data_1bfz_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 1bfz _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.198 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.272 45.7 m 77.61 -58.48 0.48 Allowed 'General case' 0 C--N 1.376 1.759 0 C-N-CA 126.004 1.722 . . . . 0.0 111.007 . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 89.6 m-85 -79.29 144.24 34.48 Favored 'General case' 0 CA--C 1.574 1.898 0 CA-C-N 115.205 -0.907 . . . . 0.0 111.551 173.522 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 46.6 t -89.03 78.35 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.2 0 N-CA-C 105.64 -1.985 . . . . 0.0 105.64 179.727 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.55 56.84 4.17 Favored 'General case' 0 C--N 1.388 2.245 0 O-C-N 121.464 -0.772 . . . . 0.0 109.729 -176.643 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.107 0 CA-C-O 125.871 2.748 . . . . 0.0 110.692 179.845 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.14 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 26.6 m -85.85 54.61 3.19 Favored 'General case' 0 CA--C 1.584 2.265 0 C-N-CA 122.452 0.301 . . . . 0.0 110.512 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 29.6 m-85 -141.3 155.09 46.01 Favored 'General case' 0 C--N 1.387 2.22 0 N-CA-C 114.081 1.141 . . . . 0.0 114.081 -162.315 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.6 m -76.61 121.82 29.63 Favored 'Isoleucine or valine' 0 CA--C 1.585 2.304 0 N-CA-C 108.202 -1.036 . . . . 0.0 108.202 168.266 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 39.0 mmtm -86.28 64.08 8.36 Favored 'General case' 0 C--N 1.392 2.44 0 O-C-N 120.196 -1.565 . . . . 0.0 108.405 -174.579 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.101 0 CA-C-O 126.008 2.814 . . . . 0.0 110.73 -178.439 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.173 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.275 42.4 m 78.15 -56.49 0.48 Allowed 'General case' 0 C--N 1.376 1.759 0 C-N-CA 125.812 1.645 . . . . 0.0 111.297 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 84.7 m-85 -77.16 142.44 39.66 Favored 'General case' 0 CA--C 1.575 1.927 0 CA-C-O 122.132 0.968 . . . . 0.0 111.426 176.375 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 2.9 m -86.26 79.29 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.386 2.162 0 CA-C-O 122.699 1.238 . . . . 0.0 108.014 -176.305 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.3 mmmt -82.02 52.22 1.93 Allowed 'General case' 0 CA--C 1.581 2.136 0 CA-C-N 115.076 -0.966 . . . . 0.0 108.84 178.115 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.386 2.165 0 CA-C-O 125.931 2.777 . . . . 0.0 110.698 179.545 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.122 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.307 71.0 m 77.39 -50.86 0.54 Allowed 'General case' 0 C--N 1.376 1.755 0 C-N-CA 126.117 1.767 . . . . 0.0 112.336 . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 49.7 m-85 -107.03 156.76 18.4 Favored 'General case' 0 CA--C 1.572 1.796 0 C-N-CA 124.631 1.172 . . . . 0.0 113.658 -170.805 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 6.3 p -85.29 115.83 27.64 Favored 'Isoleucine or valine' 0 CA--C 1.584 2.256 0 N-CA-C 107.637 -1.245 . . . . 0.0 107.637 170.907 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -85.01 68.45 10.56 Favored 'General case' 0 C--N 1.392 2.43 0 O-C-N 120.156 -1.59 . . . . 0.0 108.062 -176.736 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.091 0 CA-C-O 125.932 2.777 . . . . 0.0 110.735 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.222 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.272 40.0 m 78.36 -56.21 0.47 Allowed 'General case' 0 C--N 1.376 1.75 0 C-N-CA 125.826 1.65 . . . . 0.0 111.351 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 84.4 m-85 -75.8 143.46 41.89 Favored 'General case' 0 CA--C 1.577 1.984 0 CA-C-O 122.137 0.97 . . . . 0.0 111.362 177.201 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 54.4 t -103.36 85.97 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.386 2.189 0 N-CA-C 106.448 -1.686 . . . . 0.0 106.448 -171.568 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.8 mppt? -81.55 69.96 8.32 Favored 'General case' 0 C--N 1.391 2.371 0 N-CA-C 107.799 -1.186 . . . . 0.0 107.799 177.368 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.108 0 CA-C-O 125.893 2.758 . . . . 0.0 110.825 -176.948 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.163 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.273 41.1 m 77.56 -51.02 0.53 Allowed 'General case' 0 C--N 1.376 1.742 0 C-N-CA 125.94 1.696 . . . . 0.0 112.384 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 41.2 m-85 -119.04 153.28 34.97 Favored 'General case' 0 CA--C 1.571 1.786 0 C-N-CA 125.081 1.353 . . . . 0.0 112.98 -172.557 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.7 p -85.19 72.37 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.209 0 N-CA-C 106.848 -1.538 . . . . 0.0 106.848 174.607 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.61 49.4 1.78 Allowed 'General case' 0 C--N 1.385 2.114 0 O-C-N 121.563 -0.711 . . . . 0.0 110.63 -175.588 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.123 0 CA-C-O 125.851 2.738 . . . . 0.0 110.612 178.702 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.161 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.252 20.3 t 76.63 -49.69 0.57 Allowed 'General case' 0 C--N 1.378 1.84 0 C-N-CA 125.756 1.623 . . . . 0.0 112.512 . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 43.9 m-85 -124.56 154.69 40.25 Favored 'General case' 0 CA--C 1.572 1.805 0 C-N-CA 125.111 1.364 . . . . 0.0 113.401 -171.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 78.6 t -102.01 115.13 43.29 Favored 'Isoleucine or valine' 0 CA--C 1.585 2.321 0 N-CA-C 107.603 -1.258 . . . . 0.0 107.603 -179.532 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.573 ' NZ ' ' H ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -83.94 69.87 10.35 Favored 'General case' 0 C--N 1.391 2.375 0 O-C-N 120.359 -1.463 . . . . 0.0 108.185 -176.209 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.101 0 CA-C-O 124.192 1.949 . . . . 0.0 113.233 -179.516 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.154 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.273 38.5 m 78.03 -49.62 0.49 Allowed 'General case' 0 C--N 1.377 1.765 0 C-N-CA 125.889 1.675 . . . . 0.0 112.537 . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 43.3 m-85 -118.04 157.56 26.59 Favored 'General case' 0 CA--C 1.573 1.831 0 C-N-CA 124.838 1.255 . . . . 0.0 113.612 -171.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 4.1 p -99.99 109.87 25.83 Favored 'Isoleucine or valine' 0 CA--C 1.581 2.161 0 N-CA-C 107.254 -1.388 . . . . 0.0 107.254 174.006 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.5 mptt -86.17 67.09 9.86 Favored 'General case' 0 C--N 1.391 2.391 0 O-C-N 120.248 -1.532 . . . . 0.0 108.11 -174.897 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.102 0 CA-C-O 124.273 1.987 . . . . 0.0 113.12 -179.425 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.186 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.271 42.0 m 77.44 -55.14 0.53 Allowed 'General case' 0 C--N 1.377 1.771 0 C-N-CA 125.859 1.664 . . . . 0.0 111.326 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 60.6 m-85 -88.95 168.88 12.02 Favored 'General case' 0 CA--C 1.574 1.882 0 C-N-CA 124.734 1.214 . . . . 0.0 113.933 176.753 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 4.5 p -75.58 99.37 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.23 0 N-CA-C 106.769 -1.567 . . . . 0.0 106.769 174.836 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.3 mmmp? -85.31 65.66 9.32 Favored 'General case' 0 C--N 1.393 2.492 0 O-C-N 120.658 -1.276 . . . . 0.0 108.199 -174.63 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.078 0 CA-C-O 124.228 1.966 . . . . 0.0 113.168 -178.796 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.242 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.35 85.9 p 106.65 -109.25 0.0 OUTLIER 'General case' 0 CA--C 1.585 2.309 0 C-N-CA 126.994 2.118 . . . . 0.0 107.03 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 59.2 m-85 -81.58 169.14 17.42 Favored 'General case' 0 C--N 1.382 2.003 0 O-C-N 120.589 -1.32 . . . . 0.0 113.723 -179.184 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 23.4 t -83.63 67.45 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.388 2.254 0 N-CA-C 106.719 -1.586 . . . . 0.0 106.719 177.306 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.17 54.96 2.47 Favored 'General case' 0 C--N 1.382 1.987 0 C-N-CA 124.086 0.955 . . . . 0.0 109.044 -179.018 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.144 0 CA-C-O 125.837 2.732 . . . . 0.0 110.59 -179.844 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.14 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.27 42.2 m 78.44 -56.74 0.46 Allowed 'General case' 0 C--N 1.376 1.725 0 C-N-CA 125.958 1.703 . . . . 0.0 111.195 . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 88.6 m-85 -78.77 148.12 33.09 Favored 'General case' 0 CA--C 1.575 1.932 0 CA-C-N 115.273 -0.876 . . . . 0.0 112.009 173.937 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 57.4 t -83.28 88.68 2.2 Favored 'Isoleucine or valine' 0 C--N 1.388 2.245 0 N-CA-C 105.86 -1.904 . . . . 0.0 105.86 -178.355 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 22.1 mttm -85.98 67.19 9.92 Favored 'General case' 0 C--N 1.389 2.3 0 N-CA-C 107.856 -1.164 . . . . 0.0 107.856 -175.14 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.085 0 CA-C-O 125.954 2.788 . . . . 0.0 110.872 -177.088 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.19 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.383 84.1 p 85.4 -110.32 0.01 OUTLIER 'General case' 0 CA--C 1.583 2.217 0 C-N-CA 125.69 1.596 . . . . 0.0 108.088 . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 56.4 m-85 -84.22 156.76 21.87 Favored 'General case' 0 C--N 1.383 2.028 0 O-C-N 120.472 -1.393 . . . . 0.0 113.525 -175.81 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 62.7 t -82.09 91.93 2.3 Favored 'Isoleucine or valine' 0 C--N 1.387 2.201 0 N-CA-C 105.722 -1.955 . . . . 0.0 105.722 178.864 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 22.2 mttp -84.5 68.01 10.14 Favored 'General case' 0 C--N 1.39 2.339 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -175.287 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.095 0 CA-C-O 125.972 2.796 . . . . 