 0 N-CA-C 114.894 1.442 . . . . 0.0 114.894 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 53.6 mm-40 -61.79 -43.01 99.7 Favored 'General case' 0 CA--C 1.577 2.008 0 CA-C-N 119.779 1.172 . . . . 0.0 113.014 165.327 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.97 -48.15 73.63 Favored 'General case' 0 N--CA 1.494 1.725 0 CA-C-O 117.118 -1.42 . . . . 0.0 112.671 166.57 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.07 -44.94 79.4 Favored 'General case' 0 CA--C 1.577 2.018 0 N-CA-C 117.354 2.353 . . . . 0.0 117.354 169.069 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 77.9 tttt -55.95 -44.54 78.53 Favored 'General case' 0 N--CA 1.502 2.139 0 N-CA-C 113.965 1.098 . . . . 0.0 113.965 168.784 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.59 -40.78 96.02 Favored 'General case' 0 CA--C 1.571 1.787 0 N-CA-C 116.798 2.148 . . . . 0.0 116.798 166.324 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 32.7 m170 -56.9 -57.61 11.74 Favored 'General case' 0 CA--C 1.57 1.719 0 CA-C-O 116.018 -1.944 . . . . 0.0 112.251 169.742 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -47.69 -50.51 24.74 Favored 'General case' 0 CA--C 1.575 1.912 0 CA-C-N 122.084 2.22 . . . . 0.0 116.235 165.412 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 12.0 ttmm . . . . . 0 N--CA 1.504 2.255 0 N-CA-C 115.894 1.813 . . . . 0.0 115.894 172.04 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.488 1.447 0 N-CA-C 117.158 2.281 . . . . 0.0 117.158 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 21.0 mm-40 -65.2 -37.22 86.62 Favored 'General case' 0 CA--C 1.58 2.101 0 CA-C-N 121.345 1.884 . . . . 0.0 113.163 166.888 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.5 -52.49 65.19 Favored 'General case' 0 N--CA 1.494 1.764 0 CA-C-O 117.243 -1.361 . . . . 0.0 112.11 165.348 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -41.78 73.89 Favored 'General case' 0 CA--C 1.573 1.851 0 N-CA-C 116.497 2.036 . . . . 0.0 116.497 169.313 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 22.8 tptm -57.08 -44.74 83.43 Favored 'General case' 0 N--CA 1.492 1.668 0 N-CA-C 114.037 1.125 . . . . 0.0 114.037 168.879 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.29 -42.01 97.94 Favored 'General case' 0 CA--C 1.57 1.749 0 N-CA-C 114.802 1.408 . . . . 0.0 114.802 166.28 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.277 27.7 m170 -58.11 -49.65 76.2 Favored 'General case' 0 CA--C 1.586 2.329 0 N-CA-C 115.19 1.552 . . . . 0.0 115.19 170.194 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.73 -49.39 77.77 Favored 'General case' 0 CA--C 1.572 1.795 0 N-CA-C 115.68 1.733 . . . . 0.0 115.68 165.098 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.507 2.382 0 N-CA-C 115.04 1.496 . . . . 0.0 115.04 170.906 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.488 1.447 0 N-CA-C 117.158 2.281 . . . . 0.0 117.158 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 21.0 mm-40 -65.2 -37.22 86.62 Favored 'General case' 0 CA--C 1.58 2.101 0 CA-C-N 121.345 1.884 . . . . 0.0 113.163 166.888 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.5 -52.49 65.19 Favored 'General case' 0 N--CA 1.494 1.764 0 CA-C-O 117.243 -1.361 . . . . 0.0 112.11 165.348 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -41.78 73.89 Favored 'General case' 0 CA--C 1.573 1.851 0 N-CA-C 116.497 2.036 . . . . 0.0 116.497 169.313 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 22.8 tptm -57.08 -44.74 83.43 Favored 'General case' 0 N--CA 1.492 1.668 0 N-CA-C 114.037 1.125 . . . . 0.0 114.037 168.879 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.29 -42.01 97.94 Favored 'General case' 0 CA--C 1.57 1.749 0 N-CA-C 114.802 1.408 . . . . 0.0 114.802 166.28 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.277 27.7 m170 -58.11 -49.65 76.2 Favored 'General case' 0 CA--C 1.586 2.329 0 N-CA-C 115.19 1.552 . . . . 0.0 115.19 170.194 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.73 -49.39 77.77 Favored 'General case' 0 CA--C 1.572 1.795 0 N-CA-C 115.68 1.733 . . . . 0.0 115.68 165.098 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.507 2.382 0 N-CA-C 115.04 1.496 . . . . 0.0 115.04 170.906 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.494 1.758 0 N-CA-C 116.142 1.905 . . . . 0.0 116.142 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 26.4 mm-40 -62.22 -45.4 93.53 Favored 'General case' 0 CA--C 1.58 2.107 0 O-C-N 121.275 -0.891 . . . . 0.0 113.132 165.398 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.27 -47.81 74.95 Favored 'General case' 0 N--CA 1.494 1.766 0 CA-C-O 116.969 -1.491 . . . . 0.0 113.075 166.456 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.36 -41.41 76.12 Favored 'General case' 0 CA--C 1.574 1.896 0 N-CA-C 116.749 2.129 . . . . 0.0 116.749 169.069 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.4 tttm -57.0 -46.72 82.09 Favored 'General case' 0 N--CA 1.5 2.058 0 CA-C-N 119.277 0.944 . . . . 0.0 113.519 168.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.2 -42.11 94.43 Favored 'General case' 0 CA--C 1.573 1.85 0 N-CA-C 115.174 1.546 . . . . 0.0 115.174 166.06 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 31.7 m170 -54.96 -50.24 69.39 Favored 'General case' 0 CA--C 1.575 1.929 0 CA-C-O 116.884 -1.531 . . . . 0.0 114.841 169.45 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.81 -54.07 43.58 Favored 'General case' 0 CA--C 1.574 1.898 0 CA-C-N 121.537 1.971 . . . . 0.0 115.924 165.237 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.6 tmpt? . . . . . 0 N--CA 1.51 2.545 0 N-CA-C 115.796 1.776 . . . . 0.0 115.796 173.557 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 1.713 0 N-CA-C 117.085 2.254 . . . . 0.0 117.085 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -62.77 -44.12 97.03 Favored 'General case' 0 CA--C 1.573 1.837 0 O-C-N 120.537 -1.352 . . . . 0.0 113.04 166.304 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.25 -51.16 67.52 Favored 'General case' 0 N--CA 1.489 1.479 0 CA-C-O 116.377 -1.773 . . . . 0.0 112.231 166.28 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -54.41 -42.84 70.94 Favored 'General case' 0 CA--C 1.575 1.921 0 N-CA-C 117.123 2.268 . . . . 0.0 117.123 169.441 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 16.8 ttmm -56.93 -48.27 78.67 Favored 'General case' 0 N--CA 1.5 2.058 0 CA-C-N 119.789 1.177 . . . . 0.0 114.167 169.639 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.38 -38.28 83.42 Favored 'General case' 0 CA--C 1.574 1.874 0 N-CA-C 115.758 1.762 . . . . 0.0 115.758 167.034 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.301 42.7 m170 -59.96 -53.45 57.69 Favored 'General case' 0 N--CA 1.497 1.892 0 CA-C-O 117.056 -1.45 . . . . 0.0 113.863 169.783 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.89 -49.84 58.46 Favored 'General case' 0 CA--C 1.577 1.995 0 CA-C-N 121.831 2.105 . . . . 0.0 116.224 164.667 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.501 2.106 0 N-CA-C 115.177 1.547 . . . . 0.0 115.177 174.358 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 1.581 0 N-CA-C 116.786 2.143 . . . . 0.0 116.786 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -60.46 -42.82 96.98 Favored 'General case' 0 CA--C 1.58 2.105 0 CA-C-N 119.993 1.27 . . . . 0.0 113.151 166.553 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.3 -47.82 77.9 Favored 'General case' 0 N--CA 1.491 1.595 0 CA-C-O 117.504 -1.236 . . . . 0.0 113.395 165.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.68 -42.04 82.79 Favored 'General case' 0 CA--C 1.571 1.764 0 N-CA-C 116.496 2.036 . . . . 0.0 116.496 169.454 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 23.6 ttpt -54.52 -47.82 72.68 Favored 'General case' 0 N--CA 1.504 2.235 0 CA-C-N 119.895 1.225 . . . . 0.0 113.602 168.477 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.64 -47.71 81.49 Favored 'General case' 0 CA--C 1.573 1.853 0 N-CA-C 114.77 1.396 . . . . 0.0 114.77 167.029 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.256 29.3 m170 -52.09 -53.62 40.16 Favored 'General case' 0 CA--C 1.574 1.891 0 N-CA-C 115.251 1.574 . . . . 0.0 115.251 170.298 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.11 -50.14 62.26 Favored 'General case' 0 CA--C 1.573 1.831 0 CA-C-N 121.471 1.941 . . . . 0.0 115.842 164.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.8 tptm . . . . . 0 N--CA 1.497 1.916 0 N-CA-C 116.131 1.9 . . . . 0.0 116.131 175.773 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 1.679 0 N-CA-C 114.659 1.355 . . . . 0.0 114.659 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 55.6 mm-40 -62.95 -40.97 99.3 Favored 'General case' 0 CA--C 1.582 2.194 0 CA-C-N 119.604 1.093 . . . . 0.0 112.904 165.012 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.66 -50.67 71.4 Favored 'General case' 0 N--CA 1.495 1.805 0 CA-C-O 116.922 -1.513 . . . . 0.0 112.855 166.385 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.19 -42.34 76.98 Favored 'General case' 0 CA--C 1.576 1.955 0 N-CA-C 116.654 2.094 . . . . 0.0 116.654 169.401 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 26.9 tttm -57.9 -45.72 86.01 Favored 'General case' 0 N--CA 1.495 1.812 0 N-CA-C 113.28 0.844 . . . . 0.0 113.28 169.297 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.31 -42.5 95.68 Favored 'General case' 0 CA--C 1.572 1.789 0 N-CA-C 115.068 1.507 . . . . 0.0 115.068 165.849 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.257 30.1 m170 -54.12 -54.9 33.19 Favored 'General case' 0 CA--C 1.583 2.212 0 N-CA-C 114.671 1.36 . . . . 0.0 114.671 170.161 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.04 -48.66 67.44 Favored 'General case' 0 CA--C 1.576 1.943 0 N-CA-C 116.646 2.091 . . . . 0.0 116.646 165.152 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.504 2.251 0 N-CA-C 114.403 1.26 . . . . 0.0 114.403 175.463 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 1.685 0 N-CA-C 115.047 1.499 . . . . 0.0 115.047 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -63.82 -42.16 97.72 Favored 'General case' 0 CA--C 1.581 2.137 0 O-C-N 120.99 -1.069 . . . . 0.0 112.942 165.752 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.75 -48.25 72.84 Favored 'General case' 0 N--CA 1.495 1.815 0 CA-C-O 117.253 -1.356 . . . . 0.0 112.853 165.83 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.12 -41.7 84.19 Favored 'General case' 0 CA--C 1.576 1.97 0 N-CA-C 116.019 1.859 . . . . 0.0 116.019 168.904 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 5.6 tmtm? -57.22 -43.82 83.18 Favored 'General case' 0 CA--C 1.58 2.104 0 N-CA-C 113.508 0.929 . . . . 0.0 113.508 169.134 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.9 -43.46 98.79 Favored 'General case' 0 CA--C 1.57 1.716 0 N-CA-C 115.021 1.489 . . . . 0.0 115.021 165.806 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 30.3 m170 -53.63 -56.18 19.42 Favored 'General case' 0 CA--C 1.57 1.712 0 CA-C-O 116.016 -1.945 . . . . 0.0 113.605 169.588 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.34 -52.22 38.79 Favored 'General case' 0 CA--C 1.575 1.91 0 CA-C-N 122.261 2.301 . . . . 0.0 116.555 165.418 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 tmmt? . . . . . 0 N--CA 1.507 2.378 0 N-CA-C 115.795 1.776 . . . . 0.0 115.795 174.534 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.495 1.811 0 N-CA-C 114.851 1.426 . . . . 0.0 114.851 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 36.3 tp10 -61.7 -38.29 87.3 Favored 'General case' 0 N--CA 1.506 2.329 0 O-C-N 120.405 -1.435 . . . . 0.0 112.494 165.467 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.23 -49.07 78.36 Favored 'General case' 0 N--CA 1.492 1.654 0 CA-C-O 116.963 -1.494 . . . . 0.0 112.752 165.448 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.51 -41.75 77.24 Favored 'General case' 0 CA--C 1.574 1.904 0 N-CA-C 116.371 1.989 . . . . 0.0 116.371 169.056 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 74.7 tttt -55.53 -46.78 77.03 Favored 'General case' 0 N--CA 1.504 2.249 0 N-CA-C 113.72 1.008 . . . . 0.0 113.72 168.584 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.64 -42.44 96.93 Favored 'General case' 0 CA--C 1.577 1.985 0 N-CA-C 115.067 1.506 . . . . 0.0 115.067 166.419 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.263 30.3 m170 -55.41 -47.5 75.82 Favored 'General case' 0 CA--C 1.579 2.082 0 N-CA-C 115.26 1.578 . . . . 0.0 115.26 169.88 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.94 -50.05 73.79 Favored 'General case' 0 CA--C 1.575 1.934 0 CA-C-N 120.79 1.632 . . . . 0.0 115.112 164.345 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.507 2.381 0 N-CA-C 115.636 1.717 . . . . 0.0 115.636 171.435 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 1.562 0 N-CA-C 116.992 2.219 . . . . 0.0 116.992 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 39.2 mt-10 -59.73 -44.36 93.81 Favored 'General case' 0 CA--C 1.581 2.145 0 CA-C-N 120.706 1.594 . . . . 0.0 112.655 165.925 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.87 -49.16 69.12 Favored 'General case' 0 N--CA 1.492 1.653 0 N-CA-C 113.697 0.999 . . . . 0.0 113.697 166.065 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.55 -42.4 87.79 Favored 'General case' 0 CA--C 1.568 1.662 0 N-CA-C 115.849 1.796 . . . . 0.0 115.849 168.88 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.35 -32.7 72.6 Favored 'General case' 0 CA--C 1.575 1.94 0 CA-C-N 120.322 1.419 . . . . 0.0 114.169 168.888 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.2 -46.34 77.62 Favored 'General case' 0 CA--C 1.581 2.17 0 CA-C-N 120.237 1.38 . . . . 0.0 114.473 165.75 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.268 27.5 m170 -54.76 -55.4 30.46 Favored 'General case' 0 N--CA 1.503 2.194 0 C-N-CA 124.347 1.059 . . . . 0.0 112.981 169.617 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.37 -53.64 42.17 Favored 'General case' 0 CA--C 1.563 1.446 0 CA-C-O 116.173 -1.87 . . . . 0.0 114.101 164.176 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.519 2.976 0 CA-C-N 121.851 2.114 . . . . 0.0 116.371 171.912 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.489 1.489 0 N-CA-C 117.035 2.235 . . . . 0.0 117.035 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 74.3 mm-40 -61.42 -42.71 99.16 Favored 'General case' 0 CA--C 1.581 2.146 0 CA-C-N 120.753 1.615 . . . . 0.0 112.774 166.554 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.89 -48.05 76.3 Favored 'General case' 0 N--CA 1.491 1.608 0 CA-C-O 116.646 -1.645 . . . . 0.0 113.326 165.673 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.59 -41.16 76.51 Favored 'General case' 0 CA--C 1.572 1.817 0 N-CA-C 116.41 2.004 . . . . 0.0 116.41 169.251 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 34.0 ttmt -56.59 -46.92 80.55 Favored 'General case' 0 N--CA 1.501 2.099 0 CA-C-N 119.949 1.249 . . . . 0.0 113.695 169.128 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.71 -39.85 92.95 Favored 'General case' 0 CA--C 1.572 1.816 0 N-CA-C 115.353 1.612 . . . . 0.0 115.353 166.63 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.257 36.3 m170 -57.49 -55.0 40.53 Favored 'General case' 0 N--CA 1.495 1.812 0 CA-C-O 116.316 -1.802 . . . . 0.0 113.75 169.541 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.27 -51.04 48.19 Favored 'General case' 0 CA--C 1.574 1.868 0 CA-C-N 122.212 2.278 . . . . 0.0 116.102 164.933 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 29.9 tptt . . . . . 0 N--CA 1.499 2.02 0 N-CA-C 116.061 1.874 . . . . 0.0 116.061 178.116 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 1.541 0 N-CA-C 117.36 2.356 . . . . 0.0 117.36 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 33.8 mm-40 -59.04 -44.8 91.83 Favored 'General case' 0 CA--C 1.578 2.047 0 CA-C-N 120.357 1.435 . . . . 0.0 113.928 167.144 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.07 -48.54 79.81 Favored 'General case' 0 N--CA 1.489 1.496 0 N-CA-C 113.74 1.015 . . . . 0.0 113.74 167.316 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.0 -40.7 73.75 Favored 'General case' 0 CA--C 1.571 1.774 0 N-CA-C 116.198 1.925 . . . . 0.0 116.198 168.57 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.37 -47.18 76.17 Favored 'General case' 0 N--CA 1.501 2.089 0 CA-C-N 120.022 1.283 . . . . 0.0 114.267 168.901 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.36 -46.26 90.59 Favored 'General case' 0 CA--C 1.575 1.908 0 N-CA-C 115.83 1.789 . . . . 0.0 115.83 167.249 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.259 32.4 m170 -55.58 -52.64 63.07 Favored 'General case' 0 CA--C 1.578 2.019 0 N-CA-C 114.673 1.36 . . . . 0.0 114.673 171.289 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.51 -50.08 66.17 Favored 'General case' 0 CA--C 1.564 1.49 0 N-CA-C 115.544 1.683 . . . . 0.0 115.544 164.903 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.2 tptp . . . . . 0 N--CA 1.507 2.417 0 N-CA-C 115.472 1.656 . . . . 0.0 115.472 175.855 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.571 1.757 0 N-CA-C 116.679 2.103 . . . . 0.0 116.679 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 47.9 tp10 -62.69 -46.08 89.81 Favored 'General case' 0 N--CA 1.503 2.222 0 O-C-N 121.266 -0.896 . . . . 0.0 112.934 166.485 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.02 -48.46 75.91 Favored 'General case' 0 N--CA 1.491 1.612 0 CA-C-O 116.933 -1.508 . . . . 0.0 112.551 165.797 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.1 -40.56 73.87 Favored 'General case' 0 CA--C 1.571 1.752 0 N-CA-C 116.916 2.191 . . . . 0.0 116.916 169.344 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 32.2 ttpt -57.42 -46.9 83.02 Favored 'General case' 0 N--CA 1.503 2.21 0 CA-C-N 119.84 1.2 . . . . 0.0 113.454 168.935 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.19 -41.65 89.01 Favored 'General case' 0 CA--C 1.569 1.696 0 N-CA-C 115.735 1.754 . . . . 0.0 115.735 166.501 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 29.5 m170 -55.49 -59.25 5.08 Favored 'General case' 0 N--CA 1.498 1.944 0 CA-C-O 116.504 -1.712 . . . . 0.0 113.031 169.896 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -45.9 -51.66 12.81 Favored 'General case' 0 CA--C 1.574 1.875 0 CA-C-N 122.286 2.312 . . . . 0.0 116.675 165.792 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.5 2.059 0 N-CA-C 115.072 1.508 . . . . 0.0 115.072 177.766 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.22 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 51.1 t -88.59 -10.01 50.23 Favored 'General case' 0 N--CA 1.51 2.569 0 O-C-N 117.448 -3.283 . . . . 0.0 117.587 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -168.82 73.83 0.13 Allowed Glycine 0 N--CA 1.481 1.683 0 CA-C-N 122.629 2.468 . . . . 0.0 116.991 -168.465 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -77.53 -38.84 47.87 Favored 'General case' 0 N--CA 1.495 1.805 0 N-CA-C 115.195 1.554 . . . . 0.0 115.195 168.816 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 33.4 mt-10 -60.83 -45.13 95.67 Favored 'General case' 0 CA--C 1.582 2.194 0 O-C-N 120.722 -1.236 . . . . 0.0 112.309 165.081 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.21 -48.68 70.77 Favored 'General case' 0 N--CA 1.492 1.663 0 CA-C-O 117.343 -1.313 . . . . 0.0 113.299 166.539 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.11 -42.11 80.22 Favored 'General case' 0 CA--C 1.567 1.62 0 N-CA-C 116.061 1.875 . . . . 0.0 116.061 168.91 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 19.0 tptm -58.74 -42.7 89.44 Favored 'General case' 0 N--CA 1.495 1.794 0 N-CA-C 114.242 1.201 . . . . 0.0 114.242 169.188 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.1 -44.6 97.11 Favored 'General case' 0 CA--C 1.569 1.702 0 N-CA-C 114.772 1.397 . . . . 0.0 114.772 166.165 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 27.2 m170 -53.4 -58.34 7.44 Favored 'General case' 0 CA--C 1.576 1.946 0 CA-C-O 116.826 -1.559 . . . . 0.0 113.856 170.158 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.88 -49.41 59.35 Favored 'General case' 0 CA--C 1.571 1.752 0 N-CA-C 116.897 2.184 . . . . 0.0 116.897 165.672 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -57.42 -43.57 83.9 Favored 'General case' 0 N--CA 1.505 2.284 0 N-CA-C 115.892 1.812 . . . . 0.0 115.892 176.339 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.29 -73.09 0.12 Allowed 'General case' 0 CA--C 1.568 1.657 0 CA-C-O 117.911 -1.042 . . . . 0.0 110.943 167.595 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -31.94 -30.44 0.01 OUTLIER 'General case' 0 N--CA 1.51 2.568 0 N-CA-C 120.84 3.644 . . . . 0.0 120.84 169.29 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -74.21 -70.77 0.37 Allowed 'General case' 0 CA--C 1.59 2.493 0 C-N-CA 125.523 1.529 . . . . 0.0 111.853 165.712 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -96.32 -47.5 5.98 Favored 'General case' 0 CA--C 1.584 2.284 0 N-CA-C 117.713 2.486 . . . . 0.0 117.713 176.77 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -75.6 -124.59 0.17 Allowed Glycine 0 N--CA 1.495 2.576 0 C-N-CA 124.781 1.181 . . . . 0.0 115.111 167.203 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -164.34 -60.06 0.04 OUTLIER 'General case' 0 N--CA 1.478 0.937 0 CA-C-O 124.254 1.978 . . . . 0.0 107.195 166.94 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . 0.788 ' N ' ' SG ' ' B' ' 17' ' ' CYS . . . . . . . . 0 C--N 1.316 -0.862 0 CA-C-N 112.605 -2.088 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.12 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 47.8 t -66.21 -18.21 65.21 Favored 'General case' 0 N--CA 1.515 2.811 0 N-CA-C 117.181 2.289 . . . . 0.0 117.181 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -82.25 -47.09 6.25 Favored Glycine 0 N--CA 1.494 2.562 0 CA-C-N 121.178 1.808 . . . . 0.0 116.592 169.185 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -74.77 -38.09 62.25 Favored 'General case' 0 CA--C 1.565 1.538 0 N-CA-C 117.628 2.455 . . . . 0.0 117.628 174.238 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 8.7 tp10 -62.3 -41.39 98.48 Favored 'General case' 0 N--CA 1.501 2.081 0 CA-C-N 120.64 1.564 . . . . 0.0 113.676 168.406 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.97 -48.81 77.51 Favored 'General case' 0 N--CA 1.495 1.793 0 O-C-N 120.87 -1.144 . . . . 0.0 112.432 164.09 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.44 -47.93 82.36 Favored 'General case' 0 CA--C 1.583 2.227 0 N-CA-C 114.366 1.247 . . . . 0.0 114.366 -178.08 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 10.0 ttmm -53.59 -48.76 68.94 Favored 'General case' 0 N--CA 1.493 1.704 0 C-N-CA 125.488 1.515 . . . . 0.0 114.438 168.531 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.01 -38.27 72.87 Favored 'General case' 0 CA--C 1.574 1.881 0 N-CA-C 116.635 2.087 . . . . 0.0 116.635 167.442 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.295 68.0 m170 -68.21 -50.4 54.39 Favored 'General case' 0 CA--C 1.572 1.809 0 C-N-CA 124.326 1.05 . . . . 0.0 111.176 -179.145 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.38 -48.2 74.66 Favored 'General case' 0 CA--C 1.571 1.776 0 N-CA-C 114.313 1.227 . . . . 0.0 114.313 164.016 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 10.3 tptm -47.24 -50.16 21.78 Favored 'General case' 0 N--CA 1.505 2.318 0 N-CA-C 115.798 1.777 . . . . 0.0 115.798 173.208 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.35 -71.89 0.08 Allowed 'General case' 0 CA--C 1.572 1.794 0 CA-C-N 115.44 -0.8 . . . . 0.0 112.57 167.894 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -45.72 -9.59 0.01 OUTLIER 'General case' 0 CA--C 1.586 2.336 0 N-CA-C 120.498 3.518 . . . . 0.0 120.498 168.228 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -83.59 -65.45 1.01 Allowed 'General case' 0 N--CA 1.5 2.035 0 C-N-CA 125.282 1.433 . . . . 0.0 109.416 169.9 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 0.25 . . -91.53 56.07 2.93 Favored 'General case' 0 CA--C 1.572 1.816 0 O-C-N 121.693 -0.629 . . . . 0.0 111.044 167.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -10.93 76.58 0.0 OUTLIER Glycine 0 N--CA 1.516 3.98 1 CA-C-O 128.161 4.201 . . . . 0.0 119.92 -163.713 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 17' ' ' CYS . . . . . 0.788 ' SG ' ' N ' ' A' ' 18' ' ' NH2 0.251 16.2 t 58.0 -63.85 0.03 OUTLIER 'General case' 0 CA--C 1.57 1.722 1 CA-C-N 103.842 -6.179 . . . . 0.0 116.197 -167.29 . . . . . . . . 4 3 . 1 . 001 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.752 0 O-C-N 117.045 -3.534 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 1.056 H191 ' HB ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.209 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 60.4 m -91.47 -8.94 46.29 Favored 'General case' 0 N--CA 1.508 2.45 0 O-C-N 117.026 -3.546 . . . . 0.0 116.935 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -177.18 97.65 0.11 Allowed Glycine 0 CA--C 1.545 1.946 0 CA-C-N 122.436 2.38 . . . . 0.0 114.068 -168.424 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -72.4 -32.65 66.55 Favored 'General case' 0 CA--C 1.569 1.686 0 N-CA-C 114.894 1.442 . . . . 0.0 114.894 168.249 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 53.6 mm-40 -61.79 -43.01 99.7 Favored 'General case' 0 CA--C 1.577 2.008 0 CA-C-N 119.779 1.172 . . . . 0.0 113.014 165.327 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.97 -48.15 73.63 Favored 'General case' 0 N--CA 1.494 1.725 0 CA-C-O 117.118 -1.42 . . . . 0.0 112.671 166.57 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.07 -44.94 79.4 Favored 'General case' 0 CA--C 1.577 2.018 0 N-CA-C 117.354 2.353 . . . . 0.0 117.354 169.069 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 77.9 tttt -55.95 -44.54 78.53 Favored 'General case' 0 N--CA 1.502 2.139 0 N-CA-C 113.965 1.098 . . . . 0.0 113.965 168.784 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.487 ' HB1' ' C21' ' A' ' 20' ' ' PC3 . . . -61.59 -40.78 96.02 Favored 'General case' 0 CA--C 1.571 1.787 0 N-CA-C 116.798 2.148 . . . . 0.0 116.798 166.324 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 32.7 m170 -56.9 -57.61 11.74 Favored 'General case' 0 CA--C 1.57 1.719 0 CA-C-O 116.018 -1.944 . . . . 0.0 112.251 169.742 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -47.69 -50.51 24.74 Favored 'General case' 0 CA--C 1.575 1.912 0 CA-C-N 122.084 2.22 . . . . 0.0 116.235 165.412 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 12.0 ttmm -49.43 -54.42 17.63 Favored 'General case' 0 N--CA 1.504 2.255 0 N-CA-C 115.894 1.813 . . . . 