0.0 110.913 -177.03 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.23 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.382 68.0 p 93.54 -109.01 0.0 OUTLIER 'General case' 0 CA--C 1.586 2.36 0 C-N-CA 126.145 1.778 . . . . 0.0 108.059 . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 77.9 m-85 -109.3 141.17 41.99 Favored 'General case' 0 C--N 1.381 1.942 0 O-C-N 120.912 -1.118 . . . . 0.0 112.05 -172.811 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 18.0 m -80.36 151.99 4.56 Favored 'Isoleucine or valine' 0 C--N 1.385 2.138 0 O-C-N 120.811 -1.18 . . . . 0.0 112.529 175.748 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.585 ' NZ ' ' H ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -87.15 68.4 9.93 Favored 'General case' 0 C--N 1.387 2.219 0 N-CA-C 107.734 -1.21 . . . . 0.0 107.734 -173.037 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.091 0 CA-C-O 124.184 1.945 . . . . 0.0 113.265 -177.091 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.205 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.372 82.6 p 89.2 -107.64 0.01 OUTLIER 'General case' 0 CA--C 1.583 2.238 0 C-N-CA 125.952 1.701 . . . . 0.0 107.876 . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 66.6 m-85 -85.38 160.47 19.76 Favored 'General case' 0 C--N 1.382 2.006 0 O-C-N 120.64 -1.288 . . . . 0.0 113.765 -176.664 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 5.1 p -80.9 88.33 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.388 2.276 0 N-CA-C 106.747 -1.575 . . . . 0.0 106.747 177.886 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 20.0 mttm -86.02 66.86 9.78 Favored 'General case' 0 C--N 1.39 2.327 0 N-CA-C 107.918 -1.142 . . . . 0.0 107.918 -174.719 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.117 0 CA-C-O 125.941 2.781 . . . . 0.0 110.867 -176.727 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.116 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 47.6 p -85.58 56.64 4.05 Favored 'General case' 0 C--N 1.377 1.782 0 CA-C-O 121.22 0.534 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 11.6 m-85 75.2 177.66 0.21 Allowed 'General case' 0 C--N 1.391 2.4 0 N-CA-C 115.394 1.627 . . . . 0.0 115.394 156.006 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 75.5 t -76.75 117.06 20.91 Favored 'Isoleucine or valine' 0 CA--C 1.587 2.375 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -177.2 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 43.2 mmtm -80.24 71.75 7.04 Favored 'General case' 0 C--N 1.393 2.479 0 O-C-N 120.626 -1.296 . . . . 0.0 108.517 -179.1 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.081 0 CA-C-O 124.209 1.956 . . . . 0.0 113.201 179.593 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.169 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.266 25.7 m 79.48 -45.29 0.33 Allowed 'General case' 0 C--N 1.376 1.74 0 C-N-CA 125.92 1.688 . . . . 0.0 112.94 . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 30.0 m-85 -114.06 172.74 6.82 Favored 'General case' 0 CA--C 1.572 1.825 0 N-CA-C 114.696 1.369 . . . . 0.0 114.696 -169.409 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 90.4 t -70.2 108.16 2.17 Favored 'Isoleucine or valine' 0 CA--C 1.586 2.34 0 N-CA-C 106.071 -1.826 . . . . 0.0 106.071 168.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 30.2 mmmt -86.67 66.72 9.6 Favored 'General case' 0 C--N 1.394 2.53 0 O-C-N 120.629 -1.294 . . . . 0.0 108.294 -170.653 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.077 0 CA-C-O 124.244 1.973 . . . . 0.0 113.229 -179.242 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.167 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 20.1 t 76.33 -49.31 0.58 Allowed 'General case' 0 C--N 1.378 1.823 0 C-N-CA 125.997 1.719 . . . . 0.0 112.687 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 43.3 m-85 -124.92 162.76 23.72 Favored 'General case' 0 CA--C 1.569 1.695 0 C-N-CA 125.307 1.443 . . . . 0.0 113.749 -172.173 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 38.3 t -84.11 71.92 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.206 0 N-CA-C 106.117 -1.809 . . . . 0.0 106.117 176.819 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.08 53.82 2.79 Favored 'General case' 0 C--N 1.385 2.142 0 C-N-CA 123.333 0.653 . . . . 0.0 109.875 -175.167 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.143 0 CA-C-O 124.26 1.981 . . . . 0.0 113.038 177.797 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.207 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.27 41.1 m 77.6 -55.53 0.52 Allowed 'General case' 0 C--N 1.378 1.831 0 C-N-CA 125.94 1.696 . . . . 0.0 111.27 . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 64.6 m-85 -85.97 169.47 13.2 Favored 'General case' 0 CA--C 1.573 1.849 0 C-N-CA 124.51 1.124 . . . . 0.0 113.851 174.607 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 83.9 t -76.1 98.59 1.7 Allowed 'Isoleucine or valine' 0 CA--C 1.585 2.298 0 N-CA-C 106.083 -1.821 . . . . 0.0 106.083 176.819 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 14.2 mmmm -85.96 67.31 9.96 Favored 'General case' 0 C--N 1.394 2.502 0 O-C-N 120.839 -1.163 . . . . 0.0 107.98 -174.146 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.386 2.153 0 CA-C-O 125.957 2.789 . . . . 0.0 110.833 -178.0 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.175 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.8 t 76.4 -43.52 0.46 Allowed 'General case' 0 C--N 1.377 1.803 0 C-N-CA 125.751 1.62 . . . . 0.0 113.427 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 49.1 m-85 -127.04 157.5 39.43 Favored 'General case' 0 CA--C 1.571 1.765 0 N-CA-C 114.047 1.128 . . . . 0.0 114.047 -168.704 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.7 p -71.71 133.04 32.56 Favored 'Isoleucine or valine' 0 C--N 1.39 2.35 0 C-N-CA 119.331 -0.948 . . . . 0.0 109.32 170.327 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -86.16 69.21 10.47 Favored 'General case' 0 C--N 1.39 2.334 0 O-C-N 120.625 -1.297 . . . . 0.0 107.757 -174.894 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.068 0 CA-C-O 124.211 1.957 . . . . 0.0 113.244 -177.987 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.187 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.389 82.3 p 91.5 -110.57 0.0 OUTLIER 'General case' 0 CA--C 1.584 2.262 0 C-N-CA 126.244 1.817 . . . . 0.0 108.065 . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 57.8 m-85 -91.35 169.82 10.48 Favored 'General case' 0 C--N 1.381 1.936 0 N-CA-C 114.63 1.345 . . . . 0.0 114.63 -175.912 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 67.5 t -75.46 103.38 3.09 Favored 'Isoleucine or valine' 0 CA--C 1.584 2.288 0 N-CA-C 106.353 -1.721 . . . . 0.0 106.353 179.347 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 71.8 mmtt -82.31 70.53 9.27 Favored 'General case' 0 C--N 1.394 2.535 0 O-C-N 120.753 -1.217 . . . . 0.0 108.165 -173.464 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.387 2.234 0 CA-C-O 123.906 1.812 . . . . 0.0 110.584 -172.632 . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.227 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.38 77.4 p 95.82 -109.58 0.0 OUTLIER 'General case' 0 CA--C 1.585 2.312 0 C-N-CA 126.383 1.873 . . . . 0.0 107.972 . . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 79.0 m-85 -96.32 139.63 32.17 Favored 'General case' 0 CA--C 1.577 1.981 0 O-C-N 120.783 -1.198 . . . . 0.0 111.849 -173.234 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.6 p -97.37 134.48 35.14 Favored 'Isoleucine or valine' 0 C--N 1.386 2.169 0 O-C-N 121.224 -0.922 . . . . 0.0 109.899 175.373 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.591 ' NZ ' ' H ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -85.95 67.79 10.12 Favored 'General case' 0 C--N 1.39 2.33 0 O-C-N 120.586 -1.322 . . . . 0.0 107.791 -174.429 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.128 0 CA-C-O 125.961 2.791 . . . . 0.0 110.847 -176.837 . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.204 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.366 81.8 p 85.46 -110.4 0.01 OUTLIER 'General case' 0 CA--C 1.585 2.327 0 C-N-CA 125.747 1.619 . . . . 0.0 107.947 . . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 57.3 m-85 -82.02 156.46 24.63 Favored 'General case' 0 C--N 1.382 2.017 0 O-C-N 120.508 -1.37 . . . . 0.0 112.797 -178.876 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 43.1 t -85.63 76.27 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.388 2.267 0 N-CA-C 106.133 -1.803 . . . . 0.0 106.133 -178.848 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.03 52.6 2.44 Favored 'General case' 0 C--N 1.384 2.106 0 C-N-CA 123.613 0.765 . . . . 0.0 110.014 -176.119 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.131 0 CA-C-O 124.261 1.981 . . . . 0.0 113.005 178.265 . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.187 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.271 40.0 m 78.15 -55.88 0.49 Allowed 'General case' 0 C--N 1.376 1.742 0 C-N-CA 125.838 1.655 . . . . 0.0 111.352 . . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 89.6 m-85 -78.93 141.93 37.15 Favored 'General case' 0 CA--C 1.577 2.006 0 CA-C-N 115.366 -0.833 . . . . 0.0 111.506 176.022 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.3 p -117.9 97.86 5.89 Favored 'Isoleucine or valine' 0 C--N 1.383 2.047 0 N-CA-C 106.798 -1.556 . . . . 0.0 106.798 -178.429 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.601 ' NZ ' ' H ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -83.19 68.31 9.55 Favored 'General case' 0 C--N 1.389 2.318 0 O-C-N 120.455 -1.403 . . . . 0.0 108.311 -177.428 . . . . . . . . 3 3 . 1 . 023 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.095 0 CA-C-O 124.029 1.871 . . . . 0.0 112.935 -178.249 . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.228 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.388 82.8 p 92.49 -109.94 0.0 OUTLIER 'General case' 0 CA--C 1.583 2.234 0 C-N-CA 126.317 1.847 . . . . 0.0 107.989 . . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 58.5 m-85 -91.61 170.4 9.96 Favored 'General case' 0 C--N 1.38 1.924 0 N-CA-C 114.656 1.354 . . . . 0.0 114.656 -176.205 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 74.4 t -75.77 103.62 3.46 Favored 'Isoleucine or valine' 0 CA--C 1.585 2.324 0 N-CA-C 106.421 -1.696 . . . . 0.0 106.421 179.145 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 71.3 mmtt -82.72 67.9 8.97 Favored 'General case' 0 C--N 1.394 2.519 0 O-C-N 120.922 -1.111 . . . . 0.0 108.744 -174.034 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.131 0 CA-C-O 123.792 1.758 . . . . 0.0 114.179 179.146 . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.172 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.267 39.0 m 78.8 -55.85 0.45 Allowed 'General case' 0 C--N 1.377 1.791 0 C-N-CA 125.911 1.684 . . . . 0.0 111.04 . . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 81.2 m-85 -77.48 160.01 28.97 Favored 'General case' 0 CA--C 1.573 1.862 0 CA-C-N 115.299 -0.864 . . . . 0.0 113.204 171.844 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 83.4 t -79.54 98.71 3.19 Favored 'Isoleucine or valine' 0 CA--C 1.584 2.271 0 N-CA-C 106.481 -1.674 . . . . 0.0 106.481 -177.621 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 31.2 mmtp -83.02 66.42 8.63 Favored 'General case' 0 C--N 1.393 2.465 0 O-C-N 120.942 -1.099 . . . . 0.0 108.374 -177.351 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.08 0 CA-C-O 125.925 2.774 . . . . 0.0 110.819 -178.298 . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.135 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.272 36.1 m 78.1 -50.53 0.49 Allowed 'General case' 0 C--N 1.377 1.791 0 C-N-CA 125.865 1.666 . . . . 0.0 112.339 . . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 57.2 m-85 -109.4 152.31 25.51 Favored 'General case' 0 CA--C 1.573 1.83 0 C-N-CA 124.873 1.269 . . . . 0.0 112.937 -173.487 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.5 p -84.2 71.32 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.23 0 N-CA-C 107.111 -1.44 . . . . 0.0 107.111 176.769 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.3 pttp -88.47 58.69 4.81 Favored 'General case' 0 C--N 1.386 2.193 0 O-C-N 121.565 -0.709 . . . . 0.0 109.604 -173.465 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.098 0 CA-C-O 125.949 2.785 . . . . 0.0 110.723 -179.704 . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.17 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.6 m -85.95 54.05 3.0 Favored 'General case' 0 CA--C 1.583 2.241 0 C-N-CA 122.578 0.351 . . . . 0.0 110.871 . . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.8 m-85 -140.06 151.52 45.46 Favored 'General case' 0 C--N 1.387 2.232 0 N-CA-C 113.735 1.013 . . . . 0.0 113.735 -163.048 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.1 p -76.37 135.26 27.2 Favored 'Isoleucine or valine' 0 C--N 1.389 2.318 0 CA-C-O 121.834 0.826 . . . . 0.0 109.713 171.613 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.563 ' NZ ' ' H ' ' A' ' 2' ' ' LYS . 0.0 OUTLIER -84.53 52.44 2.37 Favored 'General case' 0 C--N 1.389 2.3 0 O-C-N 120.632 -1.292 . . . . 0.0 110.645 -174.63 . . . . . . . . 3 3 . 1 . 027 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.096 0 CA-C-O 124.262 1.982 . . . . 0.0 113.066 178.592 . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.223 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.366 83.4 p 92.91 -109.02 0.0 OUTLIER 'General case' 0 CA--C 1.585 2.31 0 C-N-CA 126.444 1.898 . . . . 0.0 107.717 . . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 58.4 m-85 -81.83 166.51 19.92 Favored 'General case' 0 C--N 1.382 1.998 0 O-C-N 120.602 -1.311 . . . . 0.0 113.709 -179.036 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 34.5 t -84.12 71.66 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.209 0 N-CA-C 106.515 -1.661 . . . . 0.0 106.515 179.162 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.34 54.61 2.99 Favored 'General case' 0 C--N 1.384 2.071 0 C-N-CA 123.826 0.85 . . . . 0.0 109.361 -178.593 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.134 0 CA-C-O 125.845 2.736 . . . . 0.0 110.645 179.855 . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.206 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.391 82.6 p 91.26 -109.45 0.01 OUTLIER 'General case' 0 CA--C 1.583 2.225 0 C-N-CA 126.169 1.788 . . . . 0.0 108.065 . . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 59.3 m-85 -96.16 169.48 9.92 Favored 'General case' 0 C--N 1.38 1.911 0 N-CA-C 114.701 1.371 . . . . 0.0 114.701 -175.947 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 5.3 p -75.06 106.57 4.89 Favored 'Isoleucine or valine' 0 C--N 1.388 2.259 0 N-CA-C 107.241 -1.392 . . . . 0.0 107.241 175.898 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 70.8 mmtt -83.45 65.74 8.53 Favored 'General case' 0 C--N 1.394 2.522 0 O-C-N 120.56 -1.338 . . . . 0.0 108.587 -174.833 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.075 0 CA-C-O 124.25 1.976 . . . . 0.0 113.161 -179.309 . . . . . . . . 0 0 . 1 . 030 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.15 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.266 42.3 m 77.88 -56.91 0.49 Allowed 'General case' 0 C--N 1.376 1.735 0 C-N-CA 126.092 1.757 . . . . 0.0 111.119 . . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 86.8 m-85 -81.38 159.17 24.42 Favored 'General case' 0 CA--C 1.573 1.865 0 CA-C-N 115.25 -0.886 . . . . 0.0 113.07 172.492 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 6.9 p -83.11 79.8 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.388 2.257 0 N-CA-C 107.313 -1.366 . . . . 0.0 107.313 -178.271 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.7 mtpm? -86.59 65.14 8.89 Favored 'General case' 0 C--N 1.388 2.248 0 N-CA-C 108.198 -1.038 . . . . 0.0 108.198 -174.383 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.11 0 CA-C-O 124.196 1.951 . . . . 0.0 113.163 -178.329 . . . . . . . . 0 0 . 1 . 031 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.216 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.366 73.6 p 85.2 -106.77 0.01 OUTLIER 'General case' 0 CA--C 1.585 2.292 0 C-N-CA 125.494 1.518 . . . . 0.0 107.534 . . . . . . . . . 2 2 . 1 . 031 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 77.9 m-85 -95.31 15.13 20.18 Favored 'General case' 0 C--N 1.391 2.372 0 CA-C-O 125.915 2.769 . . . . 0.0 115.971 -170.742 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 60.7 t -98.12 79.56 0.86 Allowed 'Isoleucine or valine' 0 CA--C 1.57 1.729 0 CA-C-N 110.19 -3.186 . . . . 0.0 104.5 -165.095 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.4 mmtt -87.13 59.81 5.81 Favored 'General case' 0 C--N 1.39 2.364 0 N-CA-C 108.66 -0.867 . . . . 0.0 108.66 -171.238 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.138 0 CA-C-O 126.041 2.829 . . . . 0.0 110.816 -178.576 . . . . . . . . 0 0 . 1 . 032 nuclear orig full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.167 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.283 50.7 m 77.65 -61.63 0.4 Allowed 'General case' 0 C--N 1.376 1.726 0 C-N-CA 125.817 1.647 . . . . 0.0 110.493 . . . . . . . . . 2 2 . 1 . 032 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 79.9 m-85 -78.26 150.01 33.48 Favored 'General case' 0 CA--C 1.574 1.898 0 CA-C-N 115.049 -0.978 . . . . 0.0 112.151 170.301 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 58.7 t -84.6 89.07 2.56 Favored 'Isoleucine or valine' 0 C--N 1.388 2.253 0 N-CA-C 106.0 -1.852 . . . . 0.0 106.0 -174.837 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 22.9 mttp -82.5 70.19 9.41 Favored 'General case' 0 C--N 1.39 2.365 0 N-CA-C 108.033 -1.099 . . . . 0.0 108.033 -176.152 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.387 2.202 0 CA-C-O 123.915 1.817 . . . . 0.0 110.555 -173.633 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.198 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.272 45.7 m 77.61 -58.48 0.48 Allowed 'General case' 0 C--N 1.376 1.759 0 C-N-CA 126.004 1.722 . . . . 0.0 111.007 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 89.6 m-85 -79.29 144.24 34.48 Favored 'General case' 0 CA--C 1.574 1.898 0 CA-C-N 115.205 -0.907 . . . . 0.0 111.551 173.522 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 46.6 t -89.03 78.35 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.2 0 N-CA-C 105.64 -1.985 . . . . 0.0 105.64 179.727 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.416 ' H ' ' HD3' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -86.55 56.84 4.17 Favored 'General case' 0 C--N 1.388 2.245 0 O-C-N 121.464 -0.772 . . . . 0.0 109.729 -176.643 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.107 0 CA-C-O 125.871 2.748 . . . . 0.0 110.692 179.845 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.14 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 26.6 m -85.85 54.61 3.19 Favored 'General case' 0 CA--C 1.584 2.265 0 C-N-CA 122.452 0.301 . . . . 0.0 110.512 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 29.6 m-85 -141.3 155.09 46.01 Favored 'General case' 0 C--N 1.387 2.22 0 N-CA-C 114.081 1.141 . . . . 0.0 114.081 -162.315 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.6 m -76.61 121.82 29.63 Favored 'Isoleucine or valine' 0 CA--C 1.585 2.304 0 N-CA-C 108.202 -1.036 . . . . 0.0 108.202 168.266 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 39.0 mmtm -86.28 64.08 8.36 Favored 'General case' 0 C--N 1.392 2.44 0 O-C-N 120.196 -1.565 . . . . 0.0 108.405 -174.579 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.101 0 CA-C-O 126.008 2.814 . . . . 0.0 110.73 -178.439 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.173 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.275 42.4 m 78.15 -56.49 0.48 Allowed 'General case' 0 C--N 1.376 1.759 0 C-N-CA 125.812 1.645 . . . . 0.0 111.297 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 84.7 m-85 -77.16 142.44 39.66 Favored 'General case' 0 CA--C 1.575 1.927 0 CA-C-O 122.132 0.968 . . . . 0.0 111.426 176.375 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 2.9 m -86.26 79.29 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.386 2.162 0 CA-C-O 122.699 1.238 . . . . 0.0 108.014 -176.305 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.3 mmmt -82.02 52.22 1.93 Allowed 'General case' 0 CA--C 1.581 2.136 0 CA-C-N 115.076 -0.966 . . . . 0.0 108.84 178.115 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.386 2.165 0 CA-C-O 125.931 2.777 . . . . 0.0 110.698 179.545 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.122 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.307 71.0 m 77.39 -50.86 0.54 Allowed 'General case' 0 C--N 1.376 1.755 0 C-N-CA 126.117 1.767 . . . . 0.0 112.336 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 49.7 m-85 -107.03 156.76 18.4 Favored 'General case' 0 CA--C 1.572 1.796 0 C-N-CA 124.631 1.172 . . . . 0.0 113.658 -170.805 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 6.3 p -85.29 115.83 27.64 Favored 'Isoleucine or valine' 0 CA--C 1.584 2.256 0 N-CA-C 107.637 -1.245 . . . . 0.0 107.637 170.907 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -85.01 68.45 10.56 Favored 'General case' 0 C--N 1.392 2.43 0 O-C-N 120.156 -1.59 . . . . 0.0 108.062 -176.736 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.091 0 CA-C-O 125.932 2.777 . . . . 