0.0 115.894 172.04 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.81 -79.42 0.03 OUTLIER 'General case' 0 CA--C 1.568 1.652 0 CA-C-O 117.719 -1.134 . . . . 0.0 112.345 168.556 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -22.29 -39.07 0.0 OUTLIER 'General case' 0 N--CA 1.508 2.471 1 N-CA-C 122.033 4.086 . . . . 0.0 122.033 168.846 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -80.62 -70.4 0.53 Allowed 'General case' 0 CA--C 1.589 2.45 0 C-N-CA 125.234 1.414 . . . . 0.0 113.15 168.499 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -81.15 -48.06 12.63 Favored 'General case' 0 N--CA 1.505 2.322 0 N-CA-C 116.89 2.181 . . . . 0.0 116.89 176.823 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -70.36 -122.82 0.04 OUTLIER Glycine 0 CA--C 1.552 2.385 0 C-N-CA 125.003 1.287 . . . . 0.0 113.975 165.802 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . 2.682 56.6 m 64.34 -152.32 0.3 Allowed 'General case' 0 CA--C 1.554 1.1 0 N-CA-C 118.108 2.633 . . . . 0.0 118.108 167.853 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.316 -0.853 0 CA-C-N 112.411 -2.177 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.04 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 28.0 p -99.18 -38.07 9.05 Favored 'General case' 0 CA--C 1.58 2.115 0 N-CA-C 117.822 2.527 . . . . 0.0 117.822 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 97.86 -44.76 1.78 Allowed Glycine 0 N--CA 1.489 2.184 0 CA-C-N 122.241 2.291 . . . . 0.0 117.294 169.599 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -88.91 -47.38 8.2 Favored 'General case' 0 N--CA 1.487 1.388 0 N-CA-C 117.078 2.251 . . . . 0.0 117.078 -169.71 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -61.31 -36.06 79.07 Favored 'General case' 0 CA--C 1.577 2.004 0 CA-C-N 121.102 1.774 . . . . 0.0 113.083 167.913 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.12 -54.28 46.98 Favored 'General case' 0 N--CA 1.488 1.463 0 CA-C-O 117.601 -1.19 . . . . 0.0 111.858 163.261 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.05 -51.59 67.28 Favored 'General case' 0 CA--C 1.584 2.287 0 N-CA-C 114.922 1.453 . . . . 0.0 114.922 -177.563 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 8.4 tttp -47.14 -56.25 6.94 Favored 'General case' 0 N--CA 1.499 2.005 0 C-N-CA 127.07 2.148 . . . . 0.0 114.725 167.763 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -54.98 -37.75 66.93 Favored 'General case' 0 CA--C 1.571 1.771 0 N-CA-C 116.71 2.115 . . . . 0.0 116.71 168.553 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.267 66.8 m170 -68.27 -47.08 68.64 Favored 'General case' 0 CA--C 1.57 1.746 0 C-N-CA 123.691 0.796 . . . . 0.0 112.016 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.81 -42.8 80.2 Favored 'General case' 0 CA--C 1.568 1.652 0 N-CA-C 115.543 1.682 . . . . 0.0 115.543 164.727 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 2.8 tptp -52.26 -57.88 8.36 Favored 'General case' 0 N--CA 1.511 2.576 0 CA-C-O 123.848 1.785 . . . . 0.0 114.482 169.435 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -46.22 -70.07 0.11 Allowed 'General case' 0 CA--C 1.575 1.917 0 N-CA-C 114.711 1.374 . . . . 0.0 114.711 169.008 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -53.7 -12.17 0.48 Allowed 'General case' 0 CA--C 1.571 1.768 0 N-CA-C 119.356 3.095 . . . . 0.0 119.356 167.842 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.81 -49.13 66.8 Favored 'General case' 0 N--CA 1.51 2.528 0 N-CA-C 107.627 -1.249 . . . . 0.0 107.627 166.31 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 0.258 . . -85.21 -122.13 0.03 OUTLIER 'General case' 0 CA--C 1.6 2.881 0 N-CA-C 103.808 -2.664 . . . . 0.0 103.808 160.782 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -109.22 -56.77 0.54 Allowed Glycine 0 N--CA 1.513 3.798 0 O-C-N 118.459 -2.651 . . . . 0.0 109.551 164.939 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 25.5 p -153.96 138.2 16.58 Favored 'General case' 0 CA--C 1.573 1.834 0 CA-C-N 111.562 -2.319 . . . . 0.0 107.01 163.088 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . 0.682 ' N ' HO22 ' A' ' 20' ' ' PC3 . . . . . . . . 0 C--N 1.309 -1.188 1 O-C-N 114.78 -4.95 . . . . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 0.784 H192 ' HB ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.162 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 52.6 t -98.34 -16.32 19.38 Favored 'General case' 0 N--CA 1.511 2.624 0 N-CA-C 117.071 2.249 . . . . 0.0 117.071 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -109.19 -79.12 1.09 Allowed Glycine 0 N--CA 1.492 2.418 0 CA-C-N 122.896 2.589 . . . . 0.0 115.319 -179.131 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.48 -39.02 16.7 Favored 'General case' 0 N--CA 1.488 1.447 0 N-CA-C 117.158 2.281 . . . . 0.0 117.158 -174.094 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 21.0 mm-40 -65.2 -37.22 86.62 Favored 'General case' 0 CA--C 1.58 2.101 0 CA-C-N 121.345 1.884 . . . . 0.0 113.163 166.888 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.5 -52.49 65.19 Favored 'General case' 0 N--CA 1.494 1.764 0 CA-C-O 117.243 -1.361 . . . . 0.0 112.11 165.348 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -41.78 73.89 Favored 'General case' 0 CA--C 1.573 1.851 0 N-CA-C 116.497 2.036 . . . . 0.0 116.497 169.313 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 22.8 tptm -57.08 -44.74 83.43 Favored 'General case' 0 N--CA 1.492 1.668 0 N-CA-C 114.037 1.125 . . . . 0.0 114.037 168.879 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.29 -42.01 97.94 Favored 'General case' 0 CA--C 1.57 1.749 0 N-CA-C 114.802 1.408 . . . . 0.0 114.802 166.28 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.277 27.7 m170 -58.11 -49.65 76.2 Favored 'General case' 0 CA--C 1.586 2.329 0 N-CA-C 115.19 1.552 . . . . 0.0 115.19 170.194 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.73 -49.39 77.77 Favored 'General case' 0 CA--C 1.572 1.795 0 N-CA-C 115.68 1.733 . . . . 0.0 115.68 165.098 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.33 -43.15 53.84 Favored 'General case' 0 N--CA 1.507 2.382 0 N-CA-C 115.04 1.496 . . . . 0.0 115.04 170.906 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.667 ' HB1' ' N ' ' A' ' 18' ' ' NH2 . . . -56.99 -78.11 0.03 OUTLIER 'General case' 0 CA--C 1.57 1.725 0 C-N-CA 124.71 1.204 . . . . 0.0 112.659 167.488 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.486 ' N ' ' N ' ' A' ' 18' ' ' NH2 . . . -35.17 -24.84 0.01 OUTLIER 'General case' 0 CA--C 1.591 2.554 0 N-CA-C 121.124 3.75 . . . . 0.0 121.124 168.788 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -80.48 -71.26 0.47 Allowed 'General case' 0 CA--C 1.587 2.371 0 C-N-CA 126.198 1.799 . . . . 0.0 112.419 167.537 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -100.05 -43.94 6.18 Favored 'General case' 0 N--CA 1.504 2.227 0 N-CA-C 118.153 2.649 . . . . 0.0 118.153 173.049 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -69.92 -125.06 0.04 OUTLIER Glycine 0 N--CA 1.499 2.845 0 O-C-N 120.975 -1.078 . . . . 0.0 115.445 167.373 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 26.8 p -160.71 63.78 0.31 Allowed 'General case' 0 CA--C 1.548 0.898 0 CA-C-O 125.877 2.751 . . . . 0.0 110.092 167.163 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . 0.667 ' N ' ' HB1' ' A' ' 12' ' ' ALA . . . . . . . . 0 C--N 1.316 -0.872 0 CA-C-N 112.426 -2.17 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.145 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 8.6 t -69.03 -8.0 40.89 Favored 'General case' 0 N--CA 1.516 2.844 0 N-CA-C 117.561 2.43 . . . . 0.0 117.561 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -86.03 -50.06 4.04 Favored Glycine 0 N--CA 1.494 2.541 0 CA-C-N 121.403 1.911 . . . . 0.0 116.595 169.251 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -76.71 -41.52 44.89 Favored 'General case' 0 N--CA 1.49 1.536 0 N-CA-C 117.108 2.262 . . . . 0.0 117.108 175.296 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 60.4 mm-40 -60.5 -37.81 82.31 Favored 'General case' 0 N--CA 1.498 1.966 0 CA-C-N 121.245 1.839 . . . . 0.0 113.872 167.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.95 -51.48 69.88 Favored 'General case' 0 N--CA 1.493 1.685 0 CA-C-O 117.062 -1.446 . . . . 0.0 111.834 163.801 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.61 -49.41 75.02 Favored 'General case' 0 CA--C 1.587 2.382 0 CA-C-N 120.728 1.604 . . . . 0.0 114.633 -176.743 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 80.0 tttt -52.25 -51.44 58.37 Favored 'General case' 0 N--CA 1.494 1.769 0 C-N-CA 126.908 2.083 . . . . 0.0 114.312 167.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.85 -33.73 70.77 Favored 'General case' 0 CA--C 1.573 1.854 0 N-CA-C 116.941 2.2 . . . . 0.0 116.941 167.267 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.31 63.0 m170 -69.73 -49.08 56.69 Favored 'General case' 0 CA--C 1.577 2.007 0 C-N-CA 124.497 1.119 . . . . 0.0 110.821 179.698 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.45 -50.74 69.05 Favored 'General case' 0 CA--C 1.577 2.018 0 N-CA-C 115.464 1.653 . . . . 0.0 115.464 164.612 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 2.4 tmpt? -55.88 -40.23 72.67 Favored 'General case' 0 N--CA 1.504 2.273 0 N-CA-C 114.806 1.41 . . . . 0.0 114.806 174.568 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 12' ' ' ALA . . . . . 0.463 ' CB ' H103 ' A' ' 20' ' ' PC3 . . . -59.0 -69.48 0.19 Allowed 'General case' 0 CA--C 1.564 1.486 0 C-N-CA 123.799 0.84 . . . . 0.0 112.093 167.547 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -33.71 -30.81 0.01 OUTLIER 'General case' 0 CA--C 1.592 2.564 0 N-CA-C 119.69 3.219 . . . . 0.0 119.69 167.856 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.38 -92.46 0.08 Allowed 'General case' 0 CA--C 1.593 2.625 0 C-N-CA 125.983 1.713 . . . . 0.0 109.184 165.362 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 2.453 . . -63.02 -42.01 99.7 Favored 'General case' 0 N--CA 1.519 3.001 0 C-N-CA 129.321 3.048 . . . . 0.0 113.876 -173.227 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -78.88 -123.93 0.37 Allowed Glycine 0 N--CA 1.494 2.536 0 C-N-CA 125.632 1.586 . . . . 0.0 114.435 169.56 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 5.8 p -159.04 -36.52 0.06 Allowed 'General case' 0 CA--C 1.572 1.801 0 N-CA-C 115.665 1.728 . . . . 0.0 115.665 165.438 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.583 1 O-C-N 115.877 -4.264 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 0.463 H103 ' CB ' ' B' ' 12' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.162 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 52.6 t -98.34 -16.32 19.38 Favored 'General case' 0 N--CA 1.511 2.624 0 N-CA-C 117.071 2.249 . . . . 0.0 117.071 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -109.19 -79.12 1.09 Allowed Glycine 0 N--CA 1.492 2.418 0 CA-C-N 122.896 2.589 . . . . 0.0 115.319 -179.131 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.48 -39.02 16.7 Favored 'General case' 0 N--CA 1.488 1.447 0 N-CA-C 117.158 2.281 . . . . 0.0 117.158 -174.094 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 21.0 mm-40 -65.2 -37.22 86.62 Favored 'General case' 0 CA--C 1.58 2.101 0 CA-C-N 121.345 1.884 . . . . 0.0 113.163 166.888 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.5 -52.49 65.19 Favored 'General case' 0 N--CA 1.494 1.764 0 CA-C-O 117.243 -1.361 . . . . 0.0 112.11 165.348 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -41.78 73.89 Favored 'General case' 0 CA--C 1.573 1.851 0 N-CA-C 116.497 2.036 . . . . 0.0 116.497 169.313 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 22.8 tptm -57.08 -44.74 83.43 Favored 'General case' 0 N--CA 1.492 1.668 0 N-CA-C 114.037 1.125 . . . . 0.0 114.037 168.879 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.29 -42.01 97.94 Favored 'General case' 0 CA--C 1.57 1.749 0 N-CA-C 114.802 1.408 . . . . 0.0 114.802 166.28 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.277 27.7 m170 -58.11 -49.65 76.2 Favored 'General case' 0 CA--C 1.586 2.329 0 N-CA-C 115.19 1.552 . . . . 0.0 115.19 170.194 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.73 -49.39 77.77 Favored 'General case' 0 CA--C 1.572 1.795 0 N-CA-C 115.68 1.733 . . . . 0.0 115.68 165.098 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.33 -43.15 53.84 Favored 'General case' 0 N--CA 1.507 2.382 0 N-CA-C 115.04 1.496 . . . . 0.0 115.04 170.906 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.667 ' HB1' ' N ' ' A' ' 18' ' ' NH2 . . . -56.99 -78.11 0.03 OUTLIER 'General case' 0 CA--C 1.57 1.725 0 C-N-CA 124.71 1.204 . . . . 0.0 112.659 167.488 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.486 ' N ' ' N ' ' A' ' 18' ' ' NH2 . . . -35.17 -24.84 0.01 OUTLIER 'General case' 0 CA--C 1.591 2.554 0 N-CA-C 121.124 3.75 . . . . 0.0 121.124 168.788 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -80.48 -71.26 0.47 Allowed 'General case' 0 CA--C 1.587 2.371 0 C-N-CA 126.198 1.799 . . . . 0.0 112.419 167.537 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -100.05 -43.94 6.18 Favored 'General case' 0 N--CA 1.504 2.227 0 N-CA-C 118.153 2.649 . . . . 0.0 118.153 173.049 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -69.92 -125.06 0.04 OUTLIER Glycine 0 N--CA 1.499 2.845 0 O-C-N 120.975 -1.078 . . . . 0.0 115.445 167.373 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 26.8 p -160.71 63.78 0.31 Allowed 'General case' 0 CA--C 1.548 0.898 0 CA-C-O 125.877 2.751 . . . . 0.0 110.092 167.163 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . 0.667 ' N ' ' HB1' ' A' ' 12' ' ' ALA . . . . . . . . 0 C--N 1.316 -0.872 0 CA-C-N 112.426 -2.17 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.145 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 8.6 t -69.03 -8.0 40.89 Favored 'General case' 0 N--CA 1.516 2.844 0 N-CA-C 117.561 2.43 . . . . 0.0 117.561 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -86.03 -50.06 4.04 Favored Glycine 0 N--CA 1.494 2.541 0 CA-C-N 121.403 1.911 . . . . 0.0 116.595 169.251 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -76.71 -41.52 44.89 Favored 'General case' 0 N--CA 1.49 1.536 0 N-CA-C 117.108 2.262 . . . . 0.0 117.108 175.296 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 60.4 mm-40 -60.5 -37.81 82.31 Favored 'General case' 0 N--CA 1.498 1.966 0 CA-C-N 121.245 1.839 . . . . 0.0 113.872 167.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.95 -51.48 69.88 Favored 'General case' 0 N--CA 1.493 1.685 0 CA-C-O 117.062 -1.446 . . . . 0.0 111.834 163.801 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.61 -49.41 75.02 Favored 'General case' 0 CA--C 1.587 2.382 0 CA-C-N 120.728 1.604 . . . . 0.0 114.633 -176.743 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 80.0 tttt -52.25 -51.44 58.37 Favored 'General case' 0 N--CA 1.494 1.769 0 C-N-CA 126.908 2.083 . . . . 0.0 114.312 167.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.85 -33.73 70.77 Favored 'General case' 0 CA--C 1.573 1.854 0 N-CA-C 116.941 2.2 . . . . 0.0 116.941 167.267 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.31 63.0 m170 -69.73 -49.08 56.69 Favored 'General case' 0 CA--C 1.577 2.007 0 C-N-CA 124.497 1.119 . . . . 0.0 110.821 179.698 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.45 -50.74 69.05 Favored 'General case' 0 CA--C 1.577 2.018 0 N-CA-C 115.464 1.653 . . . . 0.0 115.464 164.612 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 2.4 tmpt? -55.88 -40.23 72.67 Favored 'General case' 0 N--CA 1.504 2.273 0 N-CA-C 114.806 1.41 . . . . 0.0 114.806 174.568 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 12' ' ' ALA . . . . . 0.463 ' CB ' H103 ' A' ' 20' ' ' PC3 . . . -59.0 -69.48 0.19 Allowed 'General case' 0 CA--C 1.564 1.486 0 C-N-CA 123.799 0.84 . . . . 0.0 112.093 167.547 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -33.71 -30.81 0.01 OUTLIER 'General case' 0 CA--C 1.592 2.564 0 N-CA-C 119.69 3.219 . . . . 0.0 119.69 167.856 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.38 -92.46 0.08 Allowed 'General case' 0 CA--C 1.593 2.625 0 C-N-CA 125.983 1.713 . . . . 0.0 109.184 165.362 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 2.453 . . -63.02 -42.01 99.7 Favored 'General case' 0 N--CA 1.519 3.001 0 C-N-CA 129.321 3.048 . . . . 0.0 113.876 -173.227 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -78.88 -123.93 0.37 Allowed Glycine 0 N--CA 1.494 2.536 0 C-N-CA 125.632 1.586 . . . . 0.0 114.435 169.56 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 5.8 p -159.04 -36.52 0.06 Allowed 'General case' 0 CA--C 1.572 1.801 0 N-CA-C 115.665 1.728 . . . . 0.0 115.665 165.438 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.583 1 O-C-N 115.877 -4.264 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 0.463 H103 ' CB ' ' B' ' 12' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.107 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.445 ' HB2' H103 ' A' ' 20' ' ' PC3 . 98.7 m -112.04 -0.65 15.62 Favored 'General case' 0 N--CA 1.505 2.277 0 N-CA-C 117.335 2.346 . . . . 0.0 117.335 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 179.84 103.17 0.17 Allowed Glycine 0 CA--C 1.541 1.666 0 CA-C-N 122.729 2.513 . . . . 0.0 110.931 -168.139 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -65.83 -32.19 73.57 Favored 'General case' 0 N--CA 1.494 1.758 0 N-CA-C 116.142 1.905 . . . . 0.0 116.142 169.343 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 26.4 mm-40 -62.22 -45.4 93.53 Favored 'General case' 0 CA--C 1.58 2.107 0 O-C-N 121.275 -0.891 . . . . 0.0 113.132 165.398 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.27 -47.81 74.95 Favored 'General case' 0 N--CA 1.494 1.766 0 CA-C-O 116.969 -1.491 . . . . 0.0 113.075 166.456 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.36 -41.41 76.12 Favored 'General case' 0 CA--C 1.574 1.896 0 N-CA-C 116.749 2.129 . . . . 0.0 116.749 169.069 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.4 tttm -57.0 -46.72 82.09 Favored 'General case' 0 N--CA 1.5 2.058 0 CA-C-N 119.277 0.944 . . . . 0.0 113.519 168.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.2 -42.11 94.43 Favored 'General case' 0 CA--C 1.573 1.85 0 N-CA-C 115.174 1.546 . . . . 0.0 115.174 166.06 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 31.7 m170 -54.96 -50.24 69.39 Favored 'General case' 0 CA--C 1.575 1.929 0 CA-C-O 116.884 -1.531 . . . . 0.0 114.841 169.45 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.81 -54.07 43.58 Favored 'General case' 0 CA--C 1.574 1.898 0 CA-C-N 121.537 1.971 . . . . 0.0 115.924 165.237 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.6 tmpt? -53.38 -39.38 64.19 Favored 'General case' 0 N--CA 1.51 2.545 0 N-CA-C 115.796 1.776 . . . . 0.0 115.796 173.557 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.25 -70.05 0.27 Allowed 'General case' 0 CA--C 1.562 1.431 0 C-N-CA 124.695 1.198 . . . . 0.0 112.263 169.497 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -33.76 -30.09 0.01 OUTLIER 'General case' 0 CA--C 1.592 2.587 0 N-CA-C 119.522 3.156 . . . . 0.0 119.522 168.283 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -73.44 -75.43 0.15 Allowed 'General case' 0 CA--C 1.594 2.637 0 C-N-CA 126.299 1.839 . . . . 0.0 111.503 164.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -95.98 -45.04 7.08 Favored 'General case' 0 CA--C 1.586 2.348 0 N-CA-C 117.806 2.521 . . . . 0.0 117.806 177.866 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -74.73 -121.54 0.1 Allowed Glycine 0 N--CA 1.497 2.736 0 C-N-CA 124.92 1.247 . . . . 0.0 115.488 167.467 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.408 ' SG ' ' N ' ' A' ' 18' ' ' NH2 . 24.0 p -161.53 -145.36 0.11 Allowed 'General case' 0 CA--C 1.559 1.317 0 CA-C-O 125.904 2.764 . . . . 0.0 114.526 167.41 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . 0.668 ' N ' ' O4 ' ' A' ' 20' ' ' PC3 . . . . . . . . 0 C--N 1.316 -0.853 0 CA-C-N 112.57 -2.105 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.222 -0.362 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 3.6 p -78.17 -42.13 32.58 Favored 'General case' 0 N--CA 1.503 2.215 0 O-C-N 117.205 -3.435 . . . . 0.0 115.639 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 138.76 -64.79 0.54 Allowed Glycine 0 N--CA 1.492 2.376 0 CA-C-N 122.413 2.37 . . . . 0.0 116.46 168.282 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -84.32 -41.78 16.45 Favored 'General case' 0 N--CA 1.492 1.634 0 N-CA-C 117.044 2.239 . . . . 0.0 117.044 -173.841 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -57.95 -46.36 85.2 Favored 'General case' 0 N--CA 1.501 2.094 0 CA-C-N 120.243 1.383 . . . . 0.0 112.206 167.586 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -50.71 -54.96 18.92 Favored 'General case' 0 N--CA 1.49 1.564 0 CA-C-O 118.006 -0.997 . . . . 0.0 112.699 165.054 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.81 -49.82 76.21 Favored 'General case' 0 CA--C 1.578 2.022 0 N-CA-C 114.866 1.432 . . . . 0.0 114.866 -175.551 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 40.5 tttm -55.03 -45.87 75.22 Favored 'General case' 0 CA--C 1.568 1.635 0 N-CA-C 115.996 1.85 . . . . 0.0 115.996 170.068 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 8' ' ' ALA . . . . . 0.454 ' HB1' ' C4 ' ' A' ' 20' ' ' PC3 . . . -61.47 -38.59 87.83 Favored 'General case' 0 CA--C 1.576 1.96 0 N-CA-C 116.578 2.066 . . . . 0.0 116.578 167.786 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.317 65.9 m170 -69.37 -47.01 65.6 Favored 'General case' 0 CA--C 1.58 2.133 0 O-C-N 121.45 -0.781 . . . . 0.0 110.858 -179.723 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.58 -51.89 65.59 Favored 'General case' 0 CA--C 1.569 1.677 0 CA-C-O 116.673 -1.632 . . . . 0.0 113.156 163.238 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -38.26 -54.1 1.43 Allowed 'General case' 0 N--CA 1.518 2.972 0 CA-C-N 121.074 1.761 . . . . 0.0 115.487 170.907 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.9 -75.27 0.03 OUTLIER 'General case' 0 CA--C 1.574 1.897 0 CA-C-N 115.902 -0.59 . . . . 0.0 112.26 167.805 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -49.3 0.32 0.01 OUTLIER 'General case' 0 CA--C 1.589 2.479 0 N-CA-C 121.378 3.844 . . . . 0.0 121.378 168.017 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -97.07 -63.17 1.16 Allowed 'General case' 0 N--CA 1.501 2.125 0 C-N-CA 126.04 1.736 . . . . 0.0 106.841 179.413 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -100.17 56.19 0.93 Allowed 'General case' 0 CA--C 1.567 1.627 0 O-C-N 121.889 -0.507 . . . . 0.0 110.591 166.817 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -9.98 76.96 0.0 OUTLIER Glycine 1 N--CA 1.522 4.405 0 CA-C-O 127.538 3.855 . . . . 0.0 119.048 -164.192 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 3.5 t 33.59 66.22 0.24 Allowed 'General case' 0 CA--C 1.578 2.055 1 CA-C-N 104.02 -6.09 . . . . 0.0 118.608 -165.647 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.313 -0.989 1 O-C-N 115.909 -4.245 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 1.041 ' HB ' ' C19' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.113 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 72.1 m -92.55 -14.31 28.51 Favored 'General case' 0 N--CA 1.507 2.382 0 N-CA-C 116.907 2.188 . . . . 0.0 116.907 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -120.81 -78.75 0.53 Allowed Glycine 0 N--CA 1.492 2.41 0 CA-C-N 122.767 2.53 . . . . 0.0 114.806 -177.556 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -80.43 -37.34 32.22 Favored 'General case' 0 N--CA 1.493 1.713 0 N-CA-C 117.085 2.254 . . . . 0.0 117.085 -179.832 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -62.77 -44.12 97.03 Favored 'General case' 0 CA--C 1.573 1.837 0 O-C-N 120.537 -1.352 . . . . 0.0 113.04 166.304 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.25 -51.16 67.52 Favored 'General case' 0 N--CA 1.489 1.479 0 CA-C-O 116.377 -1.773 . . . . 0.0 112.231 166.28 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -54.41 -42.84 70.94 Favored 'General case' 0 CA--C 1.575 1.921 0 N-CA-C 117.123 2.268 . . . . 0.0 117.123 169.441 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 16.8 ttmm -56.93 -48.27 78.67 Favored 'General case' 0 N--CA 1.5 2.058 0 CA-C-N 119.789 1.177 . . . . 0.0 114.167 169.639 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.38 -38.28 83.42 Favored 'General case' 0 CA--C 1.574 1.874 0 N-CA-C 115.758 1.762 . . . . 0.0 115.758 167.034 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.301 42.7 m170 -59.96 -53.45 57.69 Favored 'General case' 0 N--CA 1.497 1.892 0 CA-C-O 117.056 -1.45 . . . . 0.0 113.863 169.783 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.89 -49.84 58.46 Favored 'General case' 0 CA--C 1.577 1.995 0 CA-C-N 121.831 2.105 . . . . 0.0 116.224 164.667 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.49 -49.06 75.79 Favored 'General case' 0 N--CA 1.501 2.106 0 N-CA-C 115.177 1.547 . . . . 0.0 115.177 174.358 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.89 -75.07 0.04 OUTLIER 'General case' 0 CA--C 1.567 1.624 0 CA-C-O 117.03 -1.462 . . . . 0.0 111.896 167.839 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -24.93 -41.21 0.01 OUTLIER 'General case' 0 CA--C 1.59 2.497 0 N-CA-C 120.472 3.508 . . . . 0.0 120.472 169.054 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -67.78 -67.25 0.47 Allowed 'General case' 0 CA--C 1.591 2.537 0 C-N-CA 125.158 1.383 . . . . 0.0 113.612 165.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -89.98 -63.78 1.23 Allowed 'General case' 0 CA--C 1.581 2.151 0 N-CA-C 115.533 1.679 . . . . 0.0 115.533 173.064 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLY . . . . . 0.467 ' O ' ' N ' ' A' ' 18' ' ' NH2 . . . -66.16 57.58 0.17 Allowed Glycine 0 N--CA 1.503 3.125 0 N-CA-C 118.546 2.178 . . . . 0.0 118.546 166.749 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 23.0 p -44.65 -9.75 0.01 OUTLIER 'General case' 0 N--CA 1.484 1.249 0 N-CA-C 119.279 3.066 . . . . 0.0 119.279 -167.818 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . 0.467 ' N ' ' O ' ' A' ' 16' ' ' GLY . . . . . . . . 0 C--N 1.316 -0.861 0 CA-C-N 113.907 -1.497 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.189 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 1' ' ' CYS . . . . . 0.533 ' SG ' H113 ' A' ' 20' ' ' PC3 . 53.7 t -87.98 -20.64 25.59 Favored 'General case' 0 N--CA 1.508 2.426 1 O-C-N 115.903 -4.248 . . . . 0.0 116.633 . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -104.88 -53.75 0.79 Allowed Glycine 0 N--CA 1.499 2.886 0 CA-C-N 122.38 2.354 . . . . 