0.0 110.735 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.222 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.272 40.0 m 78.36 -56.21 0.47 Allowed 'General case' 0 C--N 1.376 1.75 0 C-N-CA 125.826 1.65 . . . . 0.0 111.351 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 84.4 m-85 -75.8 143.46 41.89 Favored 'General case' 0 CA--C 1.577 1.984 0 CA-C-O 122.137 0.97 . . . . 0.0 111.362 177.201 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 54.4 t -103.36 85.97 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.386 2.189 0 N-CA-C 106.448 -1.686 . . . . 0.0 106.448 -171.568 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.8 mppt? -81.55 69.96 8.32 Favored 'General case' 0 C--N 1.391 2.371 0 N-CA-C 107.799 -1.186 . . . . 0.0 107.799 177.368 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.108 0 CA-C-O 125.893 2.758 . . . . 0.0 110.825 -176.948 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.163 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.273 41.1 m 77.56 -51.02 0.53 Allowed 'General case' 0 C--N 1.376 1.742 0 C-N-CA 125.94 1.696 . . . . 0.0 112.384 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 41.2 m-85 -119.04 153.28 34.97 Favored 'General case' 0 CA--C 1.571 1.786 0 C-N-CA 125.081 1.353 . . . . 0.0 112.98 -172.557 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.7 p -85.19 72.37 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.209 0 N-CA-C 106.848 -1.538 . . . . 0.0 106.848 174.607 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.61 49.4 1.78 Allowed 'General case' 0 C--N 1.385 2.114 0 O-C-N 121.563 -0.711 . . . . 0.0 110.63 -175.588 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.123 0 CA-C-O 125.851 2.738 . . . . 0.0 110.612 178.702 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.161 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.252 20.3 t 76.63 -49.69 0.57 Allowed 'General case' 0 C--N 1.378 1.84 0 C-N-CA 125.756 1.623 . . . . 0.0 112.512 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 43.9 m-85 -124.56 154.69 40.25 Favored 'General case' 0 CA--C 1.572 1.805 0 C-N-CA 125.111 1.364 . . . . 0.0 113.401 -171.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 78.6 t -102.01 115.13 43.29 Favored 'Isoleucine or valine' 0 CA--C 1.585 2.321 0 N-CA-C 107.603 -1.258 . . . . 0.0 107.603 -179.532 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.629 ' HZ2' ' H ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -83.94 69.87 10.35 Favored 'General case' 0 C--N 1.391 2.375 0 O-C-N 120.359 -1.463 . . . . 0.0 108.185 -176.209 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.101 0 CA-C-O 124.192 1.949 . . . . 0.0 113.233 -179.516 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.154 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.273 38.5 m 78.03 -49.62 0.49 Allowed 'General case' 0 C--N 1.377 1.765 0 C-N-CA 125.889 1.675 . . . . 0.0 112.537 . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 43.3 m-85 -118.04 157.56 26.59 Favored 'General case' 0 CA--C 1.573 1.831 0 C-N-CA 124.838 1.255 . . . . 0.0 113.612 -171.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 4.1 p -99.99 109.87 25.83 Favored 'Isoleucine or valine' 0 CA--C 1.581 2.161 0 N-CA-C 107.254 -1.388 . . . . 0.0 107.254 174.006 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.5 mptt -86.17 67.09 9.86 Favored 'General case' 0 C--N 1.391 2.391 0 O-C-N 120.248 -1.532 . . . . 0.0 108.11 -174.897 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.102 0 CA-C-O 124.273 1.987 . . . . 0.0 113.12 -179.425 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.186 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.271 42.0 m 77.44 -55.14 0.53 Allowed 'General case' 0 C--N 1.377 1.771 0 C-N-CA 125.859 1.664 . . . . 0.0 111.326 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 60.6 m-85 -88.95 168.88 12.02 Favored 'General case' 0 CA--C 1.574 1.882 0 C-N-CA 124.734 1.214 . . . . 0.0 113.933 176.753 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 4.5 p -75.58 99.37 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.23 0 N-CA-C 106.769 -1.567 . . . . 0.0 106.769 174.836 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.3 mmmp? -85.31 65.66 9.32 Favored 'General case' 0 C--N 1.393 2.492 0 O-C-N 120.658 -1.276 . . . . 0.0 108.199 -174.63 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.078 0 CA-C-O 124.228 1.966 . . . . 0.0 113.168 -178.796 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.242 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.35 85.9 p 106.65 -109.25 0.0 OUTLIER 'General case' 0 CA--C 1.585 2.309 0 C-N-CA 126.994 2.118 . . . . 0.0 107.03 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 59.2 m-85 -81.58 169.14 17.42 Favored 'General case' 0 C--N 1.382 2.003 0 O-C-N 120.589 -1.32 . . . . 0.0 113.723 -179.184 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 23.4 t -83.63 67.45 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.388 2.254 0 N-CA-C 106.719 -1.586 . . . . 0.0 106.719 177.306 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.17 54.96 2.47 Favored 'General case' 0 C--N 1.382 1.987 0 C-N-CA 124.086 0.955 . . . . 0.0 109.044 -179.018 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.144 0 CA-C-O 125.837 2.732 . . . . 0.0 110.59 -179.844 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.14 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.27 42.2 m 78.44 -56.74 0.46 Allowed 'General case' 0 C--N 1.376 1.725 0 C-N-CA 125.958 1.703 . . . . 0.0 111.195 . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 88.6 m-85 -78.77 148.12 33.09 Favored 'General case' 0 CA--C 1.575 1.932 0 CA-C-N 115.273 -0.876 . . . . 0.0 112.009 173.937 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 57.4 t -83.28 88.68 2.2 Favored 'Isoleucine or valine' 0 C--N 1.388 2.245 0 N-CA-C 105.86 -1.904 . . . . 0.0 105.86 -178.355 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 22.1 mttm -85.98 67.19 9.92 Favored 'General case' 0 C--N 1.389 2.3 0 N-CA-C 107.856 -1.164 . . . . 0.0 107.856 -175.14 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.085 0 CA-C-O 125.954 2.788 . . . . 0.0 110.872 -177.088 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.19 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.383 84.1 p 85.4 -110.32 0.01 OUTLIER 'General case' 0 CA--C 1.583 2.217 0 C-N-CA 125.69 1.596 . . . . 0.0 108.088 . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 56.4 m-85 -84.22 156.76 21.87 Favored 'General case' 0 C--N 1.383 2.028 0 O-C-N 120.472 -1.393 . . . . 0.0 113.525 -175.81 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 62.7 t -82.09 91.93 2.3 Favored 'Isoleucine or valine' 0 C--N 1.387 2.201 0 N-CA-C 105.722 -1.955 . . . . 0.0 105.722 178.864 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 22.2 mttp -84.5 68.01 10.14 Favored 'General case' 0 C--N 1.39 2.339 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -175.287 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.095 0 CA-C-O 125.972 2.796 . . . . 0.0 110.913 -177.03 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.23 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.382 68.0 p 93.54 -109.01 0.0 OUTLIER 'General case' 0 CA--C 1.586 2.36 0 C-N-CA 126.145 1.778 . . . . 0.0 108.059 . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 77.9 m-85 -109.3 141.17 41.99 Favored 'General case' 0 C--N 1.381 1.942 0 O-C-N 120.912 -1.118 . . . . 0.0 112.05 -172.811 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 18.0 m -80.36 151.99 4.56 Favored 'Isoleucine or valine' 0 C--N 1.385 2.138 0 O-C-N 120.811 -1.18 . . . . 0.0 112.529 175.748 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.624 ' HZ2' ' H ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -87.15 68.4 9.93 Favored 'General case' 0 C--N 1.387 2.219 0 N-CA-C 107.734 -1.21 . . . . 0.0 107.734 -173.037 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.091 0 CA-C-O 124.184 1.945 . . . . 0.0 113.265 -177.091 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.205 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.372 82.6 p 89.2 -107.64 0.01 OUTLIER 'General case' 0 CA--C 1.583 2.238 0 C-N-CA 125.952 1.701 . . . . 0.0 107.876 . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 66.6 m-85 -85.38 160.47 19.76 Favored 'General case' 0 C--N 1.382 2.006 0 O-C-N 120.64 -1.288 . . . . 0.0 113.765 -176.664 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 5.1 p -80.9 88.33 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.388 2.276 0 N-CA-C 106.747 -1.575 . . . . 0.0 106.747 177.886 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 20.0 mttm -86.02 66.86 9.78 Favored 'General case' 0 C--N 1.39 2.327 0 N-CA-C 107.918 -1.142 . . . . 0.0 107.918 -174.719 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.117 0 CA-C-O 125.941 2.781 . . . . 0.0 110.867 -176.727 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.116 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 47.6 p -85.58 56.64 4.05 Favored 'General case' 0 C--N 1.377 1.782 0 CA-C-O 121.22 0.534 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 11.6 m-85 75.2 177.66 0.21 Allowed 'General case' 0 C--N 1.391 2.4 0 N-CA-C 115.394 1.627 . . . . 0.0 115.394 156.006 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 75.5 t -76.75 117.06 20.91 Favored 'Isoleucine or valine' 0 CA--C 1.587 2.375 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -177.2 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 43.2 mmtm -80.24 71.75 7.04 Favored 'General case' 0 C--N 1.393 2.479 0 O-C-N 120.626 -1.296 . . . . 0.0 108.517 -179.1 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.081 0 CA-C-O 124.209 1.956 . . . . 0.0 113.201 179.593 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.169 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.266 25.7 m 79.48 -45.29 0.33 Allowed 'General case' 0 C--N 1.376 1.74 0 C-N-CA 125.92 1.688 . . . . 0.0 112.94 . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 30.0 m-85 -114.06 172.74 6.82 Favored 'General case' 0 CA--C 1.572 1.825 0 N-CA-C 114.696 1.369 . . . . 0.0 114.696 -169.409 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 90.4 t -70.2 108.16 2.17 Favored 'Isoleucine or valine' 0 CA--C 1.586 2.34 0 N-CA-C 106.071 -1.826 . . . . 0.0 106.071 168.938 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 30.2 mmmt -86.67 66.72 9.6 Favored 'General case' 0 C--N 1.394 2.53 0 O-C-N 120.629 -1.294 . . . . 0.0 108.294 -170.653 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.077 0 CA-C-O 124.244 1.973 . . . . 0.0 113.229 -179.242 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.167 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 20.1 t 76.33 -49.31 0.58 Allowed 'General case' 0 C--N 1.378 1.823 0 C-N-CA 125.997 1.719 . . . . 0.0 112.687 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 43.3 m-85 -124.92 162.76 23.72 Favored 'General case' 0 CA--C 1.569 1.695 0 C-N-CA 125.307 1.443 . . . . 0.0 113.749 -172.173 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 38.3 t -84.11 71.92 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.206 0 N-CA-C 106.117 -1.809 . . . . 0.0 106.117 176.819 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.08 53.82 2.79 Favored 'General case' 0 C--N 1.385 2.142 0 C-N-CA 123.333 0.653 . . . . 0.0 109.875 -175.167 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.143 0 CA-C-O 124.26 1.981 . . . . 0.0 113.038 177.797 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.207 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.27 41.1 m 77.6 -55.53 0.52 Allowed 'General case' 0 C--N 1.378 1.831 0 C-N-CA 125.94 1.696 . . . . 0.0 111.27 . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 64.6 m-85 -85.97 169.47 13.2 Favored 'General case' 0 CA--C 1.573 1.849 0 C-N-CA 124.51 1.124 . . . . 0.0 113.851 174.607 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 83.9 t -76.1 98.59 1.7 Allowed 'Isoleucine or valine' 0 CA--C 1.585 2.298 0 N-CA-C 106.083 -1.821 . . . . 0.0 106.083 176.819 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 14.2 mmmm -85.96 67.31 9.96 Favored 'General case' 0 C--N 1.394 2.502 0 O-C-N 120.839 -1.163 . . . . 0.0 107.98 -174.146 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.386 2.153 0 CA-C-O 125.957 2.789 . . . . 0.0 110.833 -178.0 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.175 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.8 t 76.4 -43.52 0.46 Allowed 'General case' 0 C--N 1.377 1.803 0 C-N-CA 125.751 1.62 . . . . 0.0 113.427 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 49.1 m-85 -127.04 157.5 39.43 Favored 'General case' 0 CA--C 1.571 1.765 0 N-CA-C 114.047 1.128 . . . . 0.0 114.047 -168.704 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.7 p -71.71 133.04 32.56 Favored 'Isoleucine or valine' 0 C--N 1.39 2.35 0 C-N-CA 119.331 -0.948 . . . . 0.0 109.32 170.327 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -86.16 69.21 10.47 Favored 'General case' 0 C--N 1.39 2.334 0 O-C-N 120.625 -1.297 . . . . 0.0 107.757 -174.894 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.068 0 CA-C-O 124.211 1.957 . . . . 0.0 113.244 -177.987 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.187 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.389 82.3 p 91.5 -110.57 0.0 OUTLIER 'General case' 0 CA--C 1.584 2.262 0 C-N-CA 126.244 1.817 . . . . 0.0 108.065 . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 57.8 m-85 -91.35 169.82 10.48 Favored 'General case' 0 C--N 1.381 1.936 0 N-CA-C 114.63 1.345 . . . . 0.0 114.63 -175.912 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 67.5 t -75.46 103.38 3.09 Favored 'Isoleucine or valine' 0 CA--C 1.584 2.288 0 N-CA-C 106.353 -1.721 . . . . 0.0 106.353 179.347 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 71.8 mmtt -82.31 70.53 9.27 Favored 'General case' 0 C--N 1.394 2.535 0 O-C-N 120.753 -1.217 . . . . 0.0 108.165 -173.464 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.387 2.234 0 CA-C-O 123.906 1.812 . . . . 0.0 110.584 -172.632 . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.227 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.38 77.4 p 95.82 -109.58 0.0 OUTLIER 'General case' 0 CA--C 1.585 2.312 0 C-N-CA 126.383 1.873 . . . . 0.0 107.972 . . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 79.0 m-85 -96.32 139.63 32.17 Favored 'General case' 0 CA--C 1.577 1.981 0 O-C-N 120.783 -1.198 . . . . 0.0 111.849 -173.234 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.6 p -97.37 134.48 35.14 Favored 'Isoleucine or valine' 0 C--N 1.386 2.169 0 O-C-N 121.224 -0.922 . . . . 0.0 109.899 175.373 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.724 ' HZ2' ' H ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -85.95 67.79 10.12 Favored 'General case' 0 C--N 1.39 2.33 0 O-C-N 120.586 -1.322 . . . . 0.0 107.791 -174.429 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.128 0 CA-C-O 125.961 2.791 . . . . 0.0 110.847 -176.837 . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.204 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.366 81.8 p 85.46 -110.4 0.01 OUTLIER 'General case' 0 CA--C 1.585 2.327 0 C-N-CA 125.747 1.619 . . . . 0.0 107.947 . . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 57.3 m-85 -82.02 156.46 24.63 Favored 'General case' 0 C--N 1.382 2.017 0 O-C-N 120.508 -1.37 . . . . 0.0 112.797 -178.876 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 43.1 t -85.63 76.27 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.388 2.267 0 N-CA-C 106.133 -1.803 . . . . 0.0 106.133 -178.848 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.03 52.6 2.44 Favored 'General case' 0 C--N 1.384 2.106 0 C-N-CA 123.613 0.765 . . . . 0.0 110.014 -176.119 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.131 0 CA-C-O 124.261 1.981 . . . . 0.0 113.005 178.265 . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.187 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.271 40.0 m 78.15 -55.88 0.49 Allowed 'General case' 0 C--N 1.376 1.742 0 C-N-CA 125.838 1.655 . . . . 0.0 111.352 . . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 89.6 m-85 -78.93 141.93 37.15 Favored 'General case' 0 CA--C 1.577 2.006 0 CA-C-N 115.366 -0.833 . . . . 0.0 111.506 176.022 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.3 p -117.9 97.86 5.89 Favored 'Isoleucine or valine' 0 C--N 1.383 2.047 0 N-CA-C 106.798 -1.556 . . . . 0.0 106.798 -178.429 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.558 ' NZ ' ' H ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -83.19 68.31 9.55 Favored 'General case' 0 C--N 1.389 2.318 0 O-C-N 120.455 -1.403 . . . . 0.0 108.311 -177.428 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.095 0 CA-C-O 124.029 1.871 . . . . 0.0 112.935 -178.249 . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.228 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.388 82.8 p 92.49 -109.94 0.0 OUTLIER 'General case' 0 CA--C 1.583 2.234 0 C-N-CA 126.317 1.847 . . . . 0.0 107.989 . . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 58.5 m-85 -91.61 170.4 9.96 Favored 'General case' 0 C--N 1.38 1.924 0 N-CA-C 114.656 1.354 . . . . 0.0 114.656 -176.205 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 74.4 t -75.77 103.62 3.46 Favored 'Isoleucine or valine' 0 CA--C 1.585 2.324 0 N-CA-C 106.421 -1.696 . . . . 0.0 106.421 179.145 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 71.3 mmtt -82.72 67.9 8.97 Favored 'General case' 0 C--N 1.394 2.519 0 O-C-N 120.922 -1.111 . . . . 0.0 108.744 -174.034 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.131 0 CA-C-O 123.792 1.758 . . . . 0.0 114.179 179.146 . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.172 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.267 39.0 m 78.8 -55.85 0.45 Allowed 'General case' 0 C--N 1.377 1.791 0 C-N-CA 125.911 1.684 . . . . 0.0 111.04 . . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 81.2 m-85 -77.48 160.01 28.97 Favored 'General case' 0 CA--C 1.573 1.862 0 CA-C-N 115.299 -0.864 . . . . 0.0 113.204 171.844 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 83.4 t -79.54 98.71 3.19 Favored 'Isoleucine or valine' 0 CA--C 1.584 2.271 0 N-CA-C 106.481 -1.674 . . . . 0.0 106.481 -177.621 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 31.2 mmtp -83.02 66.42 8.63 Favored 'General case' 0 C--N 1.393 2.465 0 O-C-N 120.942 -1.099 . . . . 0.0 108.374 -177.351 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.08 0 CA-C-O 125.925 2.774 . . . . 0.0 110.819 -178.298 . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.135 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.272 36.1 m 78.1 -50.53 0.49 Allowed 'General case' 0 C--N 1.377 1.791 0 C-N-CA 125.865 1.666 . . . . 0.0 112.339 . . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 57.2 m-85 -109.4 152.31 25.51 Favored 'General case' 0 CA--C 1.573 1.83 0 C-N-CA 124.873 1.269 . . . . 0.0 112.937 -173.487 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.5 p -84.2 71.32 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.23 0 N-CA-C 107.111 -1.44 . . . . 0.0 107.111 176.769 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.3 pttp -88.47 58.69 4.81 Favored 'General case' 0 C--N 1.386 2.193 0 O-C-N 121.565 -0.709 . . . . 0.0 109.604 -173.465 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.098 0 CA-C-O 125.949 2.785 . . . . 0.0 110.723 -179.704 . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.17 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.6 m -85.95 54.05 3.0 Favored 'General case' 0 CA--C 1.583 2.241 0 C-N-CA 122.578 0.351 . . . . 0.0 110.871 . . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.8 m-85 -140.06 151.52 45.46 Favored 'General case' 0 C--N 1.387 2.232 0 N-CA-C 113.735 1.013 . . . . 0.0 113.735 -163.048 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.1 p -76.37 135.26 27.2 Favored 'Isoleucine or valine' 0 C--N 1.389 2.318 0 CA-C-O 121.834 0.826 . . . . 0.0 109.713 171.613 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.412 ' NZ ' ' H ' ' A' ' 2' ' ' LYS . 0.0 OUTLIER -84.53 52.44 2.37 Favored 'General case' 0 C--N 1.389 2.3 0 O-C-N 120.632 -1.292 . . . . 0.0 110.645 -174.63 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.096 0 CA-C-O 124.262 1.982 . . . . 0.0 113.066 178.592 . . . . . . . . 0 0 . 1 . 028 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.223 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.366 83.4 p 92.91 -109.02 0.0 OUTLIER 'General case' 0 CA--C 1.585 2.31 0 C-N-CA 126.444 1.898 . . . . 0.0 107.717 . . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 58.4 m-85 -81.83 166.51 19.92 Favored 'General case' 0 C--N 1.382 1.998 0 O-C-N 120.602 -1.311 . . . . 0.0 113.709 -179.036 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 34.5 t -84.12 71.66 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.209 0 N-CA-C 106.515 -1.661 . . . . 0.0 106.515 179.162 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.34 54.61 2.99 Favored 'General case' 0 C--N 1.384 2.071 0 C-N-CA 123.826 0.85 . . . . 0.0 109.361 -178.593 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.134 0 CA-C-O 125.845 2.736 . . . . 0.0 110.645 179.855 . . . . . . . . 0 0 . 1 . 029 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.206 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.391 82.6 p 91.26 -109.45 0.01 OUTLIER 'General case' 0 CA--C 1.583 2.225 0 C-N-CA 126.169 1.788 . . . . 