0.0 117.977 -174.751 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -77.97 -44.2 27.43 Favored 'General case' 0 N--CA 1.493 1.724 0 N-CA-C 116.875 2.176 . . . . 0.0 116.875 -179.496 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 47.3 mm-40 -60.64 -36.53 78.89 Favored 'General case' 0 N--CA 1.5 2.031 0 CA-C-N 120.727 1.603 . . . . 0.0 113.66 166.84 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.41 -49.91 75.58 Favored 'General case' 0 N--CA 1.494 1.751 0 CA-C-O 117.634 -1.174 . . . . 0.0 111.833 163.868 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.11 -47.81 80.17 Favored 'General case' 0 CA--C 1.589 2.475 0 CA-C-N 120.566 1.53 . . . . 0.0 114.839 -177.453 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 26.8 tttm -55.01 -49.61 71.09 Favored 'General case' 0 CA--C 1.573 1.841 0 C-N-CA 126.29 1.836 . . . . 0.0 114.026 168.065 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.64 -38.02 68.99 Favored 'General case' 0 CA--C 1.569 1.681 0 N-CA-C 115.927 1.825 . . . . 0.0 115.927 166.482 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . . 67.4 m170 -64.93 -51.39 62.09 Favored 'General case' 0 CA--C 1.568 1.666 0 C-N-CA 124.442 1.097 . . . . 0.0 111.287 -179.194 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.08 -52.54 58.24 Favored 'General case' 0 CA--C 1.575 1.922 0 N-CA-C 115.757 1.762 . . . . 0.0 115.757 165.132 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.81 -44.57 90.86 Favored 'General case' 0 N--CA 1.506 2.375 0 N-CA-C 114.165 1.172 . . . . 0.0 114.165 178.609 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.2 -63.89 1.14 Allowed 'General case' 0 CA--C 1.563 1.464 0 O-C-N 120.717 -1.239 . . . . 0.0 113.846 168.584 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -32.39 -34.99 0.02 OUTLIER 'General case' 0 CA--C 1.594 2.643 0 N-CA-C 118.479 2.77 . . . . 0.0 118.479 167.245 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -69.26 -73.65 0.15 Allowed 'General case' 0 CA--C 1.595 2.677 0 C-N-CA 125.79 1.636 . . . . 0.0 111.525 164.382 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -92.92 -56.31 3.03 Favored 'General case' 0 N--CA 1.503 2.204 0 N-CA-C 116.467 2.025 . . . . 0.0 116.467 176.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -68.5 54.89 0.47 Allowed Glycine 0 N--CA 1.508 3.499 0 N-CA-C 118.427 2.131 . . . . 0.0 118.427 167.242 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 17' ' ' CYS . . . . . 0.451 ' C ' ' N ' ' A' ' 18' ' ' NH2 . 12.6 p -35.56 81.05 0.0 OUTLIER 'General case' 0 CA--C 1.575 1.919 1 N-CA-C 122.618 4.303 . . . . 0.0 122.618 -166.335 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.315 -0.913 1 O-C-N 115.923 -4.236 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 0.809 ' O23' ' C6C' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.187 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 92.7 m -96.56 2.1 51.99 Favored 'General case' 0 N--CA 1.512 2.637 1 O-C-N 115.613 -4.429 . . . . 0.0 116.123 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -111.02 -55.56 0.51 Allowed Glycine 0 N--CA 1.495 2.622 0 CA-C-N 121.906 2.139 . . . . 0.0 117.068 -175.7 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -78.83 -42.2 28.2 Favored 'General case' 0 N--CA 1.491 1.581 0 N-CA-C 116.786 2.143 . . . . 0.0 116.786 179.666 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -60.46 -42.82 96.98 Favored 'General case' 0 CA--C 1.58 2.105 0 CA-C-N 119.993 1.27 . . . . 0.0 113.151 166.553 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.3 -47.82 77.9 Favored 'General case' 0 N--CA 1.491 1.595 0 CA-C-O 117.504 -1.236 . . . . 0.0 113.395 165.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.68 -42.04 82.79 Favored 'General case' 0 CA--C 1.571 1.764 0 N-CA-C 116.496 2.036 . . . . 0.0 116.496 169.454 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 23.6 ttpt -54.52 -47.82 72.68 Favored 'General case' 0 N--CA 1.504 2.235 0 CA-C-N 119.895 1.225 . . . . 0.0 113.602 168.477 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.64 -47.71 81.49 Favored 'General case' 0 CA--C 1.573 1.853 0 N-CA-C 114.77 1.396 . . . . 0.0 114.77 167.029 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.256 29.3 m170 -52.09 -53.62 40.16 Favored 'General case' 0 CA--C 1.574 1.891 0 N-CA-C 115.251 1.574 . . . . 0.0 115.251 170.298 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.11 -50.14 62.26 Favored 'General case' 0 CA--C 1.573 1.831 0 CA-C-N 121.471 1.941 . . . . 0.0 115.842 164.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.8 tptm -53.67 -46.23 70.55 Favored 'General case' 0 N--CA 1.497 1.916 0 N-CA-C 116.131 1.9 . . . . 0.0 116.131 175.773 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.452 ' HB2' H152 ' A' ' 20' ' ' PC3 . . . -65.02 -66.91 0.48 Allowed 'General case' 0 CA--C 1.564 1.509 0 CA-C-O 118.35 -0.833 . . . . 0.0 112.652 167.778 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -32.37 -31.54 0.01 OUTLIER 'General case' 0 N--CA 1.509 2.499 0 N-CA-C 120.327 3.455 . . . . 0.0 120.327 169.799 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -79.84 -69.63 0.57 Allowed 'General case' 0 CA--C 1.59 2.514 0 C-N-CA 125.709 1.604 . . . . 0.0 112.574 166.427 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -92.35 -46.42 7.7 Favored 'General case' 0 N--CA 1.506 2.368 0 N-CA-C 118.096 2.628 . . . . 0.0 118.096 176.836 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -74.64 -120.49 0.1 OUTLIER Glycine 0 N--CA 1.495 2.627 0 C-N-CA 125.04 1.305 . . . . 0.0 114.436 166.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.856 ' SG ' ' N ' ' A' ' 18' ' ' NH2 . 19.6 p -161.39 -66.27 0.06 Allowed 'General case' 0 CA--C 1.547 0.842 0 CA-C-O 124.258 1.98 . . . . 0.0 111.458 166.446 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . 0.856 ' N ' ' SG ' ' A' ' 17' ' ' CYS . . . . . . . . 0 C--N 1.317 -0.845 0 CA-C-N 113.879 -1.509 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.054 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 91.2 m -102.69 -16.12 16.11 Favored 'General case' 0 N--CA 1.508 2.445 0 O-C-N 117.226 -3.421 . . . . 0.0 116.623 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -174.03 -96.3 0.1 Allowed Glycine 0 CA--C 1.542 1.748 0 CA-C-N 123.564 2.893 . . . . 0.0 112.967 168.603 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -93.64 -47.39 6.83 Favored 'General case' 0 N--CA 1.493 1.694 0 N-CA-C 117.81 2.522 . . . . 0.0 117.81 -168.802 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -56.93 -46.29 82.14 Favored 'General case' 0 N--CA 1.506 2.335 0 CA-C-N 121.714 2.052 . . . . 0.0 111.648 166.62 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -50.66 -53.93 27.08 Favored 'General case' 0 N--CA 1.486 1.355 0 CA-C-O 116.842 -1.552 . . . . 0.0 113.225 166.047 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.59 -51.37 68.88 Favored 'General case' 0 CA--C 1.584 2.265 0 CA-C-N 121.28 1.854 . . . . 0.0 115.73 -178.452 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 59.1 tttp -54.54 -51.09 66.28 Favored 'General case' 0 CA--C 1.568 1.652 0 N-CA-C 115.609 1.707 . . . . 0.0 115.609 169.212 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.18 -40.69 82.15 Favored 'General case' 0 CA--C 1.562 1.417 0 N-CA-C 116.37 1.989 . . . . 0.0 116.37 168.065 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.341 67.6 m170 -69.91 -42.37 73.44 Favored 'General case' 0 CA--C 1.584 2.263 0 C-N-CA 123.764 0.826 . . . . 0.0 111.065 -178.243 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.29 -50.1 74.97 Favored 'General case' 0 CA--C 1.577 2.006 0 N-CA-C 115.38 1.622 . . . . 0.0 115.38 164.422 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -52.92 -47.29 68.09 Favored 'General case' 0 N--CA 1.508 2.441 0 N-CA-C 113.655 0.983 . . . . 0.0 113.655 171.651 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -49.82 -73.54 0.04 OUTLIER 'General case' 0 CA--C 1.569 1.679 0 C-N-CA 124.028 0.931 . . . . 0.0 112.476 166.775 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -36.88 -26.71 0.01 OUTLIER 'General case' 0 CA--C 1.593 2.608 0 N-CA-C 120.598 3.555 . . . . 0.0 120.598 168.397 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 4.7 tm-20 -79.26 -77.67 0.17 Allowed 'General case' 0 CA--C 1.585 2.307 0 C-N-CA 125.956 1.702 . . . . 0.0 112.036 166.778 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -95.68 -33.07 12.47 Favored 'General case' 0 N--CA 1.503 2.178 0 N-CA-C 117.582 2.438 . . . . 0.0 117.582 179.038 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -73.04 -119.56 0.07 OUTLIER Glycine 0 N--CA 1.499 2.839 0 O-C-N 121.167 -0.958 . . . . 0.0 112.31 166.052 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 30.0 p -161.12 -35.62 0.05 OUTLIER 'General case' 0 CA--C 1.57 1.732 0 N-CA-C 116.134 1.901 . . . . 0.0 116.134 165.874 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.731 1 O-C-N 115.745 -4.347 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 0.452 H152 ' HB2' ' A' ' 12' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.244 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 30.0 m -85.45 -8.69 58.25 Favored 'General case' 0 N--CA 1.511 2.606 0 O-C-N 117.291 -3.381 . . . . 0.0 117.692 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 147.36 96.2 0.17 Allowed Glycine 0 C--N 1.354 1.569 0 CA-C-N 123.047 2.658 . . . . 0.0 113.57 -169.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -71.24 -33.91 70.27 Favored 'General case' 0 N--CA 1.493 1.679 0 CA-C-N 119.977 1.888 . . . . 0.0 114.659 168.339 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 55.6 mm-40 -62.95 -40.97 99.3 Favored 'General case' 0 CA--C 1.582 2.194 0 CA-C-N 119.604 1.093 . . . . 0.0 112.904 165.012 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.66 -50.67 71.4 Favored 'General case' 0 N--CA 1.495 1.805 0 CA-C-O 116.922 -1.513 . . . . 0.0 112.855 166.385 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.19 -42.34 76.98 Favored 'General case' 0 CA--C 1.576 1.955 0 N-CA-C 116.654 2.094 . . . . 0.0 116.654 169.401 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 26.9 tttm -57.9 -45.72 86.01 Favored 'General case' 0 N--CA 1.495 1.812 0 N-CA-C 113.28 0.844 . . . . 0.0 113.28 169.297 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.31 -42.5 95.68 Favored 'General case' 0 CA--C 1.572 1.789 0 N-CA-C 115.068 1.507 . . . . 0.0 115.068 165.849 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.257 30.1 m170 -54.12 -54.9 33.19 Favored 'General case' 0 CA--C 1.583 2.212 0 N-CA-C 114.671 1.36 . . . . 0.0 114.671 170.161 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.04 -48.66 67.44 Favored 'General case' 0 CA--C 1.576 1.943 0 N-CA-C 116.646 2.091 . . . . 0.0 116.646 165.152 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.39 -45.09 80.73 Favored 'General case' 0 N--CA 1.504 2.251 0 N-CA-C 114.403 1.26 . . . . 0.0 114.403 175.463 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.59 -69.84 0.14 Allowed 'General case' 0 CA--C 1.566 1.576 0 C-N-CA 124.189 0.995 . . . . 0.0 111.923 168.009 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -33.83 -30.63 0.01 OUTLIER 'General case' 0 CA--C 1.592 2.572 0 N-CA-C 119.807 3.262 . . . . 0.0 119.807 167.7 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -74.86 -74.21 0.21 Allowed 'General case' 0 CA--C 1.588 2.433 0 C-N-CA 125.885 1.674 . . . . 0.0 112.698 166.471 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -98.33 -39.73 8.67 Favored 'General case' 0 N--CA 1.51 2.547 0 N-CA-C 118.065 2.617 . . . . 0.0 118.065 176.107 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -66.01 -115.67 0.01 OUTLIER Glycine 0 N--CA 1.494 2.543 0 C-N-CA 124.438 1.018 . . . . 0.0 113.812 167.185 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . 2.69 35.2 m 51.87 11.87 0.16 Allowed 'General case' 0 N--CA 1.482 1.137 0 N-CA-C 119.995 3.332 . . . . 0.0 119.995 165.307 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.316 -0.866 0 CA-C-N 113.47 -1.695 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.066 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 59.8 m -74.29 -7.12 51.7 Favored 'General case' 0 N--CA 1.507 2.421 0 N-CA-C 117.941 2.571 . . . . 0.0 117.941 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -93.8 -46.23 3.21 Favored Glycine 0 N--CA 1.496 2.665 0 CA-C-N 121.688 2.04 . . . . 0.0 117.945 179.225 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -77.69 -43.28 31.68 Favored 'General case' 0 N--CA 1.488 1.426 0 N-CA-C 116.529 2.048 . . . . 0.0 116.529 177.039 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . 0.268 21.0 mm-40 -62.82 -32.98 74.29 Favored 'General case' 0 N--CA 1.5 2.069 0 CA-C-N 121.745 2.066 . . . . 0.0 114.131 167.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -59.44 -52.36 65.91 Favored 'General case' 0 N--CA 1.493 1.691 0 O-C-N 120.539 -1.351 . . . . 0.0 111.272 162.637 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.61 -49.8 76.14 Favored 'General case' 0 CA--C 1.589 2.447 0 CA-C-N 120.116 1.325 . . . . 0.0 114.482 -177.538 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 1.2 tmtm? -53.29 -48.22 68.55 Favored 'General case' 0 CA--C 1.572 1.819 0 C-N-CA 126.921 2.089 . . . . 0.0 114.53 168.273 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -56.6 -40.92 76.15 Favored 'General case' 0 CA--C 1.574 1.891 0 N-CA-C 114.949 1.463 . . . . 0.0 114.949 166.901 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.335 64.8 m170 -66.94 -41.52 86.85 Favored 'General case' 0 CA--C 1.582 2.18 0 O-C-N 120.241 -1.537 . . . . 0.0 112.211 -178.534 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.31 -45.82 92.84 Favored 'General case' 0 CA--C 1.577 2.005 0 N-CA-C 114.082 1.141 . . . . 0.0 114.082 163.472 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 4.8 tppt? -46.69 -51.55 15.8 Favored 'General case' 0 N--CA 1.513 2.711 0 N-CA-C 115.312 1.597 . . . . 0.0 115.312 169.234 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -48.91 -77.07 0.02 OUTLIER 'General case' 0 CA--C 1.566 1.571 0 C-N-CA 124.401 1.081 . . . . 0.0 112.486 167.334 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -47.45 -6.6 0.01 OUTLIER 'General case' 0 CA--C 1.579 2.086 0 N-CA-C 120.662 3.579 . . . . 0.0 120.662 168.024 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 11.8 tt0 -90.13 -63.86 1.22 Allowed 'General case' 0 N--CA 1.502 2.136 0 CA-C-N 120.579 1.536 . . . . 0.0 108.717 174.183 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -101.05 59.5 0.91 Allowed 'General case' 0 CA--C 1.563 1.464 0 O-C-N 121.622 -0.673 . . . . 0.0 111.956 168.537 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -9.7 75.91 0.0 OUTLIER Glycine 1 N--CA 1.526 4.66 0 CA-C-O 127.491 3.828 . . . . 0.0 119.147 -163.946 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 14.8 p 31.5 51.82 0.17 Allowed 'General case' 0 CA--C 1.58 2.13 1 CA-C-N 104.253 -5.973 . . . . 0.0 120.136 -165.751 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.312 -1.061 1 O-C-N 115.29 -4.631 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 0.646 H191 ' HB ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.273 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.42 ' HB3' H113 ' A' ' 20' ' ' PC3 . 8.2 m -87.0 -9.32 55.85 Favored 'General case' 0 N--CA 1.51 2.544 0 O-C-N 117.201 -3.437 . . . . 0.0 117.453 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 153.18 95.49 0.12 Allowed Glycine 0 CA--C 1.54 1.656 0 CA-C-N 123.543 2.883 . . . . 0.0 114.413 -169.94 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -72.69 -33.73 66.68 Favored 'General case' 0 N--CA 1.493 1.685 0 CA-C-N 119.612 1.706 . . . . 0.0 115.047 168.266 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -63.82 -42.16 97.72 Favored 'General case' 0 CA--C 1.581 2.137 0 O-C-N 120.99 -1.069 . . . . 0.0 112.942 165.752 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.75 -48.25 72.84 Favored 'General case' 0 N--CA 1.495 1.815 0 CA-C-O 117.253 -1.356 . . . . 0.0 112.853 165.83 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.12 -41.7 84.19 Favored 'General case' 0 CA--C 1.576 1.97 0 N-CA-C 116.019 1.859 . . . . 0.0 116.019 168.904 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 5.6 tmtm? -57.22 -43.82 83.18 Favored 'General case' 0 CA--C 1.58 2.104 0 N-CA-C 113.508 0.929 . . . . 0.0 113.508 169.134 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.9 -43.46 98.79 Favored 'General case' 0 CA--C 1.57 1.716 0 N-CA-C 115.021 1.489 . . . . 0.0 115.021 165.806 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 30.3 m170 -53.63 -56.18 19.42 Favored 'General case' 0 CA--C 1.57 1.712 0 CA-C-O 116.016 -1.945 . . . . 0.0 113.605 169.588 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.34 -52.22 38.79 Favored 'General case' 0 CA--C 1.575 1.91 0 CA-C-N 122.261 2.301 . . . . 0.0 116.555 165.418 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 tmmt? -51.21 -50.32 59.33 Favored 'General case' 0 N--CA 1.507 2.378 0 N-CA-C 115.795 1.776 . . . . 0.0 115.795 174.534 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.409 ' HB1' ' N ' ' A' ' 18' ' ' NH2 . . . -63.15 -74.16 0.1 Allowed 'General case' 0 CA--C 1.568 1.647 0 CA-C-O 116.747 -1.597 . . . . 0.0 112.061 168.531 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -27.65 -33.42 0.01 OUTLIER 'General case' 0 N--CA 1.513 2.7 0 N-CA-C 121.507 3.892 . . . . 0.0 121.507 169.696 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -75.44 -64.79 0.99 Allowed 'General case' 0 CA--C 1.592 2.564 0 C-N-CA 124.457 1.103 . . . . 0.0 112.354 166.532 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -90.64 -57.0 2.98 Favored 'General case' 0 CA--C 1.588 2.411 0 N-CA-C 117.781 2.512 . . . . 0.0 117.781 172.598 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -76.81 -122.52 0.19 Allowed Glycine 0 N--CA 1.493 2.45 0 N-CA-C 117.122 1.609 . . . . 0.0 117.122 167.737 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.643 ' SG ' ' N ' ' A' ' 18' ' ' NH2 . 17.4 p -151.45 -41.88 0.12 Allowed 'General case' 0 N--CA 1.479 1.024 0 CA-C-O 126.12 2.867 . . . . 0.0 109.581 167.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . 1.082 ' N ' ' H93' ' A' ' 20' ' ' PC3 . . . . . . . . 0 C--N 1.316 -0.859 0 CA-C-N 111.865 -2.425 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.254 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 59.6 m -92.44 -6.8 49.19 Favored 'General case' 0 CA--C 1.585 2.302 1 O-C-N 116.221 -4.05 . . . . 0.0 117.047 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -90.85 -54.7 2.0 Allowed Glycine 0 N--CA 1.499 2.887 0 CA-C-N 122.082 2.219 . . . . 0.0 118.363 -171.256 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -69.37 -34.16 74.14 Favored 'General case' 0 N--CA 1.495 1.785 0 N-CA-C 117.261 2.319 . . . . 0.0 117.261 169.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.98 -52.3 65.81 Favored 'General case' 0 N--CA 1.5 2.028 0 CA-C-N 119.066 0.848 . . . . 0.0 112.639 167.082 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -50.77 -50.89 54.82 Favored 'General case' 0 N--CA 1.493 1.683 0 CA-C-O 118.226 -0.892 . . . . 0.0 113.117 165.896 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.67 -48.74 80.48 Favored 'General case' 0 CA--C 1.578 2.055 0 N-CA-C 114.786 1.402 . . . . 0.0 114.786 -178.107 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.3 -58.42 7.14 Favored 'General case' 0 N--CA 1.489 1.493 0 C-N-CA 124.914 1.286 . . . . 0.0 113.645 168.814 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.84 -41.59 15.87 Favored 'General case' 0 CA--C 1.575 1.924 0 N-CA-C 118.234 2.679 . . . . 0.0 118.234 168.515 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.34 63.7 m170 -70.97 -45.26 64.41 Favored 'General case' 0 CA--C 1.571 1.772 0 C-N-CA 123.421 0.689 . . . . 0.0 111.019 -178.32 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.26 -56.82 16.31 Favored 'General case' 0 CA--C 1.566 1.586 0 CA-C-O 115.578 -2.154 . . . . 0.0 111.622 162.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -31.72 -56.55 0.28 Allowed 'General case' 0 N--CA 1.523 3.186 0 CA-C-N 122.588 2.449 . . . . 0.0 116.459 171.057 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.46 -79.66 0.02 OUTLIER 'General case' 0 CA--C 1.58 2.102 0 CA-C-N 114.988 -1.005 . . . . 0.0 112.388 167.316 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -46.96 -1.75 0.01 OUTLIER 'General case' 0 CA--C 1.589 2.454 1 N-CA-C 122.269 4.174 . . . . 0.0 122.269 168.605 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 37.1 tt0 -100.17 -60.92 1.44 Allowed 'General case' 0 N--CA 1.506 2.351 0 N-CA-C 105.779 -1.934 . . . . 0.0 105.779 -176.667 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -100.22 56.67 0.93 Allowed 'General case' 0 CA--C 1.573 1.863 0 O-C-N 121.465 -0.772 . . . . 0.0 110.074 164.895 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -10.74 78.6 0.0 OUTLIER Glycine 1 N--CA 1.522 4.433 0 CA-C-O 127.456 3.809 . . . . 0.0 119.104 -165.009 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 3.5 t 28.98 53.76 0.09 Allowed 'General case' 0 CA--C 1.579 2.093 1 CA-C-N 104.544 -5.828 . . . . 0.0 119.88 -165.416 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.314 -0.959 1 O-C-N 115.59 -4.443 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 1.082 ' H93' ' N ' ' A' ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.042 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 44.0 t -87.75 -12.72 44.34 Favored 'General case' 0 N--CA 1.51 2.553 0 N-CA-C 117.199 2.296 . . . . 0.0 117.199 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -154.51 60.92 0.38 Allowed Glycine 0 N--CA 1.488 2.135 0 N-CA-C 119.52 2.568 . . . . 0.0 119.52 -169.39 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -85.72 -43.8 13.08 Favored 'General case' 0 N--CA 1.495 1.811 0 CA-C-N 119.488 1.644 . . . . 0.0 114.851 169.12 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 36.3 tp10 -61.7 -38.29 87.3 Favored 'General case' 0 N--CA 1.506 2.329 0 O-C-N 120.405 -1.435 . . . . 0.0 112.494 165.467 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.23 -49.07 78.36 Favored 'General case' 0 N--CA 1.492 1.654 0 CA-C-O 116.963 -1.494 . . . . 0.0 112.752 165.448 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.51 -41.75 77.24 Favored 'General case' 0 CA--C 1.574 1.904 0 N-CA-C 116.371 1.989 . . . . 0.0 116.371 169.056 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 74.7 tttt -55.53 -46.78 77.03 Favored 'General case' 0 N--CA 1.504 2.249 0 N-CA-C 113.72 1.008 . . . . 0.0 113.72 168.584 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.64 -42.44 96.93 Favored 'General case' 0 CA--C 1.577 1.985 0 N-CA-C 115.067 1.506 . . . . 0.0 115.067 166.419 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.263 30.3 m170 -55.41 -47.5 75.82 Favored 'General case' 0 CA--C 1.579 2.082 0 N-CA-C 115.26 1.578 . . . . 0.0 115.26 169.88 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.94 -50.05 73.79 Favored 'General case' 0 CA--C 1.575 1.934 0 CA-C-N 120.79 1.632 . . . . 0.0 115.112 164.345 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -48.42 -48.61 37.14 Favored 'General case' 0 N--CA 1.507 2.381 0 N-CA-C 115.636 1.717 . . . . 0.0 115.636 171.435 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.46 -74.02 0.05 OUTLIER 'General case' 0 CA--C 1.567 1.616 0 C-N-CA 123.7 0.8 . . . . 0.0 113.08 168.529 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -42.18 -14.25 0.01 OUTLIER 'General case' 0 CA--C 1.577 1.984 0 N-CA-C 119.907 3.299 . . . . 0.0 119.907 167.943 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -83.14 -60.83 2.02 Favored 'General case' 0 N--CA 1.501 2.089 0 CA-C-N 118.52 0.6 . . . . 0.0 110.692 169.635 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ALA . . . . . 0.587 ' O ' ' N ' ' A' ' 18' ' ' NH2 . . . -93.46 57.18 2.56 Favored 'General case' 0 CA--C 1.571 1.787 0 O-C-N 121.426 -0.796 . . . . 0.0 110.82 167.652 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -11.07 79.23 0.0 OUTLIER Glycine 0 N--CA 1.516 3.979 0 CA-C-O 127.702 3.946 . . . . 0.0 119.622 -163.759 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 18.8 p 48.71 -2.58 0.0 OUTLIER 'General case' 0 N--CA 1.48 1.053 1 CA-C-N 104.176 -6.012 . . . . 0.0 115.103 -166.502 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . 0.587 ' N ' ' O ' ' A' ' 15' ' ' ALA . . . . . . . . 0 C--N 1.316 -0.858 0 CA-C-N 113.673 -1.603 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.261 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 26.6 p -84.07 -17.95 38.56 Favored 'General case' 0 N--CA 1.505 2.302 0 O-C-N 116.456 -3.902 . . . . 0.0 117.356 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -68.85 -39.54 85.47 Favored Glycine 0 N--CA 1.5 2.932 0 N-CA-C 119.053 2.381 . . . . 0.0 119.053 173.268 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -75.1 -38.18 61.26 Favored 'General case' 0 CA--C 1.566 1.571 0 N-CA-C 115.505 1.668 . . . . 0.0 115.505 169.274 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 14.1 tp10 -58.77 -43.83 90.5 Favored 'General case' 0 N--CA 1.504 2.225 0 CA-C-N 121.818 2.099 . . . . 0.0 112.182 167.14 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -49.54 -59.24 3.94 Favored 'General case' 0 N--CA 1.489 1.518 0 CA-C-O 117.634 -1.174 . . . . 0.0 111.548 164.521 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.45 -54.0 52.01 Favored 'General case' 0 CA--C 1.587 2.396 0 N-CA-C 115.898 1.814 . . . . 0.0 115.898 -173.712 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 16.5 tttt -51.36 -57.98 7.47 Favored 'General case' 0 N--CA 1.493 1.701 0 C-N-CA 126.507 1.923 . . . . 0.0 114.585 168.859 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.92 -32.8 47.51 Favored 'General case' 0 CA--C 1.558 1.28 0 N-CA-C 117.519 2.414 . . . . 0.0 117.519 168.541 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.332 67.0 m170 -72.71 -51.56 18.8 Favored 'General case' 0 CA--C 1.563 1.465 0 CA-C-O 117.902 -1.047 . . . . 0.0 109.833 -178.149 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -51.75 -51.64 54.72 Favored 'General case' 0 CA--C 1.58 2.133 0 N-CA-C 115.461 1.652 . . . . 0.0 115.461 163.872 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 12.6 tmtt? -60.24 -43.53 95.99 Favored 'General case' 0 N--CA 1.5 2.058 0 N-CA-C 115.656 1.725 . . . . 0.0 115.656 179.007 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.13 -69.87 0.23 Allowed 'General case' 0 CA--C 1.57 1.726 0 C-N-CA 123.133 0.573 . . . . 0.0 111.016 167.699 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -31.26 -33.0 0.01 OUTLIER 'General case' 0 CA--C 1.594 2.638 0 N-CA-C 120.567 3.543 . . . . 0.0 120.567 167.673 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 8.7 tt0 -76.48 -78.12 0.13 Allowed 'General case' 0 CA--C 1.589 2.454 0 C-N-CA 126.306 1.842 . . . . 0.0 112.14 166.786 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -87.36 -44.26 11.51 Favored 'General case' 0 CA--C 1.58 2.101 0 N-CA-C 116.938 2.199 . . . . 0.0 116.938 179.38 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -73.08 -128.8 0.12 Allowed Glycine 0 CA--C 1.551 2.342 0 C-N-CA 124.735 1.16 . . . . 0.0 114.583 166.859 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 5.9 p -169.89 -177.6 2.67 Favored 'General case' 0 CA--C 1.58 2.096 0 CA-C-O 123.777 1.751 . . . . 0.0 111.241 166.577 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.317 -0.807 1 O-C-N 115.443 -4.536 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 0.799 ' O23' ' C4 ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.032 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . 2.63 89.9 m 91.2 -3.68 0.23 Allowed 'General case' 0 N--CA 1.511 2.598 0 N-CA-C 117.579 2.437 . . . . 0.0 117.579 . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 146.54 -60.91 0.47 Allowed Glycine 0 N--CA 1.487 2.084 0 CA-C-N 121.328 1.876 . . . . 0.0 114.55 178.477 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.83 -42.91 12.89 Favored 'General case' 0 N--CA 1.49 1.562 0 N-CA-C 116.992 2.219 . . . . 0.0 116.992 -176.465 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 39.2 mt-10 -59.73 -44.36 93.81 Favored 'General case' 0 CA--C 1.581 2.145 0 CA-C-N 120.706 1.594 . . . . 0.0 112.655 165.925 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.87 -49.16 69.12 Favored 'General case' 0 N--CA 1.492 1.653 0 N-CA-C 113.697 0.999 . . . . 0.0 113.697 166.065 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.55 -42.4 87.79 Favored 'General case' 0 CA--C 1.568 1.662 0 N-CA-C 115.849 1.796 . . . . 0.0 115.849 168.88 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.35 -32.7 72.6 Favored 'General case' 0 CA--C 1.575 1.94 0 CA-C-N 120.322 1.419 . . . . 0.0 114.169 168.888 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.2 -46.34 77.62 Favored 'General case' 0 CA--C 1.581 2.17 0 CA-C-N 120.237 1.38 . . . . 0.0 114.473 165.75 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.268 27.5 m170 -54.76 -55.4 30.46 Favored 'General case' 0 N--CA 1.503 2.194 0 C-N-CA 124.347 1.059 . . . . 0.0 112.981 169.617 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.37 -53.64 42.17 Favored 'General case' 0 CA--C 1.563 1.446 0 CA-C-O 116.173 -1.87 . . . . 0.0 114.101 164.176 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -39.99 -45.26 1.87 Allowed 'General case' 0 N--CA 1.519 2.976 0 CA-C-N 121.851 2.114 . . . . 0.0 116.371 171.912 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.46 -75.03 0.09 Allowed 'General case' 0 CA--C 1.571 1.772 0 N-CA-C 112.596 0.591 . . . . 0.0 112.596 166.846 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -41.72 -11.75 0.01 OUTLIER 'General case' 0 CA--C 1.606 3.102 1 N-CA-C 122.687 4.329 . . . . 0.0 122.687 168.726 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . 0.26 42.8 tt0 -100.42 -69.46 0.77 Allowed 'General case' 0 CA--C 1.58 2.131 0 C-N-CA 129.957 3.303 . . . . 0.0 110.532 175.545 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -95.53 -37.42 10.88 Favored 'General case' 0 CA--C 1.583 2.236 0 N-CA-C 117.939 2.57 . . . . 0.0 117.939 172.17 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLY . . . . . 0.454 ' O ' ' N ' ' A' ' 18' ' ' NH2 . . . -74.55 -122.86 0.11 Allowed Glycine 0 N--CA 1.493 2.46 0 C-N-CA 124.865 1.221 . . . . 0.0 115.667 167.766 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . 2.696 80.7 m 54.17 -3.46 0.02 OUTLIER 'General case' 0 N--CA 1.487 1.41 0 N-CA-C 119.333 3.086 . . . . 0.0 119.333 166.133 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . 0.454 ' N ' ' O ' ' A' ' 16' ' ' GLY . . . . . . . . 0 C--N 1.316 -0.867 0 CA-C-N 113.3 -1.773 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.117 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 68.8 m -89.11 -9.07 52.46 Favored 'General case' 0 N--CA 1.504 2.253 0 N-CA-C 117.204 2.298 . . . . 0.0 117.204 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -102.23 -82.25 1.63 Allowed Glycine 0 N--CA 1.493 2.448 0 CA-C-N 122.256 2.298 . . . . 0.0 114.691 175.94 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -76.49 -37.69 56.43 Favored 'General case' 0 N--CA 1.492 1.647 0 N-CA-C 116.967 2.21 . . . . 0.0 116.967 176.741 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 3.2 mp0 -57.98 -43.8 86.77 Favored 'General case' 0 N--CA 1.496 1.849 0 CA-C-N 119.648 1.113 . . . . 0.0 113.643 168.559 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -59.06 -51.02 71.86 Favored 'General case' 0 N--CA 1.489 1.521 0 CA-C-O 117.248 -1.358 . . . . 0.0 112.148 164.891 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.65 -50.69 72.34 Favored 'General case' 0 CA--C 1.586 2.347 0 CA-C-N 120.74 1.609 . . . . 0.0 114.854 -176.197 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 33.6 ttpt -51.25 -52.22 46.78 Favored 'General case' 0 N--CA 1.495 1.824 0 C-N-CA 126.534 1.934 . . . . 0.0 114.782 167.921 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -56.64 -36.81 69.93 Favored 'General case' 0 CA--C 1.571 1.768 0 N-CA-C 117.376 2.362 . . . . 0.0 117.376 168.252 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.36 68.0 m170 -70.74 -46.47 62.96 Favored 'General case' 0 CA--C 1.576 1.97 0 C-N-CA 124.476 1.11 . . . . 0.0 110.547 -179.886 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.63 -46.65 70.58 Favored 'General case' 0 CA--C 1.569 1.701 0 N-CA-C 114.613 1.338 . . . . 0.0 114.613 163.547 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 7.4 ttpt -54.16 -62.17 1.83 Allowed 'General case' 0 N--CA 1.51 2.529 0 CA-C-N 120.878 1.672 . . . . 0.0 113.323 170.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -26.62 -68.23 0.05 OUTLIER 'General case' 0 CA--C 1.576 1.953 0 N-CA-C 115.56 1.689 . . . . 0.0 115.56 168.213 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -55.65 -34.22 64.76 Favored 'General case' 0 CA--C 1.585 2.295 0 N-CA-C 120.334 3.457 . . . . 0.0 120.334 167.916 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -98.51 72.0 2.03 Favored 'General case' 0 N--CA 1.512 2.642 0 N-CA-C 103.453 -2.795 . . . . 0.0 103.453 170.589 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 0.307 . . -3.78 64.8 0.0 OUTLIER 'General case' 0 N--CA 1.499 2.013 2 N-CA-C 125.085 5.217 . . . . 0.0 125.085 -161.261 . . . . . . . . 3 2 . 1 . 011 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -101.74 7.0 55.16 Favored Glycine 0 CA--C 1.557 2.714 1 CA-C-N 104.204 -5.907 . . . . 0.0 115.567 162.387 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 42.5 t -6.21 -90.15 0.0 OUTLIER 'General case' 0 CA--C 1.581 2.152 0 N-CA-C 120.233 3.419 . . . . 0.0 120.233 -159.299 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.318 -0.781 0 O-C-N 116.665 -3.772 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 0.76 ' CB ' ' O4 ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.04 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 43.9 t -70.76 -7.81 47.71 Favored 'General case' 0 N--CA 1.515 2.782 0 N-CA-C 117.69 2.478 . . . . 0.0 117.69 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -88.09 -36.59 8.22 Favored Glycine 0 CA--C 1.555 2.535 0 CA-C-N 121.097 1.771 . . . . 0.0 116.431 168.122 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -81.61 -42.54 19.9 Favored 'General case' 0 N--CA 1.489 1.489 0 N-CA-C 117.035 2.235 . . . . 0.0 117.035 -179.297 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 74.3 mm-40 -61.42 -42.71 99.16 Favored 'General case' 0 CA--C 1.581 2.146 0 CA-C-N 120.753 1.615 . . . . 0.0 112.774 166.554 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.89 -48.05 76.3 Favored 'General case' 0 N--CA 1.491 1.608 0 CA-C-O 116.646 -1.645 . . . . 0.0 113.326 165.673 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.59 -41.16 76.51 Favored 'General case' 0 CA--C 1.572 1.817 0 N-CA-C 116.41 2.004 . . . . 0.0 116.41 169.251 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 34.0 ttmt -56.59 -46.92 80.55 Favored 'General case' 0 N--CA 1.501 2.099 0 CA-C-N 119.949 1.249 . . . . 0.0 113.695 169.128 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.71 -39.85 92.95 Favored 'General case' 0 CA--C 1.572 1.816 0 N-CA-C 115.353 1.612 . . . . 0.0 115.353 166.63 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.257 36.3 m170 -57.49 -55.0 40.53 Favored 'General case' 0 N--CA 1.495 1.812 0 CA-C-O 116.316 -1.802 . . . . 0.0 113.75 169.541 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.27 -51.04 48.19 Favored 'General case' 0 CA--C 1.574 1.868 0 CA-C-N 122.212 2.278 . . . . 0.0 116.102 164.933 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 29.9 tptt -61.96 -40.21 94.77 Favored 'General case' 0 N--CA 1.499 2.02 0 N-CA-C 116.061 1.874 . . . . 0.0 116.061 178.116 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.09 -69.09 0.3 Allowed 'General case' 0 CA--C 1.571 1.778 0 CA-C-O 117.395 -1.288 . . . . 0.0 110.325 166.605 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -30.81 -32.68 0.01 OUTLIER 'General case' 0 N--CA 1.513 2.72 0 N-CA-C 120.359 3.466 . . . . 0.0 120.359 168.314 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -74.69 -70.36 0.41 Allowed 'General case' 0 CA--C 1.593 2.624 0 C-N-CA 125.123 1.369 . . . . 0.0 112.261 165.411 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -92.57 -49.56 6.05 Favored 'General case' 0 CA--C 1.586 2.349 0 N-CA-C 117.522 2.415 . . . . 0.0 117.522 177.211 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -75.11 -125.68 0.16 Allowed Glycine 0 N--CA 1.497 2.744 0 C-N-CA 124.703 1.144 . . . . 0.0 114.425 166.796 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' CYS . . . . . 0.828 ' SG ' ' N ' ' A' ' 18' ' ' NH2 . 0.5 OUTLIER -160.92 -147.55 0.15 Allowed 'General case' 0 CA--C 1.555 1.154 0 CA-C-O 125.129 2.395 . . . . 0.0 112.914 165.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . 0.828 ' N ' ' SG ' ' A' ' 17' ' ' CYS . . . . . . . . 0 C--N 1.316 -0.864 0 CA-C-N 112.859 -1.973 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.032 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 42.4 t -83.76 -17.78 40.01 Favored 'General case' 0 N--CA 1.508 2.474 0 N-CA-C 117.55 2.426 . . . . 0.0 117.55 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -84.54 -3.59 88.29 Favored Glycine 0 CA--C 1.553 2.41 0 N-CA-C 119.175 2.43 . . . . 0.0 119.175 176.405 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -88.58 -50.2 6.42 Favored 'General case' 0 N--CA 1.494 1.76 0 CA-C-N 122.28 3.04 . . . . 0.0 115.982 -179.837 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 16.1 tp10 -61.02 -35.27 76.42 Favored 'General case' 0 N--CA 1.509 2.525 0 CA-C-N 121.316 1.871 . . . . 0.0 112.891 166.266 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.54 -54.15 49.24 Favored 'General case' 0 N--CA 1.488 1.433 0 CA-C-O 116.956 -1.497 . . . . 0.0 111.042 163.385 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.03 -48.17 76.47 Favored 'General case' 0 CA--C 1.587 2.379 0 CA-C-N 121.175 1.807 . . . . 0.0 114.884 -176.398 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . 0.256 76.5 tttt -54.25 -50.1 67.99 Favored 'General case' 0 CA--C 1.573 1.838 0 C-N-CA 126.684 1.993 . . . . 0.0 114.069 168.284 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.05 -36.16 72.36 Favored 'General case' 0 CA--C 1.57 1.736 0 N-CA-C 116.241 1.941 . . . . 0.0 116.241 166.25 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . . 64.1 m170 -67.47 -54.29 21.47 Favored 'General case' 0 CA--C 1.564 1.51 0 C-N-CA 125.161 1.384 . . . . 0.0 109.911 -178.741 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -51.73 -50.34 60.78 Favored 'General case' 0 CA--C 1.572 1.809 0 N-CA-C 115.432 1.641 . . . . 0.0 115.432 165.084 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 30.8 ttmt -55.59 -46.29 77.3 Favored 'General case' 0 N--CA 1.504 2.226 0 N-CA-C 115.581 1.697 . . . . 0.0 115.581 175.786 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.63 -76.78 0.05 Allowed 'General case' 0 CA--C 1.563 1.476 0 CA-C-O 117.691 -1.147 . . . . 0.0 111.879 167.68 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -24.78 -37.47 0.01 OUTLIER 'General case' 0 N--CA 1.505 2.307 0 N-CA-C 121.33 3.826 . . . . 0.0 121.33 169.243 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 19.0 mm-40 -77.07 -65.33 0.96 Allowed 'General case' 0 CA--C 1.593 2.629 0 C-N-CA 124.976 1.31 . . . . 0.0 112.833 167.018 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -91.14 -57.15 2.89 Favored 'General case' 0 CA--C 1.586 2.34 0 N-CA-C 117.585 2.439 . . . . 0.0 117.585 174.003 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -68.75 -126.95 0.03 OUTLIER Glycine 0 N--CA 1.5 2.936 0 O-C-N 120.987 -1.07 . . . . 0.0 115.02 166.481 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -161.83 156.29 22.48 Favored 'General case' 0 CA--C 1.575 1.938 0 CA-C-O 125.771 2.701 . . . . 0.0 114.172 167.804 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.737 1 O-C-N 115.864 -4.273 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 0.799 ' O6 ' ' N ' ' A' ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.185 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.472 ' HA ' H112 ' A' ' 20' ' ' PC3 . 43.2 t -83.88 -21.69 31.88 Favored 'General case' 0 N--CA 1.51 2.555 0 N-CA-C 117.37 2.359 . . . . 0.0 117.37 . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -100.81 -72.36 0.98 Allowed Glycine 0 N--CA 1.491 2.332 0 CA-C-N 122.028 2.195 . . . . 0.0 115.182 178.682 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.22 -39.36 23.2 Favored 'General case' 0 N--CA 1.49 1.541 0 N-CA-C 117.36 2.356 . . . . 0.0 117.36 -177.634 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 33.8 mm-40 -59.04 -44.8 91.83 Favored 'General case' 0 CA--C 1.578 2.047 0 CA-C-N 120.357 1.435 . . . . 0.0 113.928 167.144 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.07 -48.54 79.81 Favored 'General case' 0 N--CA 1.489 1.496 0 N-CA-C 113.74 1.015 . . . . 0.0 113.74 167.316 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.0 -40.7 73.75 Favored 'General case' 0 CA--C 1.571 1.774 0 N-CA-C 116.198 1.925 . . . . 0.0 116.198 168.57 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.37 -47.18 76.17 Favored 'General case' 0 N--CA 1.501 2.089 0 CA-C-N 120.022 1.283 . . . . 0.0 114.267 168.901 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.36 -46.26 90.59 Favored 'General case' 0 CA--C 1.575 1.908 0 N-CA-C 115.83 1.789 . . . . 0.0 115.83 167.249 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.259 32.4 m170 -55.58 -52.64 63.07 Favored 'General case' 0 CA--C 1.578 2.019 0 N-CA-C 114.673 1.36 . . . . 0.0 114.673 171.289 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.51 -50.08 66.17 Favored 'General case' 0 CA--C 1.564 1.49 0 N-CA-C 115.544 1.683 . . . . 0.0 115.544 164.903 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.2 tptp -49.85 -46.9 51.82 Favored 'General case' 0 N--CA 1.507 2.417 0 N-CA-C 115.472 1.656 . . . . 0.0 115.472 175.855 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.01 -75.4 0.05 Allowed 'General case' 0 CA--C 1.575 1.933 0 C-N-CA 123.661 0.784 . . . . 0.0 112.829 167.838 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -41.59 -13.53 0.01 OUTLIER 'General case' 0 CA--C 1.58 2.132 0 N-CA-C 120.853 3.649 . . . . 0.0 120.853 168.426 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -83.04 -61.45 1.86 Allowed 'General case' 0 N--CA 1.499 1.98 0 C-N-CA 124.565 1.146 . . . . 0.0 109.985 170.311 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -91.96 55.7 2.71 Favored 'General case' 0 CA--C 1.573 1.859 0 O-C-N 121.568 -0.707 . . . . 0.0 110.521 166.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -10.41 76.11 0.0 OUTLIER Glycine 1 N--CA 1.516 4.019 1 CA-C-O 128.926 4.626 . . . . 0.0 119.829 -163.349 . . . . . . . . 3 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 38.9 t 61.72 -45.06 0.15 Allowed 'General case' 0 CA--C 1.542 0.643 1 CA-C-N 102.976 -6.612 . . . . 0.0 112.679 -166.662 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.315 -0.896 0 CA-C-N 113.507 -1.679 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.222 -0.377 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . 2.636 90.7 m 80.99 13.5 0.72 Allowed 'General case' 0 N--CA 1.508 2.433 0 O-C-N 118.512 -2.618 . . . . 0.0 117.559 . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 133.04 -61.14 0.66 Allowed Glycine 0 N--CA 1.49 2.25 0 CA-C-N 120.977 1.717 . . . . 0.0 115.129 -178.901 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -79.29 -44.34 21.87 Favored 'General case' 0 N--CA 1.488 1.43 0 N-CA-C 116.268 1.951 . . . . 0.0 116.268 177.048 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . 0.304 20.2 mm-40 -63.79 -29.8 70.96 Favored 'General case' 0 CA--C 1.576 1.965 0 CA-C-N 121.492 1.951 . . . . 0.0 113.996 167.631 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -60.86 -51.49 69.06 Favored 'General case' 0 N--CA 1.493 1.678 0 O-C-N 120.244 -1.535 . . . . 0.0 111.098 162.45 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.63 -49.35 75.23 Favored 'General case' 0 CA--C 1.593 2.623 0 N-CA-C 114.538 1.31 . . . . 0.0 114.538 -179.278 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 6.7 tptt -50.71 -51.88 45.58 Favored 'General case' 0 N--CA 1.498 1.939 0 C-N-CA 127.39 2.276 . . . . 0.0 114.322 166.918 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.62 -37.3 67.98 Favored 'General case' 0 CA--C 1.563 1.465 0 N-CA-C 115.99 1.848 . . . . 0.0 115.99 167.323 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.277 65.5 m170 -67.28 -46.69 72.88 Favored 'General case' 0 CA--C 1.569 1.692 0 C-N-CA 124.105 0.962 . . . . 0.0 111.397 179.597 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.88 -51.44 69.07 Favored 'General case' 0 CA--C 1.579 2.094 0 N-CA-C 115.445 1.646 . . . . 0.0 115.445 164.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 8.0 tmtt? -55.29 -43.45 74.8 Favored 'General case' 0 N--CA 1.508 2.465 0 N-CA-C 115.786 1.773 . . . . 0.0 115.786 173.135 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.53 -67.91 0.37 Allowed 'General case' 0 CA--C 1.572 1.804 0 C-N-CA 123.787 0.835 . . . . 0.0 111.117 167.371 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -34.78 -28.65 0.01 OUTLIER 'General case' 0 N--CA 1.511 2.587 0 N-CA-C 119.926 3.306 . . . . 0.0 119.926 168.272 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tm-20 -73.81 -72.06 0.29 Allowed 'General case' 0 CA--C 1.592 2.564 0 C-N-CA 126.042 1.737 . . . . 0.0 111.537 164.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -96.42 -47.02 6.14 Favored 'General case' 0 CA--C 1.585 2.311 0 N-CA-C 117.721 2.489 . . . . 0.0 117.721 176.363 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -75.83 -119.71 0.13 Allowed Glycine 0 N--CA 1.495 2.586 0 N-CA-C 116.467 1.347 . . . . 0.0 116.467 167.821 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 21.5 p -157.06 154.64 29.83 Favored 'General case' 0 CA--C 1.572 1.825 0 CA-C-O 122.728 1.251 . . . . 0.0 112.763 167.202 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.318 -0.792 0 O-C-N 116.554 -3.841 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 1.294 ' CB ' ' O4 ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.053 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 19.6 t -92.5 -1.72 56.76 Favored 'General case' 0 N--CA 1.511 2.577 0 N-CA-C 116.826 2.158 . . . . 0.0 116.826 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -169.14 85.71 0.09 OUTLIER Glycine 0 CA--C 1.541 1.661 0 CA-C-N 121.678 2.035 . . . . 0.0 112.517 -169.395 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -70.56 -31.85 69.05 Favored 'General case' 0 CA--C 1.571 1.757 0 N-CA-C 116.679 2.103 . . . . 0.0 116.679 169.627 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 47.9 tp10 -62.69 -46.08 89.81 Favored 'General case' 0 N--CA 1.503 2.222 0 O-C-N 121.266 -0.896 . . . . 0.0 112.934 166.485 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.02 -48.46 75.91 Favored 'General case' 0 N--CA 1.491 1.612 0 CA-C-O 116.933 -1.508 . . . . 0.0 112.551 165.797 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.1 -40.56 73.87 Favored 'General case' 0 CA--C 1.571 1.752 0 N-CA-C 116.916 2.191 . . . . 0.0 116.916 169.344 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 32.2 ttpt -57.42 -46.9 83.02 Favored 'General case' 0 N--CA 1.503 2.21 0 CA-C-N 119.84 1.2 . . . . 0.0 113.454 168.935 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.19 -41.65 89.01 Favored 'General case' 0 CA--C 1.569 1.696 0 N-CA-C 115.735 1.754 . . . . 0.0 115.735 166.501 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 29.5 m170 -55.49 -59.25 5.08 Favored 'General case' 0 N--CA 1.498 1.944 0 CA-C-O 116.504 -1.712 . . . . 0.0 113.031 169.896 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -45.9 -51.66 12.81 Favored 'General case' 0 CA--C 1.574 1.875 0 CA-C-N 122.286 2.312 . . . . 0.0 116.675 165.792 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -60.49 -44.61 95.77 Favored 'General case' 0 N--CA 1.5 2.059 0 N-CA-C 115.072 1.508 . . . . 0.0 115.072 177.766 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.0 -77.44 0.04 OUTLIER 'General case' 0 CA--C 1.564 1.499 0 CA-C-O 116.668 -1.634 . . . . 0.0 110.733 167.105 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -22.3 -38.92 0.0 OUTLIER 'General case' 0 N--CA 1.512 2.672 0 N-CA-C 120.4 3.482 . . . . 0.0 120.4 167.556 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.6 tm-20 -77.1 -86.7 0.05 Allowed 'General case' 0 CA--C 1.592 2.569 0 C-N-CA 125.076 1.35 . . . . 0.0 110.458 165.113 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . 2.444 . . -65.15 -48.27 74.12 Favored 'General case' 0 N--CA 1.523 3.224 0 C-N-CA 128.324 2.65 . . . . 0.0 113.106 -173.84 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -82.61 -129.38 1.31 Allowed Glycine 0 N--CA 1.489 2.196 0 CA-C-N 112.779 -2.01 . . . . 0.0 115.346 169.437 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -167.56 105.31 0.52 Allowed 'General case' 0 CA--C 1.549 0.932 0 CA-C-O 123.566 1.65 . . . . 0.0 107.332 167.487 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' NH2 . . . . . 0.547 ' N ' ' O1 ' ' A' ' 20' ' ' PC3 . . . . . . . . 0 C--N 1.316 -0.87 0 CA-C-N 113.609 -1.632 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.259 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 56.0 m -86.15 -13.5 46.89 Favored 'General case' 0 N--CA 1.505 2.316 0 O-C-N 116.589 -3.82 . . . . 0.0 116.36 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -76.93 -33.35 46.2 Favored Glycine 0 N--CA 1.499 2.846 0 CA-C-N 122.086 2.221 . . . . 0.0 118.596 177.378 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -73.86 -39.04 64.25 Favored 'General case' 0 CA--C 1.569 1.698 0 CA-C-N 120.143 1.971 . . . . 0.0 115.925 169.273 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 45.2 mm-40 -61.92 -40.69 96.35 Favored 'General case' 0 N--CA 1.492 1.673 0 CA-C-N 119.672 1.124 . . . . 0.0 113.329 167.529 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.79 -51.72 67.85 Favored 'General case' 0 N--CA 1.485 1.296 0 CA-C-O 116.96 -1.495 . . . . 0.0 111.758 163.769 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.25 -48.0 79.97 Favored 'General case' 0 CA--C 1.586 2.346 0 CA-C-N 121.097 1.772 . . . . 0.0 114.677 -175.053 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 1.7 tmmm? -55.57 -50.15 70.83 Favored 'General case' 0 CA--C 1.572 1.797 0 C-N-CA 126.039 1.736 . . . . 0.0 114.336 168.39 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.33 -35.19 69.58 Favored 'General case' 0 CA--C 1.571 1.785 0 N-CA-C 116.186 1.921 . . . . 0.0 116.186 166.786 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . . 56.1 m170 -68.25 -52.17 36.99 Favored 'General case' 0 CA--C 1.566 1.574 0 C-N-CA 124.867 1.267 . . . . 0.0 110.521 -178.332 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.81 -50.1 64.32 Favored 'General case' 0 CA--C 1.572 1.808 0 N-CA-C 115.426 1.639 . . . . 0.0 115.426 164.658 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 42.1 tptt -61.74 -39.36 91.31 Favored 'General case' 0 N--CA 1.5 2.065 0 N-CA-C 115.911 1.819 . . . . 0.0 115.911 177.328 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.7 -70.09 0.19 Allowed 'General case' 0 CA--C 1.568 1.666 0 C-N-CA 123.757 0.823 . . . . 0.0 111.028 166.277 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -31.88 -32.49 0.01 OUTLIER 'General case' 0 CA--C 1.589 2.476 0 N-CA-C 120.184 3.402 . . . . 0.0 120.184 168.454 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -76.42 -72.08 0.35 Allowed 'General case' 0 CA--C 1.593 2.627 0 C-N-CA 125.08 1.352 . . . . 0.0 112.551 165.734 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -91.21 -45.71 8.48 Favored 'General case' 0 N--CA 1.504 2.227 0 N-CA-C 117.517 2.414 . . . . 0.0 117.517 178.46 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -74.25 -126.2 0.14 Allowed Glycine 0 N--CA 1.495 2.621 0 C-N-CA 124.602 1.096 . . . . 0.0 113.381 166.473 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 2.2 p -158.61 -50.06 0.06 Allowed 'General case' 0 CA--C 1.568 1.669 0 N-CA-C 114.041 1.126 . . . . 0.0 114.041 165.653 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.634 1 O-C-N 115.625 -4.422 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' PC3 . . . . . 0.831 ' C6C' ' O4 ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.495 1.805 0 N-CA-C 115.195 1.554 . . . . 0.0 115.195 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 33.4 mt-10 -60.83 -45.13 95.67 Favored 'General case' 0 CA--C 1.582 2.194 0 O-C-N 120.722 -1.236 . . . . 0.0 112.309 165.081 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.21 -48.68 70.77 Favored 'General case' 0 N--CA 1.492 1.663 0 CA-C-O 117.343 -1.313 . . . . 0.0 113.299 166.539 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.11 -42.11 80.22 Favored 'General case' 0 CA--C 1.567 1.62 0 N-CA-C 116.061 1.875 . . . . 0.0 116.061 168.91 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 19.0 tptm -58.74 -42.7 89.44 Favored 'General case' 0 N--CA 1.495 1.794 0 N-CA-C 114.242 1.201 . . . . 0.0 114.242 169.188 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.1 -44.6 97.11 Favored 'General case' 0 CA--C 1.569 1.702 0 N-CA-C 114.772 1.397 . . . . 