0.0 108.065 . . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 59.3 m-85 -96.16 169.48 9.92 Favored 'General case' 0 C--N 1.38 1.911 0 N-CA-C 114.701 1.371 . . . . 0.0 114.701 -175.947 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 5.3 p -75.06 106.57 4.89 Favored 'Isoleucine or valine' 0 C--N 1.388 2.259 0 N-CA-C 107.241 -1.392 . . . . 0.0 107.241 175.898 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 70.8 mmtt -83.45 65.74 8.53 Favored 'General case' 0 C--N 1.394 2.522 0 O-C-N 120.56 -1.338 . . . . 0.0 108.587 -174.833 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.075 0 CA-C-O 124.25 1.976 . . . . 0.0 113.161 -179.309 . . . . . . . . 0 0 . 1 . 030 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.15 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.266 42.3 m 77.88 -56.91 0.49 Allowed 'General case' 0 C--N 1.376 1.735 0 C-N-CA 126.092 1.757 . . . . 0.0 111.119 . . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 86.8 m-85 -81.38 159.17 24.42 Favored 'General case' 0 CA--C 1.573 1.865 0 CA-C-N 115.25 -0.886 . . . . 0.0 113.07 172.492 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 6.9 p -83.11 79.8 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.388 2.257 0 N-CA-C 107.313 -1.366 . . . . 0.0 107.313 -178.271 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.7 mtpm? -86.59 65.14 8.89 Favored 'General case' 0 C--N 1.388 2.248 0 N-CA-C 108.198 -1.038 . . . . 0.0 108.198 -174.383 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.11 0 CA-C-O 124.196 1.951 . . . . 0.0 113.163 -178.329 . . . . . . . . 0 0 . 1 . 031 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.216 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.366 73.6 p 85.2 -106.77 0.01 OUTLIER 'General case' 0 CA--C 1.585 2.292 0 C-N-CA 125.494 1.518 . . . . 0.0 107.534 . . . . . . . . . 2 2 . 1 . 031 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 77.9 m-85 -95.31 15.13 20.18 Favored 'General case' 0 C--N 1.391 2.372 0 CA-C-O 125.915 2.769 . . . . 0.0 115.971 -170.742 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 60.7 t -98.12 79.56 0.86 Allowed 'Isoleucine or valine' 0 CA--C 1.57 1.729 0 CA-C-N 110.19 -3.186 . . . . 0.0 104.5 -165.095 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.4 mmtt -87.13 59.81 5.81 Favored 'General case' 0 C--N 1.39 2.364 0 N-CA-C 108.66 -0.867 . . . . 0.0 108.66 -171.238 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.138 0 CA-C-O 126.041 2.829 . . . . 0.0 110.816 -178.576 . . . . . . . . 0 0 . 1 . 032 nuclear build full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.167 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.283 50.7 m 77.65 -61.63 0.4 Allowed 'General case' 0 C--N 1.376 1.726 0 C-N-CA 125.817 1.647 . . . . 0.0 110.493 . . . . . . . . . 2 2 . 1 . 032 nuclear build full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 79.9 m-85 -78.26 150.01 33.48 Favored 'General case' 0 CA--C 1.574 1.898 0 CA-C-N 115.049 -0.978 . . . . 0.0 112.151 170.301 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 58.7 t -84.6 89.07 2.56 Favored 'Isoleucine or valine' 0 C--N 1.388 2.253 0 N-CA-C 106.0 -1.852 . . . . 0.0 106.0 -174.837 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 22.9 mttp -82.5 70.19 9.41 Favored 'General case' 0 C--N 1.39 2.365 0 N-CA-C 108.033 -1.099 . . . . 0.0 108.033 -176.152 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.387 2.202 0 CA-C-O 123.915 1.817 . . . . 0.0 110.555 -173.633 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.198 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.272 45.7 m 77.61 -58.48 0.48 Allowed 'General case' 0 C--N 1.376 1.759 0 C-N-CA 126.004 1.722 . . . . 0.0 111.007 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 89.6 m-85 -79.29 144.24 34.48 Favored 'General case' 0 CA--C 1.574 1.898 0 CA-C-N 115.205 -0.907 . . . . 0.0 111.551 173.522 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 46.6 t -89.03 78.35 1.55 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.2 0 N-CA-C 105.64 -1.985 . . . . 0.0 105.64 179.727 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.416 ' H ' ' HD3' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -86.55 56.84 4.17 Favored 'General case' 0 C--N 1.388 2.245 0 O-C-N 121.464 -0.772 . . . . 0.0 109.729 -176.643 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.107 0 CA-C-O 125.871 2.748 . . . . 0.0 110.692 179.845 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.14 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 26.6 m -85.85 54.61 3.19 Favored 'General case' 0 CA--C 1.584 2.265 0 C-N-CA 122.452 0.301 . . . . 0.0 110.512 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 29.6 m-85 -141.3 155.09 46.01 Favored 'General case' 0 C--N 1.387 2.22 0 N-CA-C 114.081 1.141 . . . . 0.0 114.081 -162.315 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.6 m -76.61 121.82 29.63 Favored 'Isoleucine or valine' 0 CA--C 1.585 2.304 0 N-CA-C 108.202 -1.036 . . . . 0.0 108.202 168.266 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 39.0 mmtm -86.28 64.08 8.36 Favored 'General case' 0 C--N 1.392 2.44 0 O-C-N 120.196 -1.565 . . . . 0.0 108.405 -174.579 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.101 0 CA-C-O 126.008 2.814 . . . . 0.0 110.73 -178.439 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.173 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.275 42.4 m 78.15 -56.49 0.48 Allowed 'General case' 0 C--N 1.376 1.759 0 C-N-CA 125.812 1.645 . . . . 0.0 111.297 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 84.7 m-85 -77.16 142.44 39.66 Favored 'General case' 0 CA--C 1.575 1.927 0 CA-C-O 122.132 0.968 . . . . 0.0 111.426 176.375 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 2.9 m -86.26 79.29 1.64 Allowed 'Isoleucine or valine' 0 C--N 1.386 2.162 0 CA-C-O 122.699 1.238 . . . . 0.0 108.014 -176.305 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 28.3 mmmt -82.02 52.22 1.93 Allowed 'General case' 0 CA--C 1.581 2.136 0 CA-C-N 115.076 -0.966 . . . . 0.0 108.84 178.115 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.386 2.165 0 CA-C-O 125.931 2.777 . . . . 0.0 110.698 179.545 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.122 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.307 71.0 m 77.39 -50.86 0.54 Allowed 'General case' 0 C--N 1.376 1.755 0 C-N-CA 126.117 1.767 . . . . 0.0 112.336 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 49.7 m-85 -107.03 156.76 18.4 Favored 'General case' 0 CA--C 1.572 1.796 0 C-N-CA 124.631 1.172 . . . . 0.0 113.658 -170.805 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 6.3 p -85.29 115.83 27.64 Favored 'Isoleucine or valine' 0 CA--C 1.584 2.256 0 N-CA-C 107.637 -1.245 . . . . 0.0 107.637 170.907 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -85.01 68.45 10.56 Favored 'General case' 0 C--N 1.392 2.43 0 O-C-N 120.156 -1.59 . . . . 0.0 108.062 -176.736 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.091 0 CA-C-O 125.932 2.777 . . . . 0.0 110.735 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.222 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.272 40.0 m 78.36 -56.21 0.47 Allowed 'General case' 0 C--N 1.376 1.75 0 C-N-CA 125.826 1.65 . . . . 0.0 111.351 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 84.4 m-85 -75.8 143.46 41.89 Favored 'General case' 0 CA--C 1.577 1.984 0 CA-C-O 122.137 0.97 . . . . 0.0 111.362 177.201 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 54.4 t -103.36 85.97 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.386 2.189 0 N-CA-C 106.448 -1.686 . . . . 0.0 106.448 -171.568 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.8 mppt? -81.55 69.96 8.32 Favored 'General case' 0 C--N 1.391 2.371 0 N-CA-C 107.799 -1.186 . . . . 0.0 107.799 177.368 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.108 0 CA-C-O 125.893 2.758 . . . . 0.0 110.825 -176.948 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.163 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.273 41.1 m 77.56 -51.02 0.53 Allowed 'General case' 0 C--N 1.376 1.742 0 C-N-CA 125.94 1.696 . . . . 0.0 112.384 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 41.2 m-85 -119.04 153.28 34.97 Favored 'General case' 0 CA--C 1.571 1.786 0 C-N-CA 125.081 1.353 . . . . 0.0 112.98 -172.557 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.7 p -85.19 72.37 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.209 0 N-CA-C 106.848 -1.538 . . . . 0.0 106.848 174.607 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.61 49.4 1.78 Allowed 'General case' 0 C--N 1.385 2.114 0 O-C-N 121.563 -0.711 . . . . 0.0 110.63 -175.588 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.123 0 CA-C-O 125.851 2.738 . . . . 0.0 110.612 178.702 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.161 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.252 20.3 t 76.63 -49.69 0.57 Allowed 'General case' 0 C--N 1.378 1.84 0 C-N-CA 125.756 1.623 . . . . 0.0 112.512 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 43.9 m-85 -124.56 154.69 40.25 Favored 'General case' 0 CA--C 1.572 1.805 0 C-N-CA 125.111 1.364 . . . . 0.0 113.401 -171.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 78.6 t -102.01 115.13 43.29 Favored 'Isoleucine or valine' 0 CA--C 1.585 2.321 0 N-CA-C 107.603 -1.258 . . . . 0.0 107.603 -179.532 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.629 ' HZ2' ' H ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -83.94 69.87 10.35 Favored 'General case' 0 C--N 1.391 2.375 0 O-C-N 120.359 -1.463 . . . . 0.0 108.185 -176.209 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.101 0 CA-C-O 124.192 1.949 . . . . 0.0 113.233 -179.516 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.154 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.273 38.5 m 78.03 -49.62 0.49 Allowed 'General case' 0 C--N 1.377 1.765 0 C-N-CA 125.889 1.675 . . . . 0.0 112.537 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 43.3 m-85 -118.04 157.56 26.59 Favored 'General case' 0 CA--C 1.573 1.831 0 C-N-CA 124.838 1.255 . . . . 0.0 113.612 -171.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 4.1 p -99.99 109.87 25.83 Favored 'Isoleucine or valine' 0 CA--C 1.581 2.161 0 N-CA-C 107.254 -1.388 . . . . 0.0 107.254 174.006 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 9.5 mptt -86.17 67.09 9.86 Favored 'General case' 0 C--N 1.391 2.391 0 O-C-N 120.248 -1.532 . . . . 0.0 108.11 -174.897 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.102 0 CA-C-O 124.273 1.987 . . . . 