0.0 114.772 166.165 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 27.2 m170 -53.4 -58.34 7.44 Favored 'General case' 0 CA--C 1.576 1.946 0 CA-C-O 116.826 -1.559 . . . . 0.0 113.856 170.158 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.88 -49.41 59.35 Favored 'General case' 0 CA--C 1.571 1.752 0 N-CA-C 116.897 2.184 . . . . 0.0 116.897 165.672 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.505 2.284 0 N-CA-C 115.892 1.812 . . . . 0.0 115.892 176.339 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.569 1.686 0 N-CA-C 114.894 1.442 . . . . 0.0 114.894 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 53.6 mm-40 -61.79 -43.01 99.7 Favored 'General case' 0 CA--C 1.577 2.008 0 CA-C-N 119.779 1.172 . . . . 0.0 113.014 165.327 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.97 -48.15 73.63 Favored 'General case' 0 N--CA 1.494 1.725 0 CA-C-O 117.118 -1.42 . . . . 0.0 112.671 166.57 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.07 -44.94 79.4 Favored 'General case' 0 CA--C 1.577 2.018 0 N-CA-C 117.354 2.353 . . . . 0.0 117.354 169.069 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 77.9 tttt -55.95 -44.54 78.53 Favored 'General case' 0 N--CA 1.502 2.139 0 N-CA-C 113.965 1.098 . . . . 0.0 113.965 168.784 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.59 -40.78 96.02 Favored 'General case' 0 CA--C 1.571 1.787 0 N-CA-C 116.798 2.148 . . . . 0.0 116.798 166.324 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 32.7 m170 -56.9 -57.61 11.74 Favored 'General case' 0 CA--C 1.57 1.719 0 CA-C-O 116.018 -1.944 . . . . 0.0 112.251 169.742 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -47.69 -50.51 24.74 Favored 'General case' 0 CA--C 1.575 1.912 0 CA-C-N 122.084 2.22 . . . . 0.0 116.235 165.412 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 12.0 ttmm . . . . . 0 N--CA 1.504 2.255 0 N-CA-C 115.894 1.813 . . . . 0.0 115.894 172.04 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.488 1.447 0 N-CA-C 117.158 2.281 . . . . 0.0 117.158 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 21.0 mm-40 -65.2 -37.22 86.62 Favored 'General case' 0 CA--C 1.58 2.101 0 CA-C-N 121.345 1.884 . . . . 0.0 113.163 166.888 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.5 -52.49 65.19 Favored 'General case' 0 N--CA 1.494 1.764 0 CA-C-O 117.243 -1.361 . . . . 0.0 112.11 165.348 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -41.78 73.89 Favored 'General case' 0 CA--C 1.573 1.851 0 N-CA-C 116.497 2.036 . . . . 0.0 116.497 169.313 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 22.8 tptm -57.08 -44.74 83.43 Favored 'General case' 0 N--CA 1.492 1.668 0 N-CA-C 114.037 1.125 . . . . 0.0 114.037 168.879 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.29 -42.01 97.94 Favored 'General case' 0 CA--C 1.57 1.749 0 N-CA-C 114.802 1.408 . . . . 0.0 114.802 166.28 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.277 27.7 m170 -58.11 -49.65 76.2 Favored 'General case' 0 CA--C 1.586 2.329 0 N-CA-C 115.19 1.552 . . . . 0.0 115.19 170.194 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.73 -49.39 77.77 Favored 'General case' 0 CA--C 1.572 1.795 0 N-CA-C 115.68 1.733 . . . . 0.0 115.68 165.098 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.507 2.382 0 N-CA-C 115.04 1.496 . . . . 0.0 115.04 170.906 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.488 1.447 0 N-CA-C 117.158 2.281 . . . . 0.0 117.158 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 21.0 mm-40 -65.2 -37.22 86.62 Favored 'General case' 0 CA--C 1.58 2.101 0 CA-C-N 121.345 1.884 . . . . 0.0 113.163 166.888 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.5 -52.49 65.19 Favored 'General case' 0 N--CA 1.494 1.764 0 CA-C-O 117.243 -1.361 . . . . 0.0 112.11 165.348 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -41.78 73.89 Favored 'General case' 0 CA--C 1.573 1.851 0 N-CA-C 116.497 2.036 . . . . 0.0 116.497 169.313 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 22.8 tptm -57.08 -44.74 83.43 Favored 'General case' 0 N--CA 1.492 1.668 0 N-CA-C 114.037 1.125 . . . . 0.0 114.037 168.879 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.29 -42.01 97.94 Favored 'General case' 0 CA--C 1.57 1.749 0 N-CA-C 114.802 1.408 . . . . 0.0 114.802 166.28 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.277 27.7 m170 -58.11 -49.65 76.2 Favored 'General case' 0 CA--C 1.586 2.329 0 N-CA-C 115.19 1.552 . . . . 0.0 115.19 170.194 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.73 -49.39 77.77 Favored 'General case' 0 CA--C 1.572 1.795 0 N-CA-C 115.68 1.733 . . . . 0.0 115.68 165.098 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.507 2.382 0 N-CA-C 115.04 1.496 . . . . 0.0 115.04 170.906 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.494 1.758 0 N-CA-C 116.142 1.905 . . . . 0.0 116.142 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 26.4 mm-40 -62.22 -45.4 93.53 Favored 'General case' 0 CA--C 1.58 2.107 0 O-C-N 121.275 -0.891 . . . . 0.0 113.132 165.398 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.27 -47.81 74.95 Favored 'General case' 0 N--CA 1.494 1.766 0 CA-C-O 116.969 -1.491 . . . . 0.0 113.075 166.456 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.36 -41.41 76.12 Favored 'General case' 0 CA--C 1.574 1.896 0 N-CA-C 116.749 2.129 . . . . 0.0 116.749 169.069 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.4 tttm -57.0 -46.72 82.09 Favored 'General case' 0 N--CA 1.5 2.058 0 CA-C-N 119.277 0.944 . . . . 0.0 113.519 168.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.2 -42.11 94.43 Favored 'General case' 0 CA--C 1.573 1.85 0 N-CA-C 115.174 1.546 . . . . 0.0 115.174 166.06 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 31.7 m170 -54.96 -50.24 69.39 Favored 'General case' 0 CA--C 1.575 1.929 0 CA-C-O 116.884 -1.531 . . . . 0.0 114.841 169.45 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.81 -54.07 43.58 Favored 'General case' 0 CA--C 1.574 1.898 0 CA-C-N 121.537 1.971 . . . . 0.0 115.924 165.237 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.6 tmpt? . . . . . 0 N--CA 1.51 2.545 0 N-CA-C 115.796 1.776 . . . . 0.0 115.796 173.557 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 1.713 0 N-CA-C 117.085 2.254 . . . . 0.0 117.085 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -62.77 -44.12 97.03 Favored 'General case' 0 CA--C 1.573 1.837 0 O-C-N 120.537 -1.352 . . . . 0.0 113.04 166.304 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.25 -51.16 67.52 Favored 'General case' 0 N--CA 1.489 1.479 0 CA-C-O 116.377 -1.773 . . . . 0.0 112.231 166.28 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -54.41 -42.84 70.94 Favored 'General case' 0 CA--C 1.575 1.921 0 N-CA-C 117.123 2.268 . . . . 0.0 117.123 169.441 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 16.8 ttmm -56.93 -48.27 78.67 Favored 'General case' 0 N--CA 1.5 2.058 0 CA-C-N 119.789 1.177 . . . . 0.0 114.167 169.639 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.38 -38.28 83.42 Favored 'General case' 0 CA--C 1.574 1.874 0 N-CA-C 115.758 1.762 . . . . 0.0 115.758 167.034 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.301 42.7 m170 -59.96 -53.45 57.69 Favored 'General case' 0 N--CA 1.497 1.892 0 CA-C-O 117.056 -1.45 . . . . 0.0 113.863 169.783 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.89 -49.84 58.46 Favored 'General case' 0 CA--C 1.577 1.995 0 CA-C-N 121.831 2.105 . . . . 0.0 116.224 164.667 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.501 2.106 0 N-CA-C 115.177 1.547 . . . . 0.0 115.177 174.358 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 1.581 0 N-CA-C 116.786 2.143 . . . . 0.0 116.786 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -60.46 -42.82 96.98 Favored 'General case' 0 CA--C 1.58 2.105 0 CA-C-N 119.993 1.27 . . . . 0.0 113.151 166.553 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.3 -47.82 77.9 Favored 'General case' 0 N--CA 1.491 1.595 0 CA-C-O 117.504 -1.236 . . . . 0.0 113.395 165.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.68 -42.04 82.79 Favored 'General case' 0 CA--C 1.571 1.764 0 N-CA-C 116.496 2.036 . . . . 0.0 116.496 169.454 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 23.6 ttpt -54.52 -47.82 72.68 Favored 'General case' 0 N--CA 1.504 2.235 0 CA-C-N 119.895 1.225 . . . . 0.0 113.602 168.477 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.64 -47.71 81.49 Favored 'General case' 0 CA--C 1.573 1.853 0 N-CA-C 114.77 1.396 . . . . 0.0 114.77 167.029 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.256 29.3 m170 -52.09 -53.62 40.16 Favored 'General case' 0 CA--C 1.574 1.891 0 N-CA-C 115.251 1.574 . . . . 0.0 115.251 170.298 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.11 -50.14 62.26 Favored 'General case' 0 CA--C 1.573 1.831 0 CA-C-N 121.471 1.941 . . . . 0.0 115.842 164.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.8 tptm . . . . . 0 N--CA 1.497 1.916 0 N-CA-C 116.131 1.9 . . . . 0.0 116.131 175.773 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 1.679 0 N-CA-C 114.659 1.355 . . . . 0.0 114.659 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 55.6 mm-40 -62.95 -40.97 99.3 Favored 'General case' 0 CA--C 1.582 2.194 0 CA-C-N 119.604 1.093 . . . . 0.0 112.904 165.012 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.66 -50.67 71.4 Favored 'General case' 0 N--CA 1.495 1.805 0 CA-C-O 116.922 -1.513 . . . . 0.0 112.855 166.385 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.19 -42.34 76.98 Favored 'General case' 0 CA--C 1.576 1.955 0 N-CA-C 116.654 2.094 . . . . 0.0 116.654 169.401 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 26.9 tttm -57.9 -45.72 86.01 Favored 'General case' 0 N--CA 1.495 1.812 0 N-CA-C 113.28 0.844 . . . . 0.0 113.28 169.297 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.31 -42.5 95.68 Favored 'General case' 0 CA--C 1.572 1.789 0 N-CA-C 115.068 1.507 . . . . 0.0 115.068 165.849 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.257 30.1 m170 -54.12 -54.9 33.19 Favored 'General case' 0 CA--C 1.583 2.212 0 N-CA-C 114.671 1.36 . . . . 0.0 114.671 170.161 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.04 -48.66 67.44 Favored 'General case' 0 CA--C 1.576 1.943 0 N-CA-C 116.646 2.091 . . . . 0.0 116.646 165.152 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.504 2.251 0 N-CA-C 114.403 1.26 . . . . 0.0 114.403 175.463 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 1.685 0 N-CA-C 115.047 1.499 . . . . 0.0 115.047 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -63.82 -42.16 97.72 Favored 'General case' 0 CA--C 1.581 2.137 0 O-C-N 120.99 -1.069 . . . . 0.0 112.942 165.752 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.75 -48.25 72.84 Favored 'General case' 0 N--CA 1.495 1.815 0 CA-C-O 117.253 -1.356 . . . . 0.0 112.853 165.83 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.12 -41.7 84.19 Favored 'General case' 0 CA--C 1.576 1.97 0 N-CA-C 116.019 1.859 . . . . 0.0 116.019 168.904 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 5.6 tmtm? -57.22 -43.82 83.18 Favored 'General case' 0 CA--C 1.58 2.104 0 N-CA-C 113.508 0.929 . . . . 0.0 113.508 169.134 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.9 -43.46 98.79 Favored 'General case' 0 CA--C 1.57 1.716 0 N-CA-C 115.021 1.489 . . . . 0.0 115.021 165.806 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 30.3 m170 -53.63 -56.18 19.42 Favored 'General case' 0 CA--C 1.57 1.712 0 CA-C-O 116.016 -1.945 . . . . 0.0 113.605 169.588 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.34 -52.22 38.79 Favored 'General case' 0 CA--C 1.575 1.91 0 CA-C-N 122.261 2.301 . . . . 0.0 116.555 165.418 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 tmmt? . . . . . 0 N--CA 1.507 2.378 0 N-CA-C 115.795 1.776 . . . . 0.0 115.795 174.534 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.495 1.811 0 N-CA-C 114.851 1.426 . . . . 0.0 114.851 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 36.3 tp10 -61.7 -38.29 87.3 Favored 'General case' 0 N--CA 1.506 2.329 0 O-C-N 120.405 -1.435 . . . . 0.0 112.494 165.467 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.23 -49.07 78.36 Favored 'General case' 0 N--CA 1.492 1.654 0 CA-C-O 116.963 -1.494 . . . . 0.0 112.752 165.448 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.51 -41.75 77.24 Favored 'General case' 0 CA--C 1.574 1.904 0 N-CA-C 116.371 1.989 . . . . 0.0 116.371 169.056 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 74.7 tttt -55.53 -46.78 77.03 Favored 'General case' 0 N--CA 1.504 2.249 0 N-CA-C 113.72 1.008 . . . . 0.0 113.72 168.584 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.64 -42.44 96.93 Favored 'General case' 0 CA--C 1.577 1.985 0 N-CA-C 115.067 1.506 . . . . 0.0 115.067 166.419 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.263 30.3 m170 -55.41 -47.5 75.82 Favored 'General case' 0 CA--C 1.579 2.082 0 N-CA-C 115.26 1.578 . . . . 0.0 115.26 169.88 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.94 -50.05 73.79 Favored 'General case' 0 CA--C 1.575 1.934 0 CA-C-N 120.79 1.632 . . . . 0.0 115.112 164.345 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.507 2.381 0 N-CA-C 115.636 1.717 . . . . 0.0 115.636 171.435 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 1.562 0 N-CA-C 116.992 2.219 . . . . 0.0 116.992 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 39.2 mt-10 -59.73 -44.36 93.81 Favored 'General case' 0 CA--C 1.581 2.145 0 CA-C-N 120.706 1.594 . . . . 0.0 112.655 165.925 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.87 -49.16 69.12 Favored 'General case' 0 N--CA 1.492 1.653 0 N-CA-C 113.697 0.999 . . . . 0.0 113.697 166.065 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.55 -42.4 87.79 Favored 'General case' 0 CA--C 1.568 1.662 0 N-CA-C 115.849 1.796 . . . . 0.0 115.849 168.88 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.35 -32.7 72.6 Favored 'General case' 0 CA--C 1.575 1.94 0 CA-C-N 120.322 1.419 . . . . 0.0 114.169 168.888 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.2 -46.34 77.62 Favored 'General case' 0 CA--C 1.581 2.17 0 CA-C-N 120.237 1.38 . . . . 0.0 114.473 165.75 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.268 27.5 m170 -54.76 -55.4 30.46 Favored 'General case' 0 N--CA 1.503 2.194 0 C-N-CA 124.347 1.059 . . . . 0.0 112.981 169.617 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.37 -53.64 42.17 Favored 'General case' 0 CA--C 1.563 1.446 0 CA-C-O 116.173 -1.87 . . . . 0.0 114.101 164.176 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.519 2.976 0 CA-C-N 121.851 2.114 . . . . 0.0 116.371 171.912 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.489 1.489 0 N-CA-C 117.035 2.235 . . . . 0.0 117.035 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 74.3 mm-40 -61.42 -42.71 99.16 Favored 'General case' 0 CA--C 1.581 2.146 0 CA-C-N 120.753 1.615 . . . . 0.0 112.774 166.554 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.89 -48.05 76.3 Favored 'General case' 0 N--CA 1.491 1.608 0 CA-C-O 116.646 -1.645 . . . . 0.0 113.326 165.673 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.59 -41.16 76.51 Favored 'General case' 0 CA--C 1.572 1.817 0 N-CA-C 116.41 2.004 . . . . 0.0 116.41 169.251 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 34.0 ttmt -56.59 -46.92 80.55 Favored 'General case' 0 N--CA 1.501 2.099 0 CA-C-N 119.949 1.249 . . . . 0.0 113.695 169.128 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.71 -39.85 92.95 Favored 'General case' 0 CA--C 1.572 1.816 0 N-CA-C 115.353 1.612 . . . . 0.0 115.353 166.63 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.257 36.3 m170 -57.49 -55.0 40.53 Favored 'General case' 0 N--CA 1.495 1.812 0 CA-C-O 116.316 -1.802 . . . . 0.0 113.75 169.541 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.27 -51.04 48.19 Favored 'General case' 0 CA--C 1.574 1.868 0 CA-C-N 122.212 2.278 . . . . 0.0 116.102 164.933 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 29.9 tptt . . . . . 0 N--CA 1.499 2.02 0 N-CA-C 116.061 1.874 . . . . 0.0 116.061 178.116 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 1.541 0 N-CA-C 117.36 2.356 . . . . 0.0 117.36 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 33.8 mm-40 -59.04 -44.8 91.83 Favored 'General case' 0 CA--C 1.578 2.047 0 CA-C-N 120.357 1.435 . . . . 0.0 113.928 167.144 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.07 -48.54 79.81 Favored 'General case' 0 N--CA 1.489 1.496 0 N-CA-C 113.74 1.015 . . . . 0.0 113.74 167.316 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.0 -40.7 73.75 Favored 'General case' 0 CA--C 1.571 1.774 0 N-CA-C 116.198 1.925 . . . . 0.0 116.198 168.57 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.37 -47.18 76.17 Favored 'General case' 0 N--CA 1.501 2.089 0 CA-C-N 120.022 1.283 . . . . 0.0 114.267 168.901 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.36 -46.26 90.59 Favored 'General case' 0 CA--C 1.575 1.908 0 N-CA-C 115.83 1.789 . . . . 0.0 115.83 167.249 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.259 32.4 m170 -55.58 -52.64 63.07 Favored 'General case' 0 CA--C 1.578 2.019 0 N-CA-C 114.673 1.36 . . . . 0.0 114.673 171.289 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.51 -50.08 66.17 Favored 'General case' 0 CA--C 1.564 1.49 0 N-CA-C 115.544 1.683 . . . . 0.0 115.544 164.903 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.2 tptp . . . . . 0 N--CA 1.507 2.417 0 N-CA-C 115.472 1.656 . . . . 0.0 115.472 175.855 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.571 1.757 0 N-CA-C 116.679 2.103 . . . . 0.0 116.679 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 47.9 tp10 -62.69 -46.08 89.81 Favored 'General case' 0 N--CA 1.503 2.222 0 O-C-N 121.266 -0.896 . . . . 0.0 112.934 166.485 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.02 -48.46 75.91 Favored 'General case' 0 N--CA 1.491 1.612 0 CA-C-O 116.933 -1.508 . . . . 0.0 112.551 165.797 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.1 -40.56 73.87 Favored 'General case' 0 CA--C 1.571 1.752 0 N-CA-C 116.916 2.191 . . . . 0.0 116.916 169.344 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 32.2 ttpt -57.42 -46.9 83.02 Favored 'General case' 0 N--CA 1.503 2.21 0 CA-C-N 119.84 1.2 . . . . 0.0 113.454 168.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.19 -41.65 89.01 Favored 'General case' 0 CA--C 1.569 1.696 0 N-CA-C 115.735 1.754 . . . . 0.0 115.735 166.501 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 29.5 m170 -55.49 -59.25 5.08 Favored 'General case' 0 N--CA 1.498 1.944 0 CA-C-O 116.504 -1.712 . . . . 0.0 113.031 169.896 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -45.9 -51.66 12.81 Favored 'General case' 0 CA--C 1.574 1.875 0 CA-C-N 122.286 2.312 . . . . 0.0 116.675 165.792 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.5 2.059 0 N-CA-C 115.072 1.508 . . . . 0.0 115.072 177.766 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.22 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 51.1 t -88.59 -10.01 50.23 Favored 'General case' 0 N--CA 1.51 2.569 0 O-C-N 117.448 -3.283 . . . . 0.0 117.587 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -168.82 73.83 0.13 Allowed Glycine 0 N--CA 1.481 1.683 0 CA-C-N 122.629 2.468 . . . . 0.0 116.991 -168.465 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -77.53 -38.84 47.87 Favored 'General case' 0 N--CA 1.495 1.805 0 N-CA-C 115.195 1.554 . . . . 0.0 115.195 168.816 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 33.4 mt-10 -60.83 -45.13 95.67 Favored 'General case' 0 CA--C 1.582 2.194 0 O-C-N 120.722 -1.236 . . . . 0.0 112.309 165.081 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.21 -48.68 70.77 Favored 'General case' 0 N--CA 1.492 1.663 0 CA-C-O 117.343 -1.313 . . . . 0.0 113.299 166.539 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.11 -42.11 80.22 Favored 'General case' 0 CA--C 1.567 1.62 0 N-CA-C 116.061 1.875 . . . . 0.0 116.061 168.91 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 19.0 tptm -58.74 -42.7 89.44 Favored 'General case' 0 N--CA 1.495 1.794 0 N-CA-C 114.242 1.201 . . . . 0.0 114.242 169.188 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.1 -44.6 97.11 Favored 'General case' 0 CA--C 1.569 1.702 0 N-CA-C 114.772 1.397 . . . . 0.0 114.772 166.165 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 27.2 m170 -53.4 -58.34 7.44 Favored 'General case' 0 CA--C 1.576 1.946 0 CA-C-O 116.826 -1.559 . . . . 0.0 113.856 170.158 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.88 -49.41 59.35 Favored 'General case' 0 CA--C 1.571 1.752 0 N-CA-C 116.897 2.184 . . . . 0.0 116.897 165.672 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -57.42 -43.57 83.9 Favored 'General case' 0 N--CA 1.505 2.284 0 N-CA-C 115.892 1.812 . . . . 0.0 115.892 176.339 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.29 -73.09 0.12 Allowed 'General case' 0 CA--C 1.568 1.657 0 CA-C-O 117.911 -1.042 . . . . 0.0 110.943 167.595 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -31.94 -30.44 0.01 OUTLIER 'General case' 0 N--CA 1.51 2.568 0 N-CA-C 120.84 3.644 . . . . 0.0 120.84 169.29 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -74.21 -70.77 0.37 Allowed 'General case' 0 CA--C 1.59 2.493 0 C-N-CA 125.523 1.529 . . . . 0.0 111.853 165.712 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -96.32 -47.5 5.98 Favored 'General case' 0 CA--C 1.584 2.284 0 N-CA-C 117.713 2.486 . . . . 0.0 117.713 176.77 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -75.6 -124.59 0.17 Allowed Glycine 0 N--CA 1.495 2.576 0 C-N-CA 124.781 1.181 . . . . 0.0 115.111 167.203 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -164.34 -60.06 0.04 OUTLIER 'General case' 0 N--CA 1.478 0.937 0 CA-C-O 124.254 1.978 . . . . 0.0 107.195 166.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . 0.788 ' N ' ' SG ' ' B' ' 17' ' ' CYS . . . . . . . . 0 C--N 1.316 -0.862 0 CA-C-N 112.605 -2.088 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.12 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 47.8 t -66.21 -18.21 65.21 Favored 'General case' 0 N--CA 1.515 2.811 0 N-CA-C 117.181 2.289 . . . . 0.0 117.181 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -82.25 -47.09 6.25 Favored Glycine 0 N--CA 1.494 2.562 0 CA-C-N 121.178 1.808 . . . . 0.0 116.592 169.185 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -74.77 -38.09 62.25 Favored 'General case' 0 CA--C 1.565 1.538 0 N-CA-C 117.628 2.455 . . . . 0.0 117.628 174.238 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 8.7 tp10 -62.3 -41.39 98.48 Favored 'General case' 0 N--CA 1.501 2.081 0 CA-C-N 120.64 1.564 . . . . 0.0 113.676 168.406 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.97 -48.81 77.51 Favored 'General case' 0 N--CA 1.495 1.793 0 O-C-N 120.87 -1.144 . . . . 0.0 112.432 164.09 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.44 -47.93 82.36 Favored 'General case' 0 CA--C 1.583 2.227 0 N-CA-C 114.366 1.247 . . . . 0.0 114.366 -178.08 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 10.0 ttmm -53.59 -48.76 68.94 Favored 'General case' 0 N--CA 1.493 1.704 0 C-N-CA 125.488 1.515 . . . . 0.0 114.438 168.531 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.01 -38.27 72.87 Favored 'General case' 0 CA--C 1.574 1.881 0 N-CA-C 116.635 2.087 . . . . 0.0 116.635 167.442 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.295 68.0 m170 -68.21 -50.4 54.39 Favored 'General case' 0 CA--C 1.572 1.809 0 C-N-CA 124.326 1.05 . . . . 0.0 111.176 -179.145 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.38 -48.2 74.66 Favored 'General case' 0 CA--C 1.571 1.776 0 N-CA-C 114.313 1.227 . . . . 0.0 114.313 164.016 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 10.3 tptm -47.24 -50.16 21.78 Favored 'General case' 0 N--CA 1.505 2.318 0 N-CA-C 115.798 1.777 . . . . 0.0 115.798 173.208 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.35 -71.89 0.08 Allowed 'General case' 0 CA--C 1.572 1.794 0 CA-C-N 115.44 -0.8 . . . . 0.0 112.57 167.894 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -45.72 -9.59 0.01 OUTLIER 'General case' 0 CA--C 1.586 2.336 0 N-CA-C 120.498 3.518 . . . . 0.0 120.498 168.228 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -83.59 -65.45 1.01 Allowed 'General case' 0 N--CA 1.5 2.035 0 C-N-CA 125.282 1.433 . . . . 0.0 109.416 169.9 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 0.25 . . -91.53 56.07 2.93 Favored 'General case' 0 CA--C 1.572 1.816 0 O-C-N 121.693 -0.629 . . . . 0.0 111.044 167.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -10.93 76.58 0.0 OUTLIER Glycine 0 N--CA 1.516 3.98 1 CA-C-O 128.161 4.201 . . . . 0.0 119.92 -163.713 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . 0.788 ' SG ' ' N ' ' A' ' 18' ' ' NH2 0.251 16.2 t 58.0 -63.85 0.03 OUTLIER 'General case' 0 CA--C 1.57 1.722 1 CA-C-N 103.842 -6.179 . . . . 0.0 116.197 -167.29 . . . . . . . . 4 3 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.752 0 O-C-N 117.045 -3.534 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 1.056 H191 ' HB ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.209 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 60.4 m -91.47 -8.94 46.29 Favored 'General case' 0 N--CA 1.508 2.45 0 O-C-N 117.026 -3.546 . . . . 0.0 116.935 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -177.18 97.65 0.11 Allowed Glycine 0 CA--C 1.545 1.946 0 CA-C-N 122.436 2.38 . . . . 0.0 114.068 -168.424 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -72.4 -32.65 66.55 Favored 'General case' 0 CA--C 1.569 1.686 0 N-CA-C 114.894 1.442 . . . . 0.0 114.894 168.249 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 53.6 mm-40 -61.79 -43.01 99.7 Favored 'General case' 0 CA--C 1.577 2.008 0 CA-C-N 119.779 1.172 . . . . 0.0 113.014 165.327 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.97 -48.15 73.63 Favored 'General case' 0 N--CA 1.494 1.725 0 CA-C-O 117.118 -1.42 . . . . 0.0 112.671 166.57 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.07 -44.94 79.4 Favored 'General case' 0 CA--C 1.577 2.018 0 N-CA-C 117.354 2.353 . . . . 0.0 117.354 169.069 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 77.9 tttt -55.95 -44.54 78.53 Favored 'General case' 0 N--CA 1.502 2.139 0 N-CA-C 113.965 1.098 . . . . 0.0 113.965 168.784 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.487 ' HB1' ' C21' ' A' ' 20' ' ' PC3 . . . -61.59 -40.78 96.02 Favored 'General case' 0 CA--C 1.571 1.787 0 N-CA-C 116.798 2.148 . . . . 0.0 116.798 166.324 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 32.7 m170 -56.9 -57.61 11.74 Favored 'General case' 0 CA--C 1.57 1.719 0 CA-C-O 116.018 -1.944 . . . . 0.0 112.251 169.742 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -47.69 -50.51 24.74 Favored 'General case' 0 CA--C 1.575 1.912 0 CA-C-N 122.084 2.22 . . . . 0.0 116.235 165.412 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 12.0 ttmm -49.43 -54.42 17.63 Favored 'General case' 0 N--CA 1.504 2.255 0 N-CA-C 115.894 1.813 . . . . 0.0 115.894 172.04 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.81 -79.42 0.03 OUTLIER 'General case' 0 CA--C 1.568 1.652 0 CA-C-O 117.719 -1.134 . . . . 0.0 112.345 168.556 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -22.29 -39.07 0.0 OUTLIER 'General case' 0 N--CA 1.508 2.471 1 N-CA-C 122.033 4.086 . . . . 0.0 122.033 168.846 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -80.62 -70.4 0.53 Allowed 'General case' 0 CA--C 1.589 2.45 0 C-N-CA 125.234 1.414 . . . . 0.0 113.15 168.499 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -81.15 -48.06 12.63 Favored 'General case' 0 N--CA 1.505 2.322 0 N-CA-C 116.89 2.181 . . . . 0.0 116.89 176.823 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -70.36 -122.82 0.04 OUTLIER Glycine 0 CA--C 1.552 2.385 0 C-N-CA 125.003 1.287 . . . . 0.0 113.975 165.802 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . 2.682 56.6 m 64.34 -152.32 0.3 Allowed 'General case' 0 CA--C 1.554 1.1 0 N-CA-C 118.108 2.633 . . . . 0.0 118.108 167.853 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.316 -0.853 0 CA-C-N 112.411 -2.177 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.04 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 28.0 p -99.18 -38.07 9.05 Favored 'General case' 0 CA--C 1.58 2.115 0 N-CA-C 117.822 2.527 . . . . 0.0 117.822 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 97.86 -44.76 1.78 Allowed Glycine 0 N--CA 1.489 2.184 0 CA-C-N 122.241 2.291 . . . . 0.0 117.294 169.599 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -88.91 -47.38 8.2 Favored 'General case' 0 N--CA 1.487 1.388 0 N-CA-C 117.078 2.251 . . . . 0.0 117.078 -169.71 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 13.0 mm-40 -61.31 -36.06 79.07 Favored 'General case' 0 CA--C 1.577 2.004 0 CA-C-N 121.102 1.774 . . . . 0.0 113.083 167.913 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.12 -54.28 46.98 Favored 'General case' 0 N--CA 1.488 1.463 0 CA-C-O 117.601 -1.19 . . . . 0.0 111.858 163.261 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.05 -51.59 67.28 Favored 'General case' 0 CA--C 1.584 2.287 0 N-CA-C 114.922 1.453 . . . . 0.0 114.922 -177.563 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 8.4 tttp -47.14 -56.25 6.94 Favored 'General case' 0 N--CA 1.499 2.005 0 C-N-CA 127.07 2.148 . . . . 0.0 114.725 167.763 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -54.98 -37.75 66.93 Favored 'General case' 0 CA--C 1.571 1.771 0 N-CA-C 116.71 2.115 . . . . 0.0 116.71 168.553 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.267 66.8 m170 -68.27 -47.08 68.64 Favored 'General case' 0 CA--C 1.57 1.746 0 C-N-CA 123.691 0.796 . . . . 0.0 112.016 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.81 -42.8 80.2 Favored 'General case' 0 CA--C 1.568 1.652 0 N-CA-C 115.543 1.682 . . . . 0.0 115.543 164.727 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 2.8 tptp -52.26 -57.88 8.36 Favored 'General case' 0 N--CA 1.511 2.576 0 CA-C-O 123.848 1.785 . . . . 0.0 114.482 169.435 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -46.22 -70.07 0.11 Allowed 'General case' 0 CA--C 1.575 1.917 0 N-CA-C 114.711 1.374 . . . . 0.0 114.711 169.008 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -53.7 -12.17 0.48 Allowed 'General case' 0 CA--C 1.571 1.768 0 N-CA-C 119.356 3.095 . . . . 0.0 119.356 167.842 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.81 -49.13 66.8 Favored 'General case' 0 N--CA 1.51 2.528 0 N-CA-C 107.627 -1.249 . . . . 0.0 107.627 166.31 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 0.258 . . -85.21 -122.13 0.03 OUTLIER 'General case' 0 CA--C 1.6 2.881 0 N-CA-C 103.808 -2.664 . . . . 0.0 103.808 160.782 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -109.22 -56.77 0.54 Allowed Glycine 0 N--CA 1.513 3.798 0 O-C-N 118.459 -2.651 . . . . 0.0 109.551 164.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 25.5 p -153.96 138.2 16.58 Favored 'General case' 0 CA--C 1.573 1.834 0 CA-C-N 111.562 -2.319 . . . . 0.0 107.01 163.088 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . 0.682 ' N ' HO22 ' A' ' 20' ' ' PC3 . . . . . . . . 0 C--N 1.309 -1.188 1 O-C-N 114.78 -4.95 . . . . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 0.784 H192 ' HB ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.162 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 52.6 t -98.34 -16.32 19.38 Favored 'General case' 0 N--CA 1.511 2.624 0 N-CA-C 117.071 2.249 . . . . 0.0 117.071 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -109.19 -79.12 1.09 Allowed Glycine 0 N--CA 1.492 2.418 0 CA-C-N 122.896 2.589 . . . . 0.0 115.319 -179.131 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.48 -39.02 16.7 Favored 'General case' 0 N--CA 1.488 1.447 0 N-CA-C 117.158 2.281 . . . . 0.0 117.158 -174.094 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 21.0 mm-40 -65.2 -37.22 86.62 Favored 'General case' 0 CA--C 1.58 2.101 0 CA-C-N 121.345 1.884 . . . . 0.0 113.163 166.888 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.5 -52.49 65.19 Favored 'General case' 0 N--CA 1.494 1.764 0 CA-C-O 117.243 -1.361 . . . . 0.0 112.11 165.348 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -41.78 73.89 Favored 'General case' 0 CA--C 1.573 1.851 0 N-CA-C 116.497 2.036 . . . . 0.0 116.497 169.313 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 22.8 tptm -57.08 -44.74 83.43 Favored 'General case' 0 N--CA 1.492 1.668 0 N-CA-C 114.037 1.125 . . . . 0.0 114.037 168.879 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.29 -42.01 97.94 Favored 'General case' 0 CA--C 1.57 1.749 0 N-CA-C 114.802 1.408 . . . . 0.0 114.802 166.28 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.277 27.7 m170 -58.11 -49.65 76.2 Favored 'General case' 0 CA--C 1.586 2.329 0 N-CA-C 115.19 1.552 . . . . 0.0 115.19 170.194 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.73 -49.39 77.77 Favored 'General case' 0 CA--C 1.572 1.795 0 N-CA-C 115.68 1.733 . . . . 0.0 115.68 165.098 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.33 -43.15 53.84 Favored 'General case' 0 N--CA 1.507 2.382 0 N-CA-C 115.04 1.496 . . . . 0.0 115.04 170.906 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.667 ' HB1' ' N ' ' A' ' 18' ' ' NH2 . . . -56.99 -78.11 0.03 OUTLIER 'General case' 0 CA--C 1.57 1.725 0 C-N-CA 124.71 1.204 . . . . 0.0 112.659 167.488 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.486 ' N ' ' N ' ' A' ' 18' ' ' NH2 . . . -35.17 -24.84 0.01 OUTLIER 'General case' 0 CA--C 1.591 2.554 0 N-CA-C 121.124 3.75 . . . . 0.0 121.124 168.788 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -80.48 -71.26 0.47 Allowed 'General case' 0 CA--C 1.587 2.371 0 C-N-CA 126.198 1.799 . . . . 0.0 112.419 167.537 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -100.05 -43.94 6.18 Favored 'General case' 0 N--CA 1.504 2.227 0 N-CA-C 118.153 2.649 . . . . 0.0 118.153 173.049 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -69.92 -125.06 0.04 OUTLIER Glycine 0 N--CA 1.499 2.845 0 O-C-N 120.975 -1.078 . . . . 0.0 115.445 167.373 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 26.8 p -160.71 63.78 0.31 Allowed 'General case' 0 CA--C 1.548 0.898 0 CA-C-O 125.877 2.751 . . . . 0.0 110.092 167.163 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . 0.667 ' N ' ' HB1' ' A' ' 12' ' ' ALA . . . . . . . . 0 C--N 1.316 -0.872 0 CA-C-N 112.426 -2.17 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.145 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 8.6 t -69.03 -8.0 40.89 Favored 'General case' 0 N--CA 1.516 2.844 0 N-CA-C 117.561 2.43 . . . . 0.0 117.561 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -86.03 -50.06 4.04 Favored Glycine 0 N--CA 1.494 2.541 0 CA-C-N 121.403 1.911 . . . . 0.0 116.595 169.251 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -76.71 -41.52 44.89 Favored 'General case' 0 N--CA 1.49 1.536 0 N-CA-C 117.108 2.262 . . . . 0.0 117.108 175.296 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 60.4 mm-40 -60.5 -37.81 82.31 Favored 'General case' 0 N--CA 1.498 1.966 0 CA-C-N 121.245 1.839 . . . . 0.0 113.872 167.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.95 -51.48 69.88 Favored 'General case' 0 N--CA 1.493 1.685 0 CA-C-O 117.062 -1.446 . . . . 0.0 111.834 163.801 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.61 -49.41 75.02 Favored 'General case' 0 CA--C 1.587 2.382 0 CA-C-N 120.728 1.604 . . . . 0.0 114.633 -176.743 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 80.0 tttt -52.25 -51.44 58.37 Favored 'General case' 0 N--CA 1.494 1.769 0 C-N-CA 126.908 2.083 . . . . 0.0 114.312 167.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.85 -33.73 70.77 Favored 'General case' 0 CA--C 1.573 1.854 0 N-CA-C 116.941 2.2 . . . . 0.0 116.941 167.267 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.31 63.0 m170 -69.73 -49.08 56.69 Favored 'General case' 0 CA--C 1.577 2.007 0 C-N-CA 124.497 1.119 . . . . 0.0 110.821 179.698 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.45 -50.74 69.05 Favored 'General case' 0 CA--C 1.577 2.018 0 N-CA-C 115.464 1.653 . . . . 0.0 115.464 164.612 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 2.4 tmpt? -55.88 -40.23 72.67 Favored 'General case' 0 N--CA 1.504 2.273 0 N-CA-C 114.806 1.41 . . . . 0.0 114.806 174.568 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . 0.463 ' CB ' H103 ' A' ' 20' ' ' PC3 . . . -59.0 -69.48 0.19 Allowed 'General case' 0 CA--C 1.564 1.486 0 C-N-CA 123.799 0.84 . . . . 0.0 112.093 167.547 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -33.71 -30.81 0.01 OUTLIER 'General case' 0 CA--C 1.592 2.564 0 N-CA-C 119.69 3.219 . . . . 0.0 119.69 167.856 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.38 -92.46 0.08 Allowed 'General case' 0 CA--C 1.593 2.625 0 C-N-CA 125.983 1.713 . . . . 0.0 109.184 165.362 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 2.453 . . -63.02 -42.01 99.7 Favored 'General case' 0 N--CA 1.519 3.001 0 C-N-CA 129.321 3.048 . . . . 0.0 113.876 -173.227 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -78.88 -123.93 0.37 Allowed Glycine 0 N--CA 1.494 2.536 0 C-N-CA 125.632 1.586 . . . . 0.0 114.435 169.56 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 5.8 p -159.04 -36.52 0.06 Allowed 'General case' 0 CA--C 1.572 1.801 0 N-CA-C 115.665 1.728 . . . . 0.0 115.665 165.438 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.583 1 O-C-N 115.877 -4.264 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 0.463 H103 ' CB ' ' B' ' 12' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.162 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 52.6 t -98.34 -16.32 19.38 Favored 'General case' 0 N--CA 1.511 2.624 0 N-CA-C 117.071 2.249 . . . . 0.0 117.071 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -109.19 -79.12 1.09 Allowed Glycine 0 N--CA 1.492 2.418 0 CA-C-N 122.896 2.589 . . . . 0.0 115.319 -179.131 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.48 -39.02 16.7 Favored 'General case' 0 N--CA 1.488 1.447 0 N-CA-C 117.158 2.281 . . . . 0.0 117.158 -174.094 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 21.0 mm-40 -65.2 -37.22 86.62 Favored 'General case' 0 CA--C 1.58 2.101 0 CA-C-N 121.345 1.884 . . . . 0.0 113.163 166.888 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.5 -52.49 65.19 Favored 'General case' 0 N--CA 1.494 1.764 0 CA-C-O 117.243 -1.361 . . . . 0.0 112.11 165.348 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -55.6 -41.78 73.89 Favored 'General case' 0 CA--C 1.573 1.851 0 N-CA-C 116.497 2.036 . . . . 0.0 116.497 169.313 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 22.8 tptm -57.08 -44.74 83.43 Favored 'General case' 0 N--CA 1.492 1.668 0 N-CA-C 114.037 1.125 . . . . 0.0 114.037 168.879 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.29 -42.01 97.94 Favored 'General case' 0 CA--C 1.57 1.749 0 N-CA-C 114.802 1.408 . . . . 0.0 114.802 166.28 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.277 27.7 m170 -58.11 -49.65 76.2 Favored 'General case' 0 CA--C 1.586 2.329 0 N-CA-C 115.19 1.552 . . . . 0.0 115.19 170.194 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -58.73 -49.39 77.77 Favored 'General case' 0 CA--C 1.572 1.795 0 N-CA-C 115.68 1.733 . . . . 0.0 115.68 165.098 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -50.33 -43.15 53.84 Favored 'General case' 0 N--CA 1.507 2.382 0 N-CA-C 115.04 1.496 . . . . 0.0 115.04 170.906 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.667 ' HB1' ' N ' ' A' ' 18' ' ' NH2 . . . -56.99 -78.11 0.03 OUTLIER 'General case' 0 CA--C 1.57 1.725 0 C-N-CA 124.71 1.204 . . . . 0.0 112.659 167.488 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.486 ' N ' ' N ' ' A' ' 18' ' ' NH2 . . . -35.17 -24.84 0.01 OUTLIER 'General case' 0 CA--C 1.591 2.554 0 N-CA-C 121.124 3.75 . . . . 0.0 121.124 168.788 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 -80.48 -71.26 0.47 Allowed 'General case' 0 CA--C 1.587 2.371 0 C-N-CA 126.198 1.799 . . . . 0.0 112.419 167.537 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -100.05 -43.94 6.18 Favored 'General case' 0 N--CA 1.504 2.227 0 N-CA-C 118.153 2.649 . . . . 0.0 118.153 173.049 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -69.92 -125.06 0.04 OUTLIER Glycine 0 N--CA 1.499 2.845 0 O-C-N 120.975 -1.078 . . . . 0.0 115.445 167.373 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 26.8 p -160.71 63.78 0.31 Allowed 'General case' 0 CA--C 1.548 0.898 0 CA-C-O 125.877 2.751 . . . . 0.0 110.092 167.163 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . 0.667 ' N ' ' HB1' ' A' ' 12' ' ' ALA . . . . . . . . 0 C--N 1.316 -0.872 0 CA-C-N 112.426 -2.17 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.145 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 8.6 t -69.03 -8.0 40.89 Favored 'General case' 0 N--CA 1.516 2.844 0 N-CA-C 117.561 2.43 . . . . 0.0 117.561 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -86.03 -50.06 4.04 Favored Glycine 0 N--CA 1.494 2.541 0 CA-C-N 121.403 1.911 . . . . 0.0 116.595 169.251 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -76.71 -41.52 44.89 Favored 'General case' 0 N--CA 1.49 1.536 0 N-CA-C 117.108 2.262 . . . . 0.0 117.108 175.296 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 60.4 mm-40 -60.5 -37.81 82.31 Favored 'General case' 0 N--CA 1.498 1.966 0 CA-C-N 121.245 1.839 . . . . 0.0 113.872 167.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.95 -51.48 69.88 Favored 'General case' 0 N--CA 1.493 1.685 0 CA-C-O 117.062 -1.446 . . . . 0.0 111.834 163.801 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.61 -49.41 75.02 Favored 'General case' 0 CA--C 1.587 2.382 0 CA-C-N 120.728 1.604 . . . . 0.0 114.633 -176.743 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 80.0 tttt -52.25 -51.44 58.37 Favored 'General case' 0 N--CA 1.494 1.769 0 C-N-CA 126.908 2.083 . . . . 0.0 114.312 167.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.85 -33.73 70.77 Favored 'General case' 0 CA--C 1.573 1.854 0 N-CA-C 116.941 2.2 . . . . 0.0 116.941 167.267 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.31 63.0 m170 -69.73 -49.08 56.69 Favored 'General case' 0 CA--C 1.577 2.007 0 C-N-CA 124.497 1.119 . . . . 0.0 110.821 179.698 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.45 -50.74 69.05 Favored 'General case' 0 CA--C 1.577 2.018 0 N-CA-C 115.464 1.653 . . . . 0.0 115.464 164.612 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 2.4 tmpt? -55.88 -40.23 72.67 Favored 'General case' 0 N--CA 1.504 2.273 0 N-CA-C 114.806 1.41 . . . . 0.0 114.806 174.568 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . 0.463 ' CB ' H103 ' A' ' 20' ' ' PC3 . . . -59.0 -69.48 0.19 Allowed 'General case' 0 CA--C 1.564 1.486 0 C-N-CA 123.799 0.84 . . . . 0.0 112.093 167.547 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -33.71 -30.81 0.01 OUTLIER 'General case' 0 CA--C 1.592 2.564 0 N-CA-C 119.69 3.219 . . . . 0.0 119.69 167.856 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.38 -92.46 0.08 Allowed 'General case' 0 CA--C 1.593 2.625 0 C-N-CA 125.983 1.713 . . . . 0.0 109.184 165.362 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 2.453 . . -63.02 -42.01 99.7 Favored 'General case' 0 N--CA 1.519 3.001 0 C-N-CA 129.321 3.048 . . . . 0.0 113.876 -173.227 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -78.88 -123.93 0.37 Allowed Glycine 0 N--CA 1.494 2.536 0 C-N-CA 125.632 1.586 . . . . 0.0 114.435 169.56 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 5.8 p -159.04 -36.52 0.06 Allowed 'General case' 0 CA--C 1.572 1.801 0 N-CA-C 115.665 1.728 . . . . 0.0 115.665 165.438 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.583 1 O-C-N 115.877 -4.264 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 0.463 H103 ' CB ' ' B' ' 12' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.107 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.445 ' HB2' H103 ' A' ' 20' ' ' PC3 . 98.7 m -112.04 -0.65 15.62 Favored 'General case' 0 N--CA 1.505 2.277 0 N-CA-C 117.335 2.346 . . . . 0.0 117.335 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 179.84 103.17 0.17 Allowed Glycine 0 CA--C 1.541 1.666 0 CA-C-N 122.729 2.513 . . . . 0.0 110.931 -168.139 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -65.83 -32.19 73.57 Favored 'General case' 0 N--CA 1.494 1.758 0 N-CA-C 116.142 1.905 . . . . 0.0 116.142 169.343 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 26.4 mm-40 -62.22 -45.4 93.53 Favored 'General case' 0 CA--C 1.58 2.107 0 O-C-N 121.275 -0.891 . . . . 0.0 113.132 165.398 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.27 -47.81 74.95 Favored 'General case' 0 N--CA 1.494 1.766 0 CA-C-O 116.969 -1.491 . . . . 0.0 113.075 166.456 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.36 -41.41 76.12 Favored 'General case' 0 CA--C 1.574 1.896 0 N-CA-C 116.749 2.129 . . . . 0.0 116.749 169.069 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.4 tttm -57.0 -46.72 82.09 Favored 'General case' 0 N--CA 1.5 2.058 0 CA-C-N 119.277 0.944 . . . . 0.0 113.519 168.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.2 -42.11 94.43 Favored 'General case' 0 CA--C 1.573 1.85 0 N-CA-C 115.174 1.546 . . . . 0.0 115.174 166.06 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 31.7 m170 -54.96 -50.24 69.39 Favored 'General case' 0 CA--C 1.575 1.929 0 CA-C-O 116.884 -1.531 . . . . 0.0 114.841 169.45 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.81 -54.07 43.58 Favored 'General case' 0 CA--C 1.574 1.898 0 CA-C-N 121.537 1.971 . . . . 0.0 115.924 165.237 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 2.6 tmpt? -53.38 -39.38 64.19 Favored 'General case' 0 N--CA 1.51 2.545 0 N-CA-C 115.796 1.776 . . . . 0.0 115.796 173.557 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.25 -70.05 0.27 Allowed 'General case' 0 CA--C 1.562 1.431 0 C-N-CA 124.695 1.198 . . . . 0.0 112.263 169.497 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -33.76 -30.09 0.01 OUTLIER 'General case' 0 CA--C 1.592 2.587 0 N-CA-C 119.522 3.156 . . . . 0.0 119.522 168.283 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -73.44 -75.43 0.15 Allowed 'General case' 0 CA--C 1.594 2.637 0 C-N-CA 126.299 1.839 . . . . 0.0 111.503 164.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -95.98 -45.04 7.08 Favored 'General case' 0 CA--C 1.586 2.348 0 N-CA-C 117.806 2.521 . . . . 0.0 117.806 177.866 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -74.73 -121.54 0.1 Allowed Glycine 0 N--CA 1.497 2.736 0 C-N-CA 124.92 1.247 . . . . 0.0 115.488 167.467 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.408 ' SG ' ' N ' ' A' ' 18' ' ' NH2 . 24.0 p -161.53 -145.36 0.11 Allowed 'General case' 0 CA--C 1.559 1.317 0 CA-C-O 125.904 2.764 . . . . 0.0 114.526 167.41 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . 0.668 ' N ' ' O4 ' ' A' ' 20' ' ' PC3 . . . . . . . . 0 C--N 1.316 -0.853 0 CA-C-N 112.57 -2.105 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.222 -0.362 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 3.6 p -78.17 -42.13 32.58 Favored 'General case' 0 N--CA 1.503 2.215 0 O-C-N 117.205 -3.435 . . . . 0.0 115.639 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 138.76 -64.79 0.54 Allowed Glycine 0 N--CA 1.492 2.376 0 CA-C-N 122.413 2.37 . . . . 0.0 116.46 168.282 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -84.32 -41.78 16.45 Favored 'General case' 0 N--CA 1.492 1.634 0 N-CA-C 117.044 2.239 . . . . 0.0 117.044 -173.841 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -57.95 -46.36 85.2 Favored 'General case' 0 N--CA 1.501 2.094 0 CA-C-N 120.243 1.383 . . . . 0.0 112.206 167.586 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -50.71 -54.96 18.92 Favored 'General case' 0 N--CA 1.49 1.564 0 CA-C-O 118.006 -0.997 . . . . 0.0 112.699 165.054 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.81 -49.82 76.21 Favored 'General case' 0 CA--C 1.578 2.022 0 N-CA-C 114.866 1.432 . . . . 0.0 114.866 -175.551 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 40.5 tttm -55.03 -45.87 75.22 Favored 'General case' 0 CA--C 1.568 1.635 0 N-CA-C 115.996 1.85 . . . . 0.0 115.996 170.068 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . 0.454 ' HB1' ' C4 ' ' A' ' 20' ' ' PC3 . . . -61.47 -38.59 87.83 Favored 'General case' 0 CA--C 1.576 1.96 0 N-CA-C 116.578 2.066 . . . . 0.0 116.578 167.786 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.317 65.9 m170 -69.37 -47.01 65.6 Favored 'General case' 0 CA--C 1.58 2.133 0 O-C-N 121.45 -0.781 . . . . 0.0 110.858 -179.723 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -55.58 -51.89 65.59 Favored 'General case' 0 CA--C 1.569 1.677 0 CA-C-O 116.673 -1.632 . . . . 0.0 113.156 163.238 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -38.26 -54.1 1.43 Allowed 'General case' 0 N--CA 1.518 2.972 0 CA-C-N 121.074 1.761 . . . . 0.0 115.487 170.907 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.9 -75.27 0.03 OUTLIER 'General case' 0 CA--C 1.574 1.897 0 CA-C-N 115.902 -0.59 . . . . 0.0 112.26 167.805 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -49.3 0.32 0.01 OUTLIER 'General case' 0 CA--C 1.589 2.479 0 N-CA-C 121.378 3.844 . . . . 0.0 121.378 168.017 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -97.07 -63.17 1.16 Allowed 'General case' 0 N--CA 1.501 2.125 0 C-N-CA 126.04 1.736 . . . . 0.0 106.841 179.413 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -100.17 56.19 0.93 Allowed 'General case' 0 CA--C 1.567 1.627 0 O-C-N 121.889 -0.507 . . . . 0.0 110.591 166.817 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -9.98 76.96 0.0 OUTLIER Glycine 1 N--CA 1.522 4.405 0 CA-C-O 127.538 3.855 . . . . 0.0 119.048 -164.192 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 3.5 t 33.59 66.22 0.24 Allowed 'General case' 0 CA--C 1.578 2.055 1 CA-C-N 104.02 -6.09 . . . . 0.0 118.608 -165.647 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.313 -0.989 1 O-C-N 115.909 -4.245 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 1.041 ' HB ' ' C19' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.113 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 72.1 m -92.55 -14.31 28.51 Favored 'General case' 0 N--CA 1.507 2.382 0 N-CA-C 116.907 2.188 . . . . 0.0 116.907 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -120.81 -78.75 0.53 Allowed Glycine 0 N--CA 1.492 2.41 0 CA-C-N 122.767 2.53 . . . . 0.0 114.806 -177.556 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -80.43 -37.34 32.22 Favored 'General case' 0 N--CA 1.493 1.713 0 N-CA-C 117.085 2.254 . . . . 0.0 117.085 -179.832 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -62.77 -44.12 97.03 Favored 'General case' 0 CA--C 1.573 1.837 0 O-C-N 120.537 -1.352 . . . . 0.0 113.04 166.304 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.25 -51.16 67.52 Favored 'General case' 0 N--CA 1.489 1.479 0 CA-C-O 116.377 -1.773 . . . . 0.0 112.231 166.28 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -54.41 -42.84 70.94 Favored 'General case' 0 CA--C 1.575 1.921 0 N-CA-C 117.123 2.268 . . . . 0.0 117.123 169.441 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 16.8 ttmm -56.93 -48.27 78.67 Favored 'General case' 0 N--CA 1.5 2.058 0 CA-C-N 119.789 1.177 . . . . 0.0 114.167 169.639 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.38 -38.28 83.42 Favored 'General case' 0 CA--C 1.574 1.874 0 N-CA-C 115.758 1.762 . . . . 0.0 115.758 167.034 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.301 42.7 m170 -59.96 -53.45 57.69 Favored 'General case' 0 N--CA 1.497 1.892 0 CA-C-O 117.056 -1.45 . . . . 0.0 113.863 169.783 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.89 -49.84 58.46 Favored 'General case' 0 CA--C 1.577 1.995 0 CA-C-N 121.831 2.105 . . . . 0.0 116.224 164.667 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -56.49 -49.06 75.79 Favored 'General case' 0 N--CA 1.501 2.106 0 N-CA-C 115.177 1.547 . . . . 0.0 115.177 174.358 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.89 -75.07 0.04 OUTLIER 'General case' 0 CA--C 1.567 1.624 0 CA-C-O 117.03 -1.462 . . . . 0.0 111.896 167.839 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -24.93 -41.21 0.01 OUTLIER 'General case' 0 CA--C 1.59 2.497 0 N-CA-C 120.472 3.508 . . . . 0.0 120.472 169.054 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -67.78 -67.25 0.47 Allowed 'General case' 0 CA--C 1.591 2.537 0 C-N-CA 125.158 1.383 . . . . 0.0 113.612 165.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -89.98 -63.78 1.23 Allowed 'General case' 0 CA--C 1.581 2.151 0 N-CA-C 115.533 1.679 . . . . 0.0 115.533 173.064 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . 0.467 ' O ' ' N ' ' A' ' 18' ' ' NH2 . . . -66.16 57.58 0.17 Allowed Glycine 0 N--CA 1.503 3.125 0 N-CA-C 118.546 2.178 . . . . 0.0 118.546 166.749 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 23.0 p -44.65 -9.75 0.01 OUTLIER 'General case' 0 N--CA 1.484 1.249 0 N-CA-C 119.279 3.066 . . . . 0.0 119.279 -167.818 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . 0.467 ' N ' ' O ' ' A' ' 16' ' ' GLY . . . . . . . . 0 C--N 1.316 -0.861 0 CA-C-N 113.907 -1.497 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.189 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . 0.533 ' SG ' H113 ' A' ' 20' ' ' PC3 . 53.7 t -87.98 -20.64 25.59 Favored 'General case' 0 N--CA 1.508 2.426 1 O-C-N 115.903 -4.248 . . . . 0.0 116.633 . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -104.88 -53.75 0.79 Allowed Glycine 0 N--CA 1.499 2.886 0 CA-C-N 122.38 2.354 . . . . 0.0 117.977 -174.751 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -77.97 -44.2 27.43 Favored 'General case' 0 N--CA 1.493 1.724 0 N-CA-C 116.875 2.176 . . . . 0.0 116.875 -179.496 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 47.3 mm-40 -60.64 -36.53 78.89 Favored 'General case' 0 N--CA 1.5 2.031 0 CA-C-N 120.727 1.603 . . . . 0.0 113.66 166.84 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.41 -49.91 75.58 Favored 'General case' 0 N--CA 1.494 1.751 0 CA-C-O 117.634 -1.174 . . . . 0.0 111.833 163.868 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.11 -47.81 80.17 Favored 'General case' 0 CA--C 1.589 2.475 0 CA-C-N 120.566 1.53 . . . . 0.0 114.839 -177.453 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 26.8 tttm -55.01 -49.61 71.09 Favored 'General case' 0 CA--C 1.573 1.841 0 C-N-CA 126.29 1.836 . . . . 0.0 114.026 168.065 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.64 -38.02 68.99 Favored 'General case' 0 CA--C 1.569 1.681 0 N-CA-C 115.927 1.825 . . . . 0.0 115.927 166.482 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . . 67.4 m170 -64.93 -51.39 62.09 Favored 'General case' 0 CA--C 1.568 1.666 0 C-N-CA 124.442 1.097 . . . . 0.0 111.287 -179.194 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.08 -52.54 58.24 Favored 'General case' 0 CA--C 1.575 1.922 0 N-CA-C 115.757 1.762 . . . . 0.0 115.757 165.132 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.81 -44.57 90.86 Favored 'General case' 0 N--CA 1.506 2.375 0 N-CA-C 114.165 1.172 . . . . 0.0 114.165 178.609 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.2 -63.89 1.14 Allowed 'General case' 0 CA--C 1.563 1.464 0 O-C-N 120.717 -1.239 . . . . 0.0 113.846 168.584 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -32.39 -34.99 0.02 OUTLIER 'General case' 0 CA--C 1.594 2.643 0 N-CA-C 118.479 2.77 . . . . 0.0 118.479 167.245 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -69.26 -73.65 0.15 Allowed 'General case' 0 CA--C 1.595 2.677 0 C-N-CA 125.79 1.636 . . . . 0.0 111.525 164.382 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -92.92 -56.31 3.03 Favored 'General case' 0 N--CA 1.503 2.204 0 N-CA-C 116.467 2.025 . . . . 0.0 116.467 176.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -68.5 54.89 0.47 Allowed Glycine 0 N--CA 1.508 3.499 0 N-CA-C 118.427 2.131 . . . . 0.0 118.427 167.242 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . 0.451 ' C ' ' N ' ' A' ' 18' ' ' NH2 . 12.6 p -35.56 81.05 0.0 OUTLIER 'General case' 0 CA--C 1.575 1.919 1 N-CA-C 122.618 4.303 . . . . 0.0 122.618 -166.335 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.315 -0.913 1 O-C-N 115.923 -4.236 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 0.809 ' O23' ' C6C' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.187 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 92.7 m -96.56 2.1 51.99 Favored 'General case' 0 N--CA 1.512 2.637 1 O-C-N 115.613 -4.429 . . . . 0.0 116.123 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -111.02 -55.56 0.51 Allowed Glycine 0 N--CA 1.495 2.622 0 CA-C-N 121.906 2.139 . . . . 0.0 117.068 -175.7 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -78.83 -42.2 28.2 Favored 'General case' 0 N--CA 1.491 1.581 0 N-CA-C 116.786 2.143 . . . . 0.0 116.786 179.666 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 6.6 mm-40 -60.46 -42.82 96.98 Favored 'General case' 0 CA--C 1.58 2.105 0 CA-C-N 119.993 1.27 . . . . 0.0 113.151 166.553 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.3 -47.82 77.9 Favored 'General case' 0 N--CA 1.491 1.595 0 CA-C-O 117.504 -1.236 . . . . 0.0 113.395 165.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.68 -42.04 82.79 Favored 'General case' 0 CA--C 1.571 1.764 0 N-CA-C 116.496 2.036 . . . . 0.0 116.496 169.454 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 23.6 ttpt -54.52 -47.82 72.68 Favored 'General case' 0 N--CA 1.504 2.235 0 CA-C-N 119.895 1.225 . . . . 0.0 113.602 168.477 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.64 -47.71 81.49 Favored 'General case' 0 CA--C 1.573 1.853 0 N-CA-C 114.77 1.396 . . . . 0.0 114.77 167.029 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.256 29.3 m170 -52.09 -53.62 40.16 Favored 'General case' 0 CA--C 1.574 1.891 0 N-CA-C 115.251 1.574 . . . . 0.0 115.251 170.298 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.11 -50.14 62.26 Favored 'General case' 0 CA--C 1.573 1.831 0 CA-C-N 121.471 1.941 . . . . 0.0 115.842 164.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.8 tptm -53.67 -46.23 70.55 Favored 'General case' 0 N--CA 1.497 1.916 0 N-CA-C 116.131 1.9 . . . . 0.0 116.131 175.773 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.452 ' HB2' H152 ' A' ' 20' ' ' PC3 . . . -65.02 -66.91 0.48 Allowed 'General case' 0 CA--C 1.564 1.509 0 CA-C-O 118.35 -0.833 . . . . 0.0 112.652 167.778 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -32.37 -31.54 0.01 OUTLIER 'General case' 0 N--CA 1.509 2.499 0 N-CA-C 120.327 3.455 . . . . 0.0 120.327 169.799 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -79.84 -69.63 0.57 Allowed 'General case' 0 CA--C 1.59 2.514 0 C-N-CA 125.709 1.604 . . . . 0.0 112.574 166.427 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -92.35 -46.42 7.7 Favored 'General case' 0 N--CA 1.506 2.368 0 N-CA-C 118.096 2.628 . . . . 0.0 118.096 176.836 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -74.64 -120.49 0.1 OUTLIER Glycine 0 N--CA 1.495 2.627 0 C-N-CA 125.04 1.305 . . . . 0.0 114.436 166.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.856 ' SG ' ' N ' ' A' ' 18' ' ' NH2 . 19.6 p -161.39 -66.27 0.06 Allowed 'General case' 0 CA--C 1.547 0.842 0 CA-C-O 124.258 1.98 . . . . 0.0 111.458 166.446 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . 0.856 ' N ' ' SG ' ' A' ' 17' ' ' CYS . . . . . . . . 0 C--N 1.317 -0.845 0 CA-C-N 113.879 -1.509 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.054 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 91.2 m -102.69 -16.12 16.11 Favored 'General case' 0 N--CA 1.508 2.445 0 O-C-N 117.226 -3.421 . . . . 0.0 116.623 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -174.03 -96.3 0.1 Allowed Glycine 0 CA--C 1.542 1.748 0 CA-C-N 123.564 2.893 . . . . 0.0 112.967 168.603 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -93.64 -47.39 6.83 Favored 'General case' 0 N--CA 1.493 1.694 0 N-CA-C 117.81 2.522 . . . . 0.0 117.81 -168.802 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -56.93 -46.29 82.14 Favored 'General case' 0 N--CA 1.506 2.335 0 CA-C-N 121.714 2.052 . . . . 0.0 111.648 166.62 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -50.66 -53.93 27.08 Favored 'General case' 0 N--CA 1.486 1.355 0 CA-C-O 116.842 -1.552 . . . . 0.0 113.225 166.047 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.59 -51.37 68.88 Favored 'General case' 0 CA--C 1.584 2.265 0 CA-C-N 121.28 1.854 . . . . 0.0 115.73 -178.452 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 59.1 tttp -54.54 -51.09 66.28 Favored 'General case' 0 CA--C 1.568 1.652 0 N-CA-C 115.609 1.707 . . . . 0.0 115.609 169.212 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.18 -40.69 82.15 Favored 'General case' 0 CA--C 1.562 1.417 0 N-CA-C 116.37 1.989 . . . . 0.0 116.37 168.065 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.341 67.6 m170 -69.91 -42.37 73.44 Favored 'General case' 0 CA--C 1.584 2.263 0 C-N-CA 123.764 0.826 . . . . 0.0 111.065 -178.243 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -60.29 -50.1 74.97 Favored 'General case' 0 CA--C 1.577 2.006 0 N-CA-C 115.38 1.622 . . . . 0.0 115.38 164.422 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -52.92 -47.29 68.09 Favored 'General case' 0 N--CA 1.508 2.441 0 N-CA-C 113.655 0.983 . . . . 0.0 113.655 171.651 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -49.82 -73.54 0.04 OUTLIER 'General case' 0 CA--C 1.569 1.679 0 C-N-CA 124.028 0.931 . . . . 0.0 112.476 166.775 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -36.88 -26.71 0.01 OUTLIER 'General case' 0 CA--C 1.593 2.608 0 N-CA-C 120.598 3.555 . . . . 0.0 120.598 168.397 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 4.7 tm-20 -79.26 -77.67 0.17 Allowed 'General case' 0 CA--C 1.585 2.307 0 C-N-CA 125.956 1.702 . . . . 0.0 112.036 166.778 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -95.68 -33.07 12.47 Favored 'General case' 0 N--CA 1.503 2.178 0 N-CA-C 117.582 2.438 . . . . 0.0 117.582 179.038 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -73.04 -119.56 0.07 OUTLIER Glycine 0 N--CA 1.499 2.839 0 O-C-N 121.167 -0.958 . . . . 0.0 112.31 166.052 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 30.0 p -161.12 -35.62 0.05 OUTLIER 'General case' 0 CA--C 1.57 1.732 0 N-CA-C 116.134 1.901 . . . . 0.0 116.134 165.874 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.731 1 O-C-N 115.745 -4.347 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 0.452 H152 ' HB2' ' A' ' 12' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.244 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 30.0 m -85.45 -8.69 58.25 Favored 'General case' 0 N--CA 1.511 2.606 0 O-C-N 117.291 -3.381 . . . . 0.0 117.692 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 147.36 96.2 0.17 Allowed Glycine 0 C--N 1.354 1.569 0 CA-C-N 123.047 2.658 . . . . 0.0 113.57 -169.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -71.24 -33.91 70.27 Favored 'General case' 0 N--CA 1.493 1.679 0 CA-C-N 119.977 1.888 . . . . 0.0 114.659 168.339 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 55.6 mm-40 -62.95 -40.97 99.3 Favored 'General case' 0 CA--C 1.582 2.194 0 CA-C-N 119.604 1.093 . . . . 0.0 112.904 165.012 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.66 -50.67 71.4 Favored 'General case' 0 N--CA 1.495 1.805 0 CA-C-O 116.922 -1.513 . . . . 0.0 112.855 166.385 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.19 -42.34 76.98 Favored 'General case' 0 CA--C 1.576 1.955 0 N-CA-C 116.654 2.094 . . . . 0.0 116.654 169.401 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 26.9 tttm -57.9 -45.72 86.01 Favored 'General case' 0 N--CA 1.495 1.812 0 N-CA-C 113.28 0.844 . . . . 0.0 113.28 169.297 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.31 -42.5 95.68 Favored 'General case' 0 CA--C 1.572 1.789 0 N-CA-C 115.068 1.507 . . . . 0.0 115.068 165.849 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.257 30.1 m170 -54.12 -54.9 33.19 Favored 'General case' 0 CA--C 1.583 2.212 0 N-CA-C 114.671 1.36 . . . . 0.0 114.671 170.161 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.04 -48.66 67.44 Favored 'General case' 0 CA--C 1.576 1.943 0 N-CA-C 116.646 2.091 . . . . 0.0 116.646 165.152 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.39 -45.09 80.73 Favored 'General case' 0 N--CA 1.504 2.251 0 N-CA-C 114.403 1.26 . . . . 0.0 114.403 175.463 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.59 -69.84 0.14 Allowed 'General case' 0 CA--C 1.566 1.576 0 C-N-CA 124.189 0.995 . . . . 0.0 111.923 168.009 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -33.83 -30.63 0.01 OUTLIER 'General case' 0 CA--C 1.592 2.572 0 N-CA-C 119.807 3.262 . . . . 0.0 119.807 167.7 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -74.86 -74.21 0.21 Allowed 'General case' 0 CA--C 1.588 2.433 0 C-N-CA 125.885 1.674 . . . . 0.0 112.698 166.471 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -98.33 -39.73 8.67 Favored 'General case' 0 N--CA 1.51 2.547 0 N-CA-C 118.065 2.617 . . . . 0.0 118.065 176.107 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -66.01 -115.67 0.01 OUTLIER Glycine 0 N--CA 1.494 2.543 0 C-N-CA 124.438 1.018 . . . . 0.0 113.812 167.185 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . 2.69 35.2 m 51.87 11.87 0.16 Allowed 'General case' 0 N--CA 1.482 1.137 0 N-CA-C 119.995 3.332 . . . . 0.0 119.995 165.307 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.316 -0.866 0 CA-C-N 113.47 -1.695 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.066 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 59.8 m -74.29 -7.12 51.7 Favored 'General case' 0 N--CA 1.507 2.421 0 N-CA-C 117.941 2.571 . . . . 0.0 117.941 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -93.8 -46.23 3.21 Favored Glycine 0 N--CA 1.496 2.665 0 CA-C-N 121.688 2.04 . . . . 0.0 117.945 179.225 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -77.69 -43.28 31.68 Favored 'General case' 0 N--CA 1.488 1.426 0 N-CA-C 116.529 2.048 . . . . 0.0 116.529 177.039 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . 0.268 21.0 mm-40 -62.82 -32.98 74.29 Favored 'General case' 0 N--CA 1.5 2.069 0 CA-C-N 121.745 2.066 . . . . 0.0 114.131 167.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -59.44 -52.36 65.91 Favored 'General case' 0 N--CA 1.493 1.691 0 O-C-N 120.539 -1.351 . . . . 0.0 111.272 162.637 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.61 -49.8 76.14 Favored 'General case' 0 CA--C 1.589 2.447 0 CA-C-N 120.116 1.325 . . . . 0.0 114.482 -177.538 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 1.2 tmtm? -53.29 -48.22 68.55 Favored 'General case' 0 CA--C 1.572 1.819 0 C-N-CA 126.921 2.089 . . . . 0.0 114.53 168.273 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -56.6 -40.92 76.15 Favored 'General case' 0 CA--C 1.574 1.891 0 N-CA-C 114.949 1.463 . . . . 0.0 114.949 166.901 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.335 64.8 m170 -66.94 -41.52 86.85 Favored 'General case' 0 CA--C 1.582 2.18 0 O-C-N 120.241 -1.537 . . . . 0.0 112.211 -178.534 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.31 -45.82 92.84 Favored 'General case' 0 CA--C 1.577 2.005 0 N-CA-C 114.082 1.141 . . . . 0.0 114.082 163.472 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 4.8 tppt? -46.69 -51.55 15.8 Favored 'General case' 0 N--CA 1.513 2.711 0 N-CA-C 115.312 1.597 . . . . 0.0 115.312 169.234 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -48.91 -77.07 0.02 OUTLIER 'General case' 0 CA--C 1.566 1.571 0 C-N-CA 124.401 1.081 . . . . 0.0 112.486 167.334 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -47.45 -6.6 0.01 OUTLIER 'General case' 0 CA--C 1.579 2.086 0 N-CA-C 120.662 3.579 . . . . 0.0 120.662 168.024 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 11.8 tt0 -90.13 -63.86 1.22 Allowed 'General case' 0 N--CA 1.502 2.136 0 CA-C-N 120.579 1.536 . . . . 0.0 108.717 174.183 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -101.05 59.5 0.91 Allowed 'General case' 0 CA--C 1.563 1.464 0 O-C-N 121.622 -0.673 . . . . 0.0 111.956 168.537 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -9.7 75.91 0.0 OUTLIER Glycine 1 N--CA 1.526 4.66 0 CA-C-O 127.491 3.828 . . . . 0.0 119.147 -163.946 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 14.8 p 31.5 51.82 0.17 Allowed 'General case' 0 CA--C 1.58 2.13 1 CA-C-N 104.253 -5.973 . . . . 0.0 120.136 -165.751 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.312 -1.061 1 O-C-N 115.29 -4.631 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 0.646 H191 ' HB ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.273 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.42 ' HB3' H113 ' A' ' 20' ' ' PC3 . 8.2 m -87.0 -9.32 55.85 Favored 'General case' 0 N--CA 1.51 2.544 0 O-C-N 117.201 -3.437 . . . . 0.0 117.453 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 153.18 95.49 0.12 Allowed Glycine 0 CA--C 1.54 1.656 0 CA-C-N 123.543 2.883 . . . . 0.0 114.413 -169.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -72.69 -33.73 66.68 Favored 'General case' 0 N--CA 1.493 1.685 0 CA-C-N 119.612 1.706 . . . . 0.0 115.047 168.266 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -63.82 -42.16 97.72 Favored 'General case' 0 CA--C 1.581 2.137 0 O-C-N 120.99 -1.069 . . . . 0.0 112.942 165.752 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.75 -48.25 72.84 Favored 'General case' 0 N--CA 1.495 1.815 0 CA-C-O 117.253 -1.356 . . . . 0.0 112.853 165.83 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.12 -41.7 84.19 Favored 'General case' 0 CA--C 1.576 1.97 0 N-CA-C 116.019 1.859 . . . . 0.0 116.019 168.904 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 5.6 tmtm? -57.22 -43.82 83.18 Favored 'General case' 0 CA--C 1.58 2.104 0 N-CA-C 113.508 0.929 . . . . 0.0 113.508 169.134 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.9 -43.46 98.79 Favored 'General case' 0 CA--C 1.57 1.716 0 N-CA-C 115.021 1.489 . . . . 0.0 115.021 165.806 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 30.3 m170 -53.63 -56.18 19.42 Favored 'General case' 0 CA--C 1.57 1.712 0 CA-C-O 116.016 -1.945 . . . . 0.0 113.605 169.588 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.34 -52.22 38.79 Favored 'General case' 0 CA--C 1.575 1.91 0 CA-C-N 122.261 2.301 . . . . 0.0 116.555 165.418 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 tmmt? -51.21 -50.32 59.33 Favored 'General case' 0 N--CA 1.507 2.378 0 N-CA-C 115.795 1.776 . . . . 0.0 115.795 174.534 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.409 ' HB1' ' N ' ' A' ' 18' ' ' NH2 . . . -63.15 -74.16 0.1 Allowed 'General case' 0 CA--C 1.568 1.647 0 CA-C-O 116.747 -1.597 . . . . 0.0 112.061 168.531 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -27.65 -33.42 0.01 OUTLIER 'General case' 0 N--CA 1.513 2.7 0 N-CA-C 121.507 3.892 . . . . 0.0 121.507 169.696 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -75.44 -64.79 0.99 Allowed 'General case' 0 CA--C 1.592 2.564 0 C-N-CA 124.457 1.103 . . . . 0.0 112.354 166.532 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -90.64 -57.0 2.98 Favored 'General case' 0 CA--C 1.588 2.411 0 N-CA-C 117.781 2.512 . . . . 0.0 117.781 172.598 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -76.81 -122.52 0.19 Allowed Glycine 0 N--CA 1.493 2.45 0 N-CA-C 117.122 1.609 . . . . 0.0 117.122 167.737 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.643 ' SG ' ' N ' ' A' ' 18' ' ' NH2 . 17.4 p -151.45 -41.88 0.12 Allowed 'General case' 0 N--CA 1.479 1.024 0 CA-C-O 126.12 2.867 . . . . 0.0 109.581 167.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . 1.082 ' N ' ' H93' ' A' ' 20' ' ' PC3 . . . . . . . . 0 C--N 1.316 -0.859 0 CA-C-N 111.865 -2.425 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.254 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 59.6 m -92.44 -6.8 49.19 Favored 'General case' 0 CA--C 1.585 2.302 1 O-C-N 116.221 -4.05 . . . . 0.0 117.047 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -90.85 -54.7 2.0 Allowed Glycine 0 N--CA 1.499 2.887 0 CA-C-N 122.082 2.219 . . . . 0.0 118.363 -171.256 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -69.37 -34.16 74.14 Favored 'General case' 0 N--CA 1.495 1.785 0 N-CA-C 117.261 2.319 . . . . 0.0 117.261 169.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -56.98 -52.3 65.81 Favored 'General case' 0 N--CA 1.5 2.028 0 CA-C-N 119.066 0.848 . . . . 0.0 112.639 167.082 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -50.77 -50.89 54.82 Favored 'General case' 0 N--CA 1.493 1.683 0 CA-C-O 118.226 -0.892 . . . . 0.0 113.117 165.896 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.67 -48.74 80.48 Favored 'General case' 0 CA--C 1.578 2.055 0 N-CA-C 114.786 1.402 . . . . 0.0 114.786 -178.107 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.3 -58.42 7.14 Favored 'General case' 0 N--CA 1.489 1.493 0 C-N-CA 124.914 1.286 . . . . 0.0 113.645 168.814 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -46.84 -41.59 15.87 Favored 'General case' 0 CA--C 1.575 1.924 0 N-CA-C 118.234 2.679 . . . . 0.0 118.234 168.515 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.34 63.7 m170 -70.97 -45.26 64.41 Favored 'General case' 0 CA--C 1.571 1.772 0 C-N-CA 123.421 0.689 . . . . 0.0 111.019 -178.32 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.26 -56.82 16.31 Favored 'General case' 0 CA--C 1.566 1.586 0 CA-C-O 115.578 -2.154 . . . . 0.0 111.622 162.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -31.72 -56.55 0.28 Allowed 'General case' 0 N--CA 1.523 3.186 0 CA-C-N 122.588 2.449 . . . . 0.0 116.459 171.057 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.46 -79.66 0.02 OUTLIER 'General case' 0 CA--C 1.58 2.102 0 CA-C-N 114.988 -1.005 . . . . 0.0 112.388 167.316 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -46.96 -1.75 0.01 OUTLIER 'General case' 0 CA--C 1.589 2.454 1 N-CA-C 122.269 4.174 . . . . 0.0 122.269 168.605 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 37.1 tt0 -100.17 -60.92 1.44 Allowed 'General case' 0 N--CA 1.506 2.351 0 N-CA-C 105.779 -1.934 . . . . 0.0 105.779 -176.667 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -100.22 56.67 0.93 Allowed 'General case' 0 CA--C 1.573 1.863 0 O-C-N 121.465 -0.772 . . . . 0.0 110.074 164.895 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -10.74 78.6 0.0 OUTLIER Glycine 1 N--CA 1.522 4.433 0 CA-C-O 127.456 3.809 . . . . 0.0 119.104 -165.009 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 3.5 t 28.98 53.76 0.09 Allowed 'General case' 0 CA--C 1.579 2.093 1 CA-C-N 104.544 -5.828 . . . . 0.0 119.88 -165.416 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.314 -0.959 1 O-C-N 115.59 -4.443 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 1.082 ' H93' ' N ' ' A' ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.042 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 44.0 t -87.75 -12.72 44.34 Favored 'General case' 0 N--CA 1.51 2.553 0 N-CA-C 117.199 2.296 . . . . 0.0 117.199 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -154.51 60.92 0.38 Allowed Glycine 0 N--CA 1.488 2.135 0 N-CA-C 119.52 2.568 . . . . 0.0 119.52 -169.39 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -85.72 -43.8 13.08 Favored 'General case' 0 N--CA 1.495 1.811 0 CA-C-N 119.488 1.644 . . . . 0.0 114.851 169.12 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 36.3 tp10 -61.7 -38.29 87.3 Favored 'General case' 0 N--CA 1.506 2.329 0 O-C-N 120.405 -1.435 . . . . 0.0 112.494 165.467 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.23 -49.07 78.36 Favored 'General case' 0 N--CA 1.492 1.654 0 CA-C-O 116.963 -1.494 . . . . 0.0 112.752 165.448 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.51 -41.75 77.24 Favored 'General case' 0 CA--C 1.574 1.904 0 N-CA-C 116.371 1.989 . . . . 0.0 116.371 169.056 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 74.7 tttt -55.53 -46.78 77.03 Favored 'General case' 0 N--CA 1.504 2.249 0 N-CA-C 113.72 1.008 . . . . 0.0 113.72 168.584 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.64 -42.44 96.93 Favored 'General case' 0 CA--C 1.577 1.985 0 N-CA-C 115.067 1.506 . . . . 0.0 115.067 166.419 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.263 30.3 m170 -55.41 -47.5 75.82 Favored 'General case' 0 CA--C 1.579 2.082 0 N-CA-C 115.26 1.578 . . . . 0.0 115.26 169.88 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.94 -50.05 73.79 Favored 'General case' 0 CA--C 1.575 1.934 0 CA-C-N 120.79 1.632 . . . . 0.0 115.112 164.345 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -48.42 -48.61 37.14 Favored 'General case' 0 N--CA 1.507 2.381 0 N-CA-C 115.636 1.717 . . . . 0.0 115.636 171.435 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.46 -74.02 0.05 OUTLIER 'General case' 0 CA--C 1.567 1.616 0 C-N-CA 123.7 0.8 . . . . 0.0 113.08 168.529 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -42.18 -14.25 0.01 OUTLIER 'General case' 0 CA--C 1.577 1.984 0 N-CA-C 119.907 3.299 . . . . 0.0 119.907 167.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -83.14 -60.83 2.02 Favored 'General case' 0 N--CA 1.501 2.089 0 CA-C-N 118.52 0.6 . . . . 0.0 110.692 169.635 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . 0.587 ' O ' ' N ' ' A' ' 18' ' ' NH2 . . . -93.46 57.18 2.56 Favored 'General case' 0 CA--C 1.571 1.787 0 O-C-N 121.426 -0.796 . . . . 0.0 110.82 167.652 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -11.07 79.23 0.0 OUTLIER Glycine 0 N--CA 1.516 3.979 0 CA-C-O 127.702 3.946 . . . . 0.0 119.622 -163.759 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 18.8 p 48.71 -2.58 0.0 OUTLIER 'General case' 0 N--CA 1.48 1.053 1 CA-C-N 104.176 -6.012 . . . . 0.0 115.103 -166.502 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . 0.587 ' N ' ' O ' ' A' ' 15' ' ' ALA . . . . . . . . 0 C--N 1.316 -0.858 0 CA-C-N 113.673 -1.603 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.261 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 26.6 p -84.07 -17.95 38.56 Favored 'General case' 0 N--CA 1.505 2.302 0 O-C-N 116.456 -3.902 . . . . 0.0 117.356 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -68.85 -39.54 85.47 Favored Glycine 0 N--CA 1.5 2.932 0 N-CA-C 119.053 2.381 . . . . 0.0 119.053 173.268 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -75.1 -38.18 61.26 Favored 'General case' 0 CA--C 1.566 1.571 0 N-CA-C 115.505 1.668 . . . . 0.0 115.505 169.274 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 14.1 tp10 -58.77 -43.83 90.5 Favored 'General case' 0 N--CA 1.504 2.225 0 CA-C-N 121.818 2.099 . . . . 0.0 112.182 167.14 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -49.54 -59.24 3.94 Favored 'General case' 0 N--CA 1.489 1.518 0 CA-C-O 117.634 -1.174 . . . . 0.0 111.548 164.521 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.45 -54.0 52.01 Favored 'General case' 0 CA--C 1.587 2.396 0 N-CA-C 115.898 1.814 . . . . 0.0 115.898 -173.712 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 16.5 tttt -51.36 -57.98 7.47 Favored 'General case' 0 N--CA 1.493 1.701 0 C-N-CA 126.507 1.923 . . . . 0.0 114.585 168.859 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -52.92 -32.8 47.51 Favored 'General case' 0 CA--C 1.558 1.28 0 N-CA-C 117.519 2.414 . . . . 0.0 117.519 168.541 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.332 67.0 m170 -72.71 -51.56 18.8 Favored 'General case' 0 CA--C 1.563 1.465 0 CA-C-O 117.902 -1.047 . . . . 0.0 109.833 -178.149 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -51.75 -51.64 54.72 Favored 'General case' 0 CA--C 1.58 2.133 0 N-CA-C 115.461 1.652 . . . . 0.0 115.461 163.872 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 12.6 tmtt? -60.24 -43.53 95.99 Favored 'General case' 0 N--CA 1.5 2.058 0 N-CA-C 115.656 1.725 . . . . 