0.0 113.12 -179.425 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.186 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.271 42.0 m 77.44 -55.14 0.53 Allowed 'General case' 0 C--N 1.377 1.771 0 C-N-CA 125.859 1.664 . . . . 0.0 111.326 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 60.6 m-85 -88.95 168.88 12.02 Favored 'General case' 0 CA--C 1.574 1.882 0 C-N-CA 124.734 1.214 . . . . 0.0 113.933 176.753 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 4.5 p -75.58 99.37 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.23 0 N-CA-C 106.769 -1.567 . . . . 0.0 106.769 174.836 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.3 mmmp? -85.31 65.66 9.32 Favored 'General case' 0 C--N 1.393 2.492 0 O-C-N 120.658 -1.276 . . . . 0.0 108.199 -174.63 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.078 0 CA-C-O 124.228 1.966 . . . . 0.0 113.168 -178.796 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.224 -0.242 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.35 85.9 p 106.65 -109.25 0.0 OUTLIER 'General case' 0 CA--C 1.585 2.309 0 C-N-CA 126.994 2.118 . . . . 0.0 107.03 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 59.2 m-85 -81.58 169.14 17.42 Favored 'General case' 0 C--N 1.382 2.003 0 O-C-N 120.589 -1.32 . . . . 0.0 113.723 -179.184 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 23.4 t -83.63 67.45 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.388 2.254 0 N-CA-C 106.719 -1.586 . . . . 0.0 106.719 177.306 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.17 54.96 2.47 Favored 'General case' 0 C--N 1.382 1.987 0 C-N-CA 124.086 0.955 . . . . 0.0 109.044 -179.018 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.144 0 CA-C-O 125.837 2.732 . . . . 0.0 110.59 -179.844 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.14 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.27 42.2 m 78.44 -56.74 0.46 Allowed 'General case' 0 C--N 1.376 1.725 0 C-N-CA 125.958 1.703 . . . . 0.0 111.195 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 88.6 m-85 -78.77 148.12 33.09 Favored 'General case' 0 CA--C 1.575 1.932 0 CA-C-N 115.273 -0.876 . . . . 0.0 112.009 173.937 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 57.4 t -83.28 88.68 2.2 Favored 'Isoleucine or valine' 0 C--N 1.388 2.245 0 N-CA-C 105.86 -1.904 . . . . 0.0 105.86 -178.355 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 22.1 mttm -85.98 67.19 9.92 Favored 'General case' 0 C--N 1.389 2.3 0 N-CA-C 107.856 -1.164 . . . . 0.0 107.856 -175.14 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.085 0 CA-C-O 125.954 2.788 . . . . 0.0 110.872 -177.088 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.19 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.383 84.1 p 85.4 -110.32 0.01 OUTLIER 'General case' 0 CA--C 1.583 2.217 0 C-N-CA 125.69 1.596 . . . . 0.0 108.088 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 56.4 m-85 -84.22 156.76 21.87 Favored 'General case' 0 C--N 1.383 2.028 0 O-C-N 120.472 -1.393 . . . . 0.0 113.525 -175.81 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 62.7 t -82.09 91.93 2.3 Favored 'Isoleucine or valine' 0 C--N 1.387 2.201 0 N-CA-C 105.722 -1.955 . . . . 0.0 105.722 178.864 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 22.2 mttp -84.5 68.01 10.14 Favored 'General case' 0 C--N 1.39 2.339 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 -175.287 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.095 0 CA-C-O 125.972 2.796 . . . . 0.0 110.913 -177.03 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.23 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.382 68.0 p 93.54 -109.01 0.0 OUTLIER 'General case' 0 CA--C 1.586 2.36 0 C-N-CA 126.145 1.778 . . . . 0.0 108.059 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 77.9 m-85 -109.3 141.17 41.99 Favored 'General case' 0 C--N 1.381 1.942 0 O-C-N 120.912 -1.118 . . . . 0.0 112.05 -172.811 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 18.0 m -80.36 151.99 4.56 Favored 'Isoleucine or valine' 0 C--N 1.385 2.138 0 O-C-N 120.811 -1.18 . . . . 0.0 112.529 175.748 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.624 ' HZ2' ' H ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -87.15 68.4 9.93 Favored 'General case' 0 C--N 1.387 2.219 0 N-CA-C 107.734 -1.21 . . . . 0.0 107.734 -173.037 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.091 0 CA-C-O 124.184 1.945 . . . . 0.0 113.265 -177.091 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.205 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.372 82.6 p 89.2 -107.64 0.01 OUTLIER 'General case' 0 CA--C 1.583 2.238 0 C-N-CA 125.952 1.701 . . . . 0.0 107.876 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 66.6 m-85 -85.38 160.47 19.76 Favored 'General case' 0 C--N 1.382 2.006 0 O-C-N 120.64 -1.288 . . . . 0.0 113.765 -176.664 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 5.1 p -80.9 88.33 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.388 2.276 0 N-CA-C 106.747 -1.575 . . . . 0.0 106.747 177.886 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 20.0 mttm -86.02 66.86 9.78 Favored 'General case' 0 C--N 1.39 2.327 0 N-CA-C 107.918 -1.142 . . . . 0.0 107.918 -174.719 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.117 0 CA-C-O 125.941 2.781 . . . . 0.0 110.867 -176.727 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.227 -0.116 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 47.6 p -85.58 56.64 4.05 Favored 'General case' 0 C--N 1.377 1.782 0 CA-C-O 121.22 0.534 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 11.6 m-85 75.2 177.66 0.21 Allowed 'General case' 0 C--N 1.391 2.4 0 N-CA-C 115.394 1.627 . . . . 0.0 115.394 156.006 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 75.5 t -76.75 117.06 20.91 Favored 'Isoleucine or valine' 0 CA--C 1.587 2.375 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -177.2 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 43.2 mmtm -80.24 71.75 7.04 Favored 'General case' 0 C--N 1.393 2.479 0 O-C-N 120.626 -1.296 . . . . 0.0 108.517 -179.1 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.081 0 CA-C-O 124.209 1.956 . . . . 0.0 113.201 179.593 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.169 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.266 25.7 m 79.48 -45.29 0.33 Allowed 'General case' 0 C--N 1.376 1.74 0 C-N-CA 125.92 1.688 . . . . 0.0 112.94 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 30.0 m-85 -114.06 172.74 6.82 Favored 'General case' 0 CA--C 1.572 1.825 0 N-CA-C 114.696 1.369 . . . . 0.0 114.696 -169.409 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 90.4 t -70.2 108.16 2.17 Favored 'Isoleucine or valine' 0 CA--C 1.586 2.34 0 N-CA-C 106.071 -1.826 . . . . 0.0 106.071 168.938 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 30.2 mmmt -86.67 66.72 9.6 Favored 'General case' 0 C--N 1.394 2.53 0 O-C-N 120.629 -1.294 . . . . 0.0 108.294 -170.653 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.077 0 CA-C-O 124.244 1.973 . . . . 0.0 113.229 -179.242 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.167 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 20.1 t 76.33 -49.31 0.58 Allowed 'General case' 0 C--N 1.378 1.823 0 C-N-CA 125.997 1.719 . . . . 0.0 112.687 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 43.3 m-85 -124.92 162.76 23.72 Favored 'General case' 0 CA--C 1.569 1.695 0 C-N-CA 125.307 1.443 . . . . 0.0 113.749 -172.173 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 38.3 t -84.11 71.92 0.78 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.206 0 N-CA-C 106.117 -1.809 . . . . 0.0 106.117 176.819 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.08 53.82 2.79 Favored 'General case' 0 C--N 1.385 2.142 0 C-N-CA 123.333 0.653 . . . . 0.0 109.875 -175.167 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.143 0 CA-C-O 124.26 1.981 . . . . 0.0 113.038 177.797 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.207 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.27 41.1 m 77.6 -55.53 0.52 Allowed 'General case' 0 C--N 1.378 1.831 0 C-N-CA 125.94 1.696 . . . . 0.0 111.27 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 64.6 m-85 -85.97 169.47 13.2 Favored 'General case' 0 CA--C 1.573 1.849 0 C-N-CA 124.51 1.124 . . . . 0.0 113.851 174.607 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 83.9 t -76.1 98.59 1.7 Allowed 'Isoleucine or valine' 0 CA--C 1.585 2.298 0 N-CA-C 106.083 -1.821 . . . . 0.0 106.083 176.819 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 14.2 mmmm -85.96 67.31 9.96 Favored 'General case' 0 C--N 1.394 2.502 0 O-C-N 120.839 -1.163 . . . . 0.0 107.98 -174.146 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.386 2.153 0 CA-C-O 125.957 2.789 . . . . 0.0 110.833 -178.0 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.175 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.8 t 76.4 -43.52 0.46 Allowed 'General case' 0 C--N 1.377 1.803 0 C-N-CA 125.751 1.62 . . . . 0.0 113.427 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 49.1 m-85 -127.04 157.5 39.43 Favored 'General case' 0 CA--C 1.571 1.765 0 N-CA-C 114.047 1.128 . . . . 0.0 114.047 -168.704 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.7 p -71.71 133.04 32.56 Favored 'Isoleucine or valine' 0 C--N 1.39 2.35 0 C-N-CA 119.331 -0.948 . . . . 0.0 109.32 170.327 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -86.16 69.21 10.47 Favored 'General case' 0 C--N 1.39 2.334 0 O-C-N 120.625 -1.297 . . . . 0.0 107.757 -174.894 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.068 0 CA-C-O 124.211 1.957 . . . . 0.0 113.244 -177.987 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.187 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.389 82.3 p 91.5 -110.57 0.0 OUTLIER 'General case' 0 CA--C 1.584 2.262 0 C-N-CA 126.244 1.817 . . . . 0.0 108.065 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 57.8 m-85 -91.35 169.82 10.48 Favored 'General case' 0 C--N 1.381 1.936 0 N-CA-C 114.63 1.345 . . . . 0.0 114.63 -175.912 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 67.5 t -75.46 103.38 3.09 Favored 'Isoleucine or valine' 0 CA--C 1.584 2.288 0 N-CA-C 106.353 -1.721 . . . . 0.0 106.353 179.347 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 71.8 mmtt -82.31 70.53 9.27 Favored 'General case' 0 C--N 1.394 2.535 0 O-C-N 120.753 -1.217 . . . . 0.0 108.165 -173.464 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.387 2.234 0 CA-C-O 123.906 1.812 . . . . 0.0 110.584 -172.632 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.227 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.38 77.4 p 95.82 -109.58 0.0 OUTLIER 'General case' 0 CA--C 1.585 2.312 0 C-N-CA 126.383 1.873 . . . . 