0.0 115.656 179.007 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.13 -69.87 0.23 Allowed 'General case' 0 CA--C 1.57 1.726 0 C-N-CA 123.133 0.573 . . . . 0.0 111.016 167.699 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -31.26 -33.0 0.01 OUTLIER 'General case' 0 CA--C 1.594 2.638 0 N-CA-C 120.567 3.543 . . . . 0.0 120.567 167.673 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 8.7 tt0 -76.48 -78.12 0.13 Allowed 'General case' 0 CA--C 1.589 2.454 0 C-N-CA 126.306 1.842 . . . . 0.0 112.14 166.786 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -87.36 -44.26 11.51 Favored 'General case' 0 CA--C 1.58 2.101 0 N-CA-C 116.938 2.199 . . . . 0.0 116.938 179.38 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -73.08 -128.8 0.12 Allowed Glycine 0 CA--C 1.551 2.342 0 C-N-CA 124.735 1.16 . . . . 0.0 114.583 166.859 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 5.9 p -169.89 -177.6 2.67 Favored 'General case' 0 CA--C 1.58 2.096 0 CA-C-O 123.777 1.751 . . . . 0.0 111.241 166.577 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.317 -0.807 1 O-C-N 115.443 -4.536 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 0.799 ' O23' ' C4 ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.032 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . 2.63 89.9 m 91.2 -3.68 0.23 Allowed 'General case' 0 N--CA 1.511 2.598 0 N-CA-C 117.579 2.437 . . . . 0.0 117.579 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 146.54 -60.91 0.47 Allowed Glycine 0 N--CA 1.487 2.084 0 CA-C-N 121.328 1.876 . . . . 0.0 114.55 178.477 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.83 -42.91 12.89 Favored 'General case' 0 N--CA 1.49 1.562 0 N-CA-C 116.992 2.219 . . . . 0.0 116.992 -176.465 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 39.2 mt-10 -59.73 -44.36 93.81 Favored 'General case' 0 CA--C 1.581 2.145 0 CA-C-N 120.706 1.594 . . . . 0.0 112.655 165.925 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.87 -49.16 69.12 Favored 'General case' 0 N--CA 1.492 1.653 0 N-CA-C 113.697 0.999 . . . . 0.0 113.697 166.065 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.55 -42.4 87.79 Favored 'General case' 0 CA--C 1.568 1.662 0 N-CA-C 115.849 1.796 . . . . 0.0 115.849 168.88 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -61.35 -32.7 72.6 Favored 'General case' 0 CA--C 1.575 1.94 0 CA-C-N 120.322 1.419 . . . . 0.0 114.169 168.888 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.2 -46.34 77.62 Favored 'General case' 0 CA--C 1.581 2.17 0 CA-C-N 120.237 1.38 . . . . 0.0 114.473 165.75 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.268 27.5 m170 -54.76 -55.4 30.46 Favored 'General case' 0 N--CA 1.503 2.194 0 C-N-CA 124.347 1.059 . . . . 0.0 112.981 169.617 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.37 -53.64 42.17 Favored 'General case' 0 CA--C 1.563 1.446 0 CA-C-O 116.173 -1.87 . . . . 0.0 114.101 164.176 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -39.99 -45.26 1.87 Allowed 'General case' 0 N--CA 1.519 2.976 0 CA-C-N 121.851 2.114 . . . . 0.0 116.371 171.912 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.46 -75.03 0.09 Allowed 'General case' 0 CA--C 1.571 1.772 0 N-CA-C 112.596 0.591 . . . . 0.0 112.596 166.846 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -41.72 -11.75 0.01 OUTLIER 'General case' 0 CA--C 1.606 3.102 1 N-CA-C 122.687 4.329 . . . . 0.0 122.687 168.726 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . 0.26 42.8 tt0 -100.42 -69.46 0.77 Allowed 'General case' 0 CA--C 1.58 2.131 0 C-N-CA 129.957 3.303 . . . . 0.0 110.532 175.545 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -95.53 -37.42 10.88 Favored 'General case' 0 CA--C 1.583 2.236 0 N-CA-C 117.939 2.57 . . . . 0.0 117.939 172.17 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . 0.454 ' O ' ' N ' ' A' ' 18' ' ' NH2 . . . -74.55 -122.86 0.11 Allowed Glycine 0 N--CA 1.493 2.46 0 C-N-CA 124.865 1.221 . . . . 0.0 115.667 167.766 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . 2.696 80.7 m 54.17 -3.46 0.02 OUTLIER 'General case' 0 N--CA 1.487 1.41 0 N-CA-C 119.333 3.086 . . . . 0.0 119.333 166.133 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . 0.454 ' N ' ' O ' ' A' ' 16' ' ' GLY . . . . . . . . 0 C--N 1.316 -0.867 0 CA-C-N 113.3 -1.773 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.117 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 68.8 m -89.11 -9.07 52.46 Favored 'General case' 0 N--CA 1.504 2.253 0 N-CA-C 117.204 2.298 . . . . 0.0 117.204 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -102.23 -82.25 1.63 Allowed Glycine 0 N--CA 1.493 2.448 0 CA-C-N 122.256 2.298 . . . . 0.0 114.691 175.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -76.49 -37.69 56.43 Favored 'General case' 0 N--CA 1.492 1.647 0 N-CA-C 116.967 2.21 . . . . 0.0 116.967 176.741 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 3.2 mp0 -57.98 -43.8 86.77 Favored 'General case' 0 N--CA 1.496 1.849 0 CA-C-N 119.648 1.113 . . . . 0.0 113.643 168.559 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -59.06 -51.02 71.86 Favored 'General case' 0 N--CA 1.489 1.521 0 CA-C-O 117.248 -1.358 . . . . 0.0 112.148 164.891 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.65 -50.69 72.34 Favored 'General case' 0 CA--C 1.586 2.347 0 CA-C-N 120.74 1.609 . . . . 0.0 114.854 -176.197 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 33.6 ttpt -51.25 -52.22 46.78 Favored 'General case' 0 N--CA 1.495 1.824 0 C-N-CA 126.534 1.934 . . . . 0.0 114.782 167.921 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -56.64 -36.81 69.93 Favored 'General case' 0 CA--C 1.571 1.768 0 N-CA-C 117.376 2.362 . . . . 0.0 117.376 168.252 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.36 68.0 m170 -70.74 -46.47 62.96 Favored 'General case' 0 CA--C 1.576 1.97 0 C-N-CA 124.476 1.11 . . . . 0.0 110.547 -179.886 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.63 -46.65 70.58 Favored 'General case' 0 CA--C 1.569 1.701 0 N-CA-C 114.613 1.338 . . . . 0.0 114.613 163.547 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 7.4 ttpt -54.16 -62.17 1.83 Allowed 'General case' 0 N--CA 1.51 2.529 0 CA-C-N 120.878 1.672 . . . . 0.0 113.323 170.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -26.62 -68.23 0.05 OUTLIER 'General case' 0 CA--C 1.576 1.953 0 N-CA-C 115.56 1.689 . . . . 0.0 115.56 168.213 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -55.65 -34.22 64.76 Favored 'General case' 0 CA--C 1.585 2.295 0 N-CA-C 120.334 3.457 . . . . 0.0 120.334 167.916 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -98.51 72.0 2.03 Favored 'General case' 0 N--CA 1.512 2.642 0 N-CA-C 103.453 -2.795 . . . . 0.0 103.453 170.589 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . 0.307 . . -3.78 64.8 0.0 OUTLIER 'General case' 0 N--CA 1.499 2.013 2 N-CA-C 125.085 5.217 . . . . 0.0 125.085 -161.261 . . . . . . . . 3 2 . 1 . 011 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -101.74 7.0 55.16 Favored Glycine 0 CA--C 1.557 2.714 1 CA-C-N 104.204 -5.907 . . . . 0.0 115.567 162.387 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 42.5 t -6.21 -90.15 0.0 OUTLIER 'General case' 0 CA--C 1.581 2.152 0 N-CA-C 120.233 3.419 . . . . 0.0 120.233 -159.299 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.318 -0.781 0 O-C-N 116.665 -3.772 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 0.76 ' CB ' ' O4 ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.04 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 43.9 t -70.76 -7.81 47.71 Favored 'General case' 0 N--CA 1.515 2.782 0 N-CA-C 117.69 2.478 . . . . 0.0 117.69 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -88.09 -36.59 8.22 Favored Glycine 0 CA--C 1.555 2.535 0 CA-C-N 121.097 1.771 . . . . 0.0 116.431 168.122 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -81.61 -42.54 19.9 Favored 'General case' 0 N--CA 1.489 1.489 0 N-CA-C 117.035 2.235 . . . . 0.0 117.035 -179.297 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 74.3 mm-40 -61.42 -42.71 99.16 Favored 'General case' 0 CA--C 1.581 2.146 0 CA-C-N 120.753 1.615 . . . . 0.0 112.774 166.554 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.89 -48.05 76.3 Favored 'General case' 0 N--CA 1.491 1.608 0 CA-C-O 116.646 -1.645 . . . . 0.0 113.326 165.673 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.59 -41.16 76.51 Favored 'General case' 0 CA--C 1.572 1.817 0 N-CA-C 116.41 2.004 . . . . 0.0 116.41 169.251 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 34.0 ttmt -56.59 -46.92 80.55 Favored 'General case' 0 N--CA 1.501 2.099 0 CA-C-N 119.949 1.249 . . . . 0.0 113.695 169.128 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.71 -39.85 92.95 Favored 'General case' 0 CA--C 1.572 1.816 0 N-CA-C 115.353 1.612 . . . . 0.0 115.353 166.63 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.257 36.3 m170 -57.49 -55.0 40.53 Favored 'General case' 0 N--CA 1.495 1.812 0 CA-C-O 116.316 -1.802 . . . . 0.0 113.75 169.541 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -50.27 -51.04 48.19 Favored 'General case' 0 CA--C 1.574 1.868 0 CA-C-N 122.212 2.278 . . . . 0.0 116.102 164.933 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 29.9 tptt -61.96 -40.21 94.77 Favored 'General case' 0 N--CA 1.499 2.02 0 N-CA-C 116.061 1.874 . . . . 0.0 116.061 178.116 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.09 -69.09 0.3 Allowed 'General case' 0 CA--C 1.571 1.778 0 CA-C-O 117.395 -1.288 . . . . 0.0 110.325 166.605 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -30.81 -32.68 0.01 OUTLIER 'General case' 0 N--CA 1.513 2.72 0 N-CA-C 120.359 3.466 . . . . 0.0 120.359 168.314 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -74.69 -70.36 0.41 Allowed 'General case' 0 CA--C 1.593 2.624 0 C-N-CA 125.123 1.369 . . . . 0.0 112.261 165.411 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -92.57 -49.56 6.05 Favored 'General case' 0 CA--C 1.586 2.349 0 N-CA-C 117.522 2.415 . . . . 0.0 117.522 177.211 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -75.11 -125.68 0.16 Allowed Glycine 0 N--CA 1.497 2.744 0 C-N-CA 124.703 1.144 . . . . 0.0 114.425 166.796 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . 0.828 ' SG ' ' N ' ' A' ' 18' ' ' NH2 . 0.5 OUTLIER -160.92 -147.55 0.15 Allowed 'General case' 0 CA--C 1.555 1.154 0 CA-C-O 125.129 2.395 . . . . 0.0 112.914 165.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . 0.828 ' N ' ' SG ' ' A' ' 17' ' ' CYS . . . . . . . . 0 C--N 1.316 -0.864 0 CA-C-N 112.859 -1.973 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.032 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 42.4 t -83.76 -17.78 40.01 Favored 'General case' 0 N--CA 1.508 2.474 0 N-CA-C 117.55 2.426 . . . . 0.0 117.55 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -84.54 -3.59 88.29 Favored Glycine 0 CA--C 1.553 2.41 0 N-CA-C 119.175 2.43 . . . . 0.0 119.175 176.405 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -88.58 -50.2 6.42 Favored 'General case' 0 N--CA 1.494 1.76 0 CA-C-N 122.28 3.04 . . . . 0.0 115.982 -179.837 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 16.1 tp10 -61.02 -35.27 76.42 Favored 'General case' 0 N--CA 1.509 2.525 0 CA-C-N 121.316 1.871 . . . . 0.0 112.891 166.266 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.54 -54.15 49.24 Favored 'General case' 0 N--CA 1.488 1.433 0 CA-C-O 116.956 -1.497 . . . . 0.0 111.042 163.385 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.03 -48.17 76.47 Favored 'General case' 0 CA--C 1.587 2.379 0 CA-C-N 121.175 1.807 . . . . 0.0 114.884 -176.398 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . 0.256 76.5 tttt -54.25 -50.1 67.99 Favored 'General case' 0 CA--C 1.573 1.838 0 C-N-CA 126.684 1.993 . . . . 0.0 114.069 168.284 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -58.05 -36.16 72.36 Favored 'General case' 0 CA--C 1.57 1.736 0 N-CA-C 116.241 1.941 . . . . 0.0 116.241 166.25 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . . 64.1 m170 -67.47 -54.29 21.47 Favored 'General case' 0 CA--C 1.564 1.51 0 C-N-CA 125.161 1.384 . . . . 0.0 109.911 -178.741 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -51.73 -50.34 60.78 Favored 'General case' 0 CA--C 1.572 1.809 0 N-CA-C 115.432 1.641 . . . . 0.0 115.432 165.084 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 30.8 ttmt -55.59 -46.29 77.3 Favored 'General case' 0 N--CA 1.504 2.226 0 N-CA-C 115.581 1.697 . . . . 0.0 115.581 175.786 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.63 -76.78 0.05 Allowed 'General case' 0 CA--C 1.563 1.476 0 CA-C-O 117.691 -1.147 . . . . 0.0 111.879 167.68 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -24.78 -37.47 0.01 OUTLIER 'General case' 0 N--CA 1.505 2.307 0 N-CA-C 121.33 3.826 . . . . 0.0 121.33 169.243 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 19.0 mm-40 -77.07 -65.33 0.96 Allowed 'General case' 0 CA--C 1.593 2.629 0 C-N-CA 124.976 1.31 . . . . 0.0 112.833 167.018 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -91.14 -57.15 2.89 Favored 'General case' 0 CA--C 1.586 2.34 0 N-CA-C 117.585 2.439 . . . . 0.0 117.585 174.003 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -68.75 -126.95 0.03 OUTLIER Glycine 0 N--CA 1.5 2.936 0 O-C-N 120.987 -1.07 . . . . 0.0 115.02 166.481 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -161.83 156.29 22.48 Favored 'General case' 0 CA--C 1.575 1.938 0 CA-C-O 125.771 2.701 . . . . 0.0 114.172 167.804 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.319 -0.737 1 O-C-N 115.864 -4.273 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 0.799 ' O6 ' ' N ' ' A' ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.185 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.472 ' HA ' H112 ' A' ' 20' ' ' PC3 . 43.2 t -83.88 -21.69 31.88 Favored 'General case' 0 N--CA 1.51 2.555 0 N-CA-C 117.37 2.359 . . . . 0.0 117.37 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -100.81 -72.36 0.98 Allowed Glycine 0 N--CA 1.491 2.332 0 CA-C-N 122.028 2.195 . . . . 0.0 115.182 178.682 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.22 -39.36 23.2 Favored 'General case' 0 N--CA 1.49 1.541 0 N-CA-C 117.36 2.356 . . . . 0.0 117.36 -177.634 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 33.8 mm-40 -59.04 -44.8 91.83 Favored 'General case' 0 CA--C 1.578 2.047 0 CA-C-N 120.357 1.435 . . . . 0.0 113.928 167.144 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -58.07 -48.54 79.81 Favored 'General case' 0 N--CA 1.489 1.496 0 N-CA-C 113.74 1.015 . . . . 0.0 113.74 167.316 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.0 -40.7 73.75 Favored 'General case' 0 CA--C 1.571 1.774 0 N-CA-C 116.198 1.925 . . . . 0.0 116.198 168.57 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.37 -47.18 76.17 Favored 'General case' 0 N--CA 1.501 2.089 0 CA-C-N 120.022 1.283 . . . . 0.0 114.267 168.901 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.36 -46.26 90.59 Favored 'General case' 0 CA--C 1.575 1.908 0 N-CA-C 115.83 1.789 . . . . 0.0 115.83 167.249 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . 0.259 32.4 m170 -55.58 -52.64 63.07 Favored 'General case' 0 CA--C 1.578 2.019 0 N-CA-C 114.673 1.36 . . . . 0.0 114.673 171.289 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -53.51 -50.08 66.17 Favored 'General case' 0 CA--C 1.564 1.49 0 N-CA-C 115.544 1.683 . . . . 0.0 115.544 164.903 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.2 tptp -49.85 -46.9 51.82 Favored 'General case' 0 N--CA 1.507 2.417 0 N-CA-C 115.472 1.656 . . . . 0.0 115.472 175.855 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.01 -75.4 0.05 Allowed 'General case' 0 CA--C 1.575 1.933 0 C-N-CA 123.661 0.784 . . . . 0.0 112.829 167.838 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -41.59 -13.53 0.01 OUTLIER 'General case' 0 CA--C 1.58 2.132 0 N-CA-C 120.853 3.649 . . . . 0.0 120.853 168.426 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -83.04 -61.45 1.86 Allowed 'General case' 0 N--CA 1.499 1.98 0 C-N-CA 124.565 1.146 . . . . 0.0 109.985 170.311 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -91.96 55.7 2.71 Favored 'General case' 0 CA--C 1.573 1.859 0 O-C-N 121.568 -0.707 . . . . 0.0 110.521 166.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -10.41 76.11 0.0 OUTLIER Glycine 1 N--CA 1.516 4.019 1 CA-C-O 128.926 4.626 . . . . 0.0 119.829 -163.349 . . . . . . . . 3 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 38.9 t 61.72 -45.06 0.15 Allowed 'General case' 0 CA--C 1.542 0.643 1 CA-C-N 102.976 -6.612 . . . . 0.0 112.679 -166.662 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.315 -0.896 0 CA-C-N 113.507 -1.679 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.222 -0.377 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . 2.636 90.7 m 80.99 13.5 0.72 Allowed 'General case' 0 N--CA 1.508 2.433 0 O-C-N 118.512 -2.618 . . . . 0.0 117.559 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 133.04 -61.14 0.66 Allowed Glycine 0 N--CA 1.49 2.25 0 CA-C-N 120.977 1.717 . . . . 0.0 115.129 -178.901 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -79.29 -44.34 21.87 Favored 'General case' 0 N--CA 1.488 1.43 0 N-CA-C 116.268 1.951 . . . . 0.0 116.268 177.048 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . 0.304 20.2 mm-40 -63.79 -29.8 70.96 Favored 'General case' 0 CA--C 1.576 1.965 0 CA-C-N 121.492 1.951 . . . . 0.0 113.996 167.631 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -60.86 -51.49 69.06 Favored 'General case' 0 N--CA 1.493 1.678 0 O-C-N 120.244 -1.535 . . . . 0.0 111.098 162.45 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.63 -49.35 75.23 Favored 'General case' 0 CA--C 1.593 2.623 0 N-CA-C 114.538 1.31 . . . . 0.0 114.538 -179.278 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 6.7 tptt -50.71 -51.88 45.58 Favored 'General case' 0 N--CA 1.498 1.939 0 C-N-CA 127.39 2.276 . . . . 0.0 114.322 166.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -55.62 -37.3 67.98 Favored 'General case' 0 CA--C 1.563 1.465 0 N-CA-C 115.99 1.848 . . . . 0.0 115.99 167.323 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . 0.277 65.5 m170 -67.28 -46.69 72.88 Favored 'General case' 0 CA--C 1.569 1.692 0 C-N-CA 124.105 0.962 . . . . 0.0 111.397 179.597 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -56.88 -51.44 69.07 Favored 'General case' 0 CA--C 1.579 2.094 0 N-CA-C 115.445 1.646 . . . . 0.0 115.445 164.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 8.0 tmtt? -55.29 -43.45 74.8 Favored 'General case' 0 N--CA 1.508 2.465 0 N-CA-C 115.786 1.773 . . . . 0.0 115.786 173.135 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.53 -67.91 0.37 Allowed 'General case' 0 CA--C 1.572 1.804 0 C-N-CA 123.787 0.835 . . . . 0.0 111.117 167.371 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -34.78 -28.65 0.01 OUTLIER 'General case' 0 N--CA 1.511 2.587 0 N-CA-C 119.926 3.306 . . . . 0.0 119.926 168.272 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 1.8 tm-20 -73.81 -72.06 0.29 Allowed 'General case' 0 CA--C 1.592 2.564 0 C-N-CA 126.042 1.737 . . . . 0.0 111.537 164.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -96.42 -47.02 6.14 Favored 'General case' 0 CA--C 1.585 2.311 0 N-CA-C 117.721 2.489 . . . . 0.0 117.721 176.363 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -75.83 -119.71 0.13 Allowed Glycine 0 N--CA 1.495 2.586 0 N-CA-C 116.467 1.347 . . . . 0.0 116.467 167.821 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 21.5 p -157.06 154.64 29.83 Favored 'General case' 0 CA--C 1.572 1.825 0 CA-C-O 122.728 1.251 . . . . 0.0 112.763 167.202 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.318 -0.792 0 O-C-N 116.554 -3.841 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 1.294 ' CB ' ' O4 ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.053 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 19.6 t -92.5 -1.72 56.76 Favored 'General case' 0 N--CA 1.511 2.577 0 N-CA-C 116.826 2.158 . . . . 0.0 116.826 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -169.14 85.71 0.09 OUTLIER Glycine 0 CA--C 1.541 1.661 0 CA-C-N 121.678 2.035 . . . . 0.0 112.517 -169.395 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -70.56 -31.85 69.05 Favored 'General case' 0 CA--C 1.571 1.757 0 N-CA-C 116.679 2.103 . . . . 0.0 116.679 169.627 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 47.9 tp10 -62.69 -46.08 89.81 Favored 'General case' 0 N--CA 1.503 2.222 0 O-C-N 121.266 -0.896 . . . . 0.0 112.934 166.485 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.02 -48.46 75.91 Favored 'General case' 0 N--CA 1.491 1.612 0 CA-C-O 116.933 -1.508 . . . . 0.0 112.551 165.797 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -56.1 -40.56 73.87 Favored 'General case' 0 CA--C 1.571 1.752 0 N-CA-C 116.916 2.191 . . . . 0.0 116.916 169.344 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 32.2 ttpt -57.42 -46.9 83.02 Favored 'General case' 0 N--CA 1.503 2.21 0 CA-C-N 119.84 1.2 . . . . 0.0 113.454 168.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -59.19 -41.65 89.01 Favored 'General case' 0 CA--C 1.569 1.696 0 N-CA-C 115.735 1.754 . . . . 0.0 115.735 166.501 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' HIS . . . . . . . . . . . . . 29.5 m170 -55.49 -59.25 5.08 Favored 'General case' 0 N--CA 1.498 1.944 0 CA-C-O 116.504 -1.712 . . . . 0.0 113.031 169.896 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -45.9 -51.66 12.81 Favored 'General case' 0 CA--C 1.574 1.875 0 CA-C-N 122.286 2.312 . . . . 0.0 116.675 165.792 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -60.49 -44.61 95.77 Favored 'General case' 0 N--CA 1.5 2.059 0 N-CA-C 115.072 1.508 . . . . 0.0 115.072 177.766 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.0 -77.44 0.04 OUTLIER 'General case' 0 CA--C 1.564 1.499 0 CA-C-O 116.668 -1.634 . . . . 0.0 110.733 167.105 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -22.3 -38.92 0.0 OUTLIER 'General case' 0 N--CA 1.512 2.672 0 N-CA-C 120.4 3.482 . . . . 0.0 120.4 167.556 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 2.6 tm-20 -77.1 -86.7 0.05 Allowed 'General case' 0 CA--C 1.592 2.569 0 C-N-CA 125.076 1.35 . . . . 0.0 110.458 165.113 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . 2.444 . . -65.15 -48.27 74.12 Favored 'General case' 0 N--CA 1.523 3.224 0 C-N-CA 128.324 2.65 . . . . 0.0 113.106 -173.84 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . . . . . . . . . . . -82.61 -129.38 1.31 Allowed Glycine 0 N--CA 1.489 2.196 0 CA-C-N 112.779 -2.01 . . . . 0.0 115.346 169.437 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -167.56 105.31 0.52 Allowed 'General case' 0 CA--C 1.549 0.932 0 CA-C-O 123.566 1.65 . . . . 0.0 107.332 167.487 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' NH2 . . . . . 0.547 ' N ' ' O1 ' ' A' ' 20' ' ' PC3 . . . . . . . . 0 C--N 1.316 -0.87 0 CA-C-N 113.609 -1.632 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 0' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.259 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 1' ' ' CYS . . . . . . . . . . . . . 56.0 m -86.15 -13.5 46.89 Favored 'General case' 0 N--CA 1.505 2.316 0 O-C-N 116.589 -3.82 . . . . 0.0 116.36 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -76.93 -33.35 46.2 Favored Glycine 0 N--CA 1.499 2.846 0 CA-C-N 122.086 2.221 . . . . 0.0 118.596 177.378 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -73.86 -39.04 64.25 Favored 'General case' 0 CA--C 1.569 1.698 0 CA-C-N 120.143 1.971 . . . . 0.0 115.925 169.273 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 4' ' ' GLU . . . . . . . . . . . . . 45.2 mm-40 -61.92 -40.69 96.35 Favored 'General case' 0 N--CA 1.492 1.673 0 CA-C-N 119.672 1.124 . . . . 0.0 113.329 167.529 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.79 -51.72 67.85 Favored 'General case' 0 N--CA 1.485 1.296 0 CA-C-O 116.96 -1.495 . . . . 0.0 111.758 163.769 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.25 -48.0 79.97 Favored 'General case' 0 CA--C 1.586 2.346 0 CA-C-N 121.097 1.772 . . . . 0.0 114.677 -175.053 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 1.7 tmmm? -55.57 -50.15 70.83 Favored 'General case' 0 CA--C 1.572 1.797 0 C-N-CA 126.039 1.736 . . . . 0.0 114.336 168.39 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 8' ' ' ALA . . . . . . . . . . . . . . . -57.33 -35.19 69.58 Favored 'General case' 0 CA--C 1.571 1.785 0 N-CA-C 116.186 1.921 . . . . 0.0 116.186 166.786 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 9' ' ' HIS . . . . . . . . . . . . . 56.1 m170 -68.25 -52.17 36.99 Favored 'General case' 0 CA--C 1.566 1.574 0 C-N-CA 124.867 1.267 . . . . 0.0 110.521 -178.332 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -52.81 -50.1 64.32 Favored 'General case' 0 CA--C 1.572 1.808 0 N-CA-C 115.426 1.639 . . . . 0.0 115.426 164.658 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 11' ' ' LYS . . . . . . . . . . . . . 42.1 tptt -61.74 -39.36 91.31 Favored 'General case' 0 N--CA 1.5 2.065 0 N-CA-C 115.911 1.819 . . . . 0.0 115.911 177.328 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -60.7 -70.09 0.19 Allowed 'General case' 0 CA--C 1.568 1.666 0 C-N-CA 123.757 0.823 . . . . 0.0 111.028 166.277 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -31.88 -32.49 0.01 OUTLIER 'General case' 0 CA--C 1.589 2.476 0 N-CA-C 120.184 3.402 . . . . 0.0 120.184 168.454 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 14' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -76.42 -72.08 0.35 Allowed 'General case' 0 CA--C 1.593 2.627 0 C-N-CA 125.08 1.352 . . . . 0.0 112.551 165.734 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 15' ' ' ALA . . . . . . . . . . . . . . . -91.21 -45.71 8.48 Favored 'General case' 0 N--CA 1.504 2.227 0 N-CA-C 117.517 2.414 . . . . 0.0 117.517 178.46 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 16' ' ' GLY . . . . . . . . . . . . . . . -74.25 -126.2 0.14 Allowed Glycine 0 N--CA 1.495 2.621 0 C-N-CA 124.602 1.096 . . . . 0.0 113.381 166.473 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 17' ' ' CYS . . . . . . . . . . . . . 2.2 p -158.61 -50.06 0.06 Allowed 'General case' 0 CA--C 1.568 1.669 0 N-CA-C 114.041 1.126 . . . . 0.0 114.041 165.653 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 18' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.321 -0.634 1 O-C-N 115.625 -4.422 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' PC3 . . . . . 0.831 ' C6C' ' O4 ' ' A' ' 20' ' ' PC3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 stop_ save_