0.0 107.972 . . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 79.0 m-85 -96.32 139.63 32.17 Favored 'General case' 0 CA--C 1.577 1.981 0 O-C-N 120.783 -1.198 . . . . 0.0 111.849 -173.234 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.6 p -97.37 134.48 35.14 Favored 'Isoleucine or valine' 0 C--N 1.386 2.169 0 O-C-N 121.224 -0.922 . . . . 0.0 109.899 175.373 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.724 ' HZ2' ' H ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -85.95 67.79 10.12 Favored 'General case' 0 C--N 1.39 2.33 0 O-C-N 120.586 -1.322 . . . . 0.0 107.791 -174.429 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.128 0 CA-C-O 125.961 2.791 . . . . 0.0 110.847 -176.837 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.204 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.366 81.8 p 85.46 -110.4 0.01 OUTLIER 'General case' 0 CA--C 1.585 2.327 0 C-N-CA 125.747 1.619 . . . . 0.0 107.947 . . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 57.3 m-85 -82.02 156.46 24.63 Favored 'General case' 0 C--N 1.382 2.017 0 O-C-N 120.508 -1.37 . . . . 0.0 112.797 -178.876 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 43.1 t -85.63 76.27 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.388 2.267 0 N-CA-C 106.133 -1.803 . . . . 0.0 106.133 -178.848 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.03 52.6 2.44 Favored 'General case' 0 C--N 1.384 2.106 0 C-N-CA 123.613 0.765 . . . . 0.0 110.014 -176.119 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.131 0 CA-C-O 124.261 1.981 . . . . 0.0 113.005 178.265 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.187 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.271 40.0 m 78.15 -55.88 0.49 Allowed 'General case' 0 C--N 1.376 1.742 0 C-N-CA 125.838 1.655 . . . . 0.0 111.352 . . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 89.6 m-85 -78.93 141.93 37.15 Favored 'General case' 0 CA--C 1.577 2.006 0 CA-C-N 115.366 -0.833 . . . . 0.0 111.506 176.022 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 3.3 p -117.9 97.86 5.89 Favored 'Isoleucine or valine' 0 C--N 1.383 2.047 0 N-CA-C 106.798 -1.556 . . . . 0.0 106.798 -178.429 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.558 ' NZ ' ' H ' ' A' ' 2' ' ' LYS . 0.1 OUTLIER -83.19 68.31 9.55 Favored 'General case' 0 C--N 1.389 2.318 0 O-C-N 120.455 -1.403 . . . . 0.0 108.311 -177.428 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.095 0 CA-C-O 124.029 1.871 . . . . 0.0 112.935 -178.249 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.228 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.388 82.8 p 92.49 -109.94 0.0 OUTLIER 'General case' 0 CA--C 1.583 2.234 0 C-N-CA 126.317 1.847 . . . . 0.0 107.989 . . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 58.5 m-85 -91.61 170.4 9.96 Favored 'General case' 0 C--N 1.38 1.924 0 N-CA-C 114.656 1.354 . . . . 0.0 114.656 -176.205 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 74.4 t -75.77 103.62 3.46 Favored 'Isoleucine or valine' 0 CA--C 1.585 2.324 0 N-CA-C 106.421 -1.696 . . . . 0.0 106.421 179.145 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 71.3 mmtt -82.72 67.9 8.97 Favored 'General case' 0 C--N 1.394 2.519 0 O-C-N 120.922 -1.111 . . . . 0.0 108.744 -174.034 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.131 0 CA-C-O 123.792 1.758 . . . . 0.0 114.179 179.146 . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.172 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.267 39.0 m 78.8 -55.85 0.45 Allowed 'General case' 0 C--N 1.377 1.791 0 C-N-CA 125.911 1.684 . . . . 0.0 111.04 . . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 81.2 m-85 -77.48 160.01 28.97 Favored 'General case' 0 CA--C 1.573 1.862 0 CA-C-N 115.299 -0.864 . . . . 0.0 113.204 171.844 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 83.4 t -79.54 98.71 3.19 Favored 'Isoleucine or valine' 0 CA--C 1.584 2.271 0 N-CA-C 106.481 -1.674 . . . . 0.0 106.481 -177.621 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 31.2 mmtp -83.02 66.42 8.63 Favored 'General case' 0 C--N 1.393 2.465 0 O-C-N 120.942 -1.099 . . . . 0.0 108.374 -177.351 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.08 0 CA-C-O 125.925 2.774 . . . . 0.0 110.819 -178.298 . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.135 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.272 36.1 m 78.1 -50.53 0.49 Allowed 'General case' 0 C--N 1.377 1.791 0 C-N-CA 125.865 1.666 . . . . 0.0 112.339 . . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 57.2 m-85 -109.4 152.31 25.51 Favored 'General case' 0 CA--C 1.573 1.83 0 C-N-CA 124.873 1.269 . . . . 0.0 112.937 -173.487 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.5 p -84.2 71.32 0.74 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.23 0 N-CA-C 107.111 -1.44 . . . . 0.0 107.111 176.769 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 8.3 pttp -88.47 58.69 4.81 Favored 'General case' 0 C--N 1.386 2.193 0 O-C-N 121.565 -0.709 . . . . 0.0 109.604 -173.465 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.098 0 CA-C-O 125.949 2.785 . . . . 0.0 110.723 -179.704 . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.17 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.6 m -85.95 54.05 3.0 Favored 'General case' 0 CA--C 1.583 2.241 0 C-N-CA 122.578 0.351 . . . . 0.0 110.871 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 28.8 m-85 -140.06 151.52 45.46 Favored 'General case' 0 C--N 1.387 2.232 0 N-CA-C 113.735 1.013 . . . . 0.0 113.735 -163.048 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.1 p -76.37 135.26 27.2 Favored 'Isoleucine or valine' 0 C--N 1.389 2.318 0 CA-C-O 121.834 0.826 . . . . 0.0 109.713 171.613 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.412 ' NZ ' ' H ' ' A' ' 2' ' ' LYS . 0.0 OUTLIER -84.53 52.44 2.37 Favored 'General case' 0 C--N 1.389 2.3 0 O-C-N 120.632 -1.292 . . . . 0.0 110.645 -174.63 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.096 0 CA-C-O 124.262 1.982 . . . . 0.0 113.066 178.592 . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.223 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.366 83.4 p 92.91 -109.02 0.0 OUTLIER 'General case' 0 CA--C 1.585 2.31 0 C-N-CA 126.444 1.898 . . . . 0.0 107.717 . . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 58.4 m-85 -81.83 166.51 19.92 Favored 'General case' 0 C--N 1.382 1.998 0 O-C-N 120.602 -1.311 . . . . 0.0 113.709 -179.036 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 34.5 t -84.12 71.66 0.76 Allowed 'Isoleucine or valine' 0 C--N 1.387 2.209 0 N-CA-C 106.515 -1.661 . . . . 0.0 106.515 179.162 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -89.34 54.61 2.99 Favored 'General case' 0 C--N 1.384 2.071 0 C-N-CA 123.826 0.85 . . . . 0.0 109.361 -178.593 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.134 0 CA-C-O 125.845 2.736 . . . . 0.0 110.645 179.855 . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.206 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.391 82.6 p 91.26 -109.45 0.01 OUTLIER 'General case' 0 CA--C 1.583 2.225 0 C-N-CA 126.169 1.788 . . . . 0.0 108.065 . . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 59.3 m-85 -96.16 169.48 9.92 Favored 'General case' 0 C--N 1.38 1.911 0 N-CA-C 114.701 1.371 . . . . 0.0 114.701 -175.947 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 5.3 p -75.06 106.57 4.89 Favored 'Isoleucine or valine' 0 C--N 1.388 2.259 0 N-CA-C 107.241 -1.392 . . . . 0.0 107.241 175.898 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 70.8 mmtt -83.45 65.74 8.53 Favored 'General case' 0 C--N 1.394 2.522 0 O-C-N 120.56 -1.338 . . . . 0.0 108.587 -174.833 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.384 2.075 0 CA-C-O 124.25 1.976 . . . . 0.0 113.161 -179.309 . . . . . . . . 0 0 . 1 . 030 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.15 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.266 42.3 m 77.88 -56.91 0.49 Allowed 'General case' 0 C--N 1.376 1.735 0 C-N-CA 126.092 1.757 . . . . 0.0 111.119 . . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 86.8 m-85 -81.38 159.17 24.42 Favored 'General case' 0 CA--C 1.573 1.865 0 CA-C-N 115.25 -0.886 . . . . 0.0 113.07 172.492 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 6.9 p -83.11 79.8 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.388 2.257 0 N-CA-C 107.313 -1.366 . . . . 0.0 107.313 -178.271 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.7 mtpm? -86.59 65.14 8.89 Favored 'General case' 0 C--N 1.388 2.248 0 N-CA-C 108.198 -1.038 . . . . 0.0 108.198 -174.383 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.11 0 CA-C-O 124.196 1.951 . . . . 0.0 113.163 -178.329 . . . . . . . . 0 0 . 1 . 031 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.225 -0.216 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.366 73.6 p 85.2 -106.77 0.01 OUTLIER 'General case' 0 CA--C 1.585 2.292 0 C-N-CA 125.494 1.518 . . . . 0.0 107.534 . . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 77.9 m-85 -95.31 15.13 20.18 Favored 'General case' 0 C--N 1.391 2.372 0 CA-C-O 125.915 2.769 . . . . 0.0 115.971 -170.742 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 60.7 t -98.12 79.56 0.86 Allowed 'Isoleucine or valine' 0 CA--C 1.57 1.729 0 CA-C-N 110.19 -3.186 . . . . 0.0 104.5 -165.095 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 68.4 mmtt -87.13 59.81 5.81 Favored 'General case' 0 C--N 1.39 2.364 0 N-CA-C 108.66 -0.867 . . . . 0.0 108.66 -171.238 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.385 2.138 0 CA-C-O 126.041 2.829 . . . . 0.0 110.816 -178.576 . . . . . . . . 0 0 . 1 . 032 nuclear nobuild full ' A' A ' 6' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.226 -0.167 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . 0.283 50.7 m 77.65 -61.63 0.4 Allowed 'General case' 0 C--N 1.376 1.726 0 C-N-CA 125.817 1.647 . . . . 0.0 110.493 . . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 79.9 m-85 -78.26 150.01 33.48 Favored 'General case' 0 CA--C 1.574 1.898 0 CA-C-N 115.049 -0.978 . . . . 0.0 112.151 170.301 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 58.7 t -84.6 89.07 2.56 Favored 'Isoleucine or valine' 0 C--N 1.388 2.253 0 N-CA-C 106.0 -1.852 . . . . 0.0 106.0 -174.837 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 22.9 mttp -82.5 70.19 9.41 Favored 'General case' 0 C--N 1.39 2.365 0 N-CA-C 108.033 -1.099 . . . . 0.0 108.033 -176.152 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.387 2.202 0 CA-C-O 123.915 1.817 . . . . 0.0 110.555 -173.633 . . . . . . . . 0 0 . 1 stop_ save_