data_1wo4_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 1wo4 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.327 0 CA-C-O 121.284 0.564 . . . . 1.0 111.182 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . 0.444 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.3 p -55.51 -23.74 14.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.565 -179.764 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -70.65 -33.76 71.32 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 120.976 0.417 . . . . 0.0 110.376 179.5 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -113.21 21.79 14.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.946 179.534 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 36.9 t -49.02 133.68 18.04 Favored 'General case' 0 C--O 1.232 0.149 0 CA-C-N 116.266 -0.424 . . . . 0.0 111.028 179.9 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -76.91 -31.91 57.02 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.572 -179.632 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 pp -100.86 -177.6 3.52 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.832 0.349 . . . . 0.0 111.108 -179.84 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.5 m -47.55 173.55 0.01 OUTLIER 'General case' 0 C--N 1.333 -0.152 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.603 -179.622 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.6 tttt -53.57 137.57 36.39 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.126 -0.488 . . . . 0.0 111.076 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 11.1 m -115.7 157.65 23.95 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.94 -179.919 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.78 160.21 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.046 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -117.92 30.16 7.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.124 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.84 36.79 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.201 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.86 32.13 13.55 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.288 -0.415 . . . . 0.0 111.173 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.4 t-20 -79.95 80.42 6.35 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.543 179.845 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 45.9 t -57.58 -43.71 83.8 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.022 -0.536 . . . . 0.0 111.401 -179.779 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.21 -43.01 78.13 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.432 -0.349 . . . . 0.0 110.727 179.838 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.428 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.56 -30.1 71.26 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 121.244 0.545 . . . . 0.0 109.85 178.724 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.552 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.5 -58.01 3.54 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.292 -0.867 . . . . 0.02 111.182 179.309 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -60.15 -28.17 67.69 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.625 -0.261 . . . . 0.0 111.393 -179.278 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.37 -25.85 4.3 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-O 121.269 0.556 . . . . 0.0 109.707 178.641 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.75 -5.19 2.84 Favored 'General case' 0 CA--C 1.532 0.263 0 CA-C-N 115.27 -0.877 . . . . 0.02 111.73 -179.861 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.552 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -113.01 113.73 25.88 Favored 'General case' 0 C--O 1.23 0.065 0 CA-C-O 120.805 0.335 . . . . 0.0 110.929 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.17 36.64 0.17 Allowed 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.138 -0.483 . . . . 0.0 111.116 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 0.993 0 CA-C-O 118.268 -0.872 . . . . 1.0 110.856 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.323 0 CA-C-O 121.217 0.532 . . . . 1.0 111.183 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . 0.447 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.4 p -55.6 -24.06 15.56 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.565 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.589 -179.724 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.3 m -70.43 -33.46 71.35 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.321 179.487 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -113.6 21.55 14.96 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.937 179.626 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.0 t -48.74 134.42 16.23 Favored 'General case' 0 C--N 1.333 -0.129 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.005 179.9 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.29 -31.29 43.25 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.465 -179.605 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 pp -100.42 -177.17 3.42 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 120.805 0.336 . . . . 0.0 111.055 -179.788 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.6 m -47.24 172.99 0.01 OUTLIER 'General case' 0 C--N 1.333 -0.148 0 CA-C-N 116.147 -0.478 . . . . 0.0 111.625 -179.578 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 8.2 mmtp -53.54 139.35 31.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.997 -179.887 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 16.9 m -119.38 125.46 49.06 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.918 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 63.46 131.77 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.043 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.79 35.02 1.76 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.103 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -153.04 26.28 0.54 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.279 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.85 31.43 18.29 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.414 -0.357 . . . . 0.0 111.113 179.904 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -80.04 76.71 6.76 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.553 179.809 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 44.4 t -58.52 -44.32 88.93 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.375 -179.703 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -55.96 -42.97 77.03 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.467 -0.333 . . . . 0.0 110.754 179.906 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.427 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.54 -30.17 71.33 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 121.252 0.549 . . . . 0.0 109.72 178.818 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.552 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.18 -58.29 3.37 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.335 -0.848 . . . . 0.02 111.086 179.381 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -60.04 -28.29 67.65 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.632 -0.258 . . . . 0.0 111.39 -179.218 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -50.44 -25.79 4.34 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-O 121.255 0.55 . . . . 0.0 109.66 178.729 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.445 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.76 -5.34 2.83 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.315 -0.857 . . . . 0.02 111.795 -179.824 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.552 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -112.93 113.72 25.9 Favored 'General case' 0 C--O 1.231 0.123 0 CA-C-O 120.908 0.385 . . . . 0.0 110.932 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -166.2 36.69 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.149 -0.478 . . . . 0.0 111.076 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.0 pttt . . . . . 0 C--O 1.249 1.077 0 CA-C-O 118.242 -0.885 . . . . 1.0 110.933 179.967 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.343 0 CA-C-O 121.31 0.576 . . . . 1.0 111.162 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . 0.441 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.2 p -55.19 -23.62 13.61 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.552 0 CA-C-N 115.255 -0.884 . . . . 0.0 111.603 -179.789 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.57 -34.09 71.82 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.016 0.436 . . . . 0.0 110.327 179.498 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.58 21.66 15.39 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.928 179.616 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.5 t -49.31 132.74 20.07 Favored 'General case' 0 C--N 1.332 -0.158 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.982 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -73.72 -32.88 64.1 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.02 -0.536 . . . . 0.0 111.536 -179.66 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 pp -101.47 -178.29 3.69 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.853 0.359 . . . . 0.0 111.116 -179.795 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 m -48.05 174.12 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.576 -179.63 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -53.99 133.28 43.4 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.066 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 6.4 m -108.04 159.41 16.59 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.952 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.62 -176.0 0.1 Allowed 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.241 -0.436 . . . . 0.0 111.07 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -140.12 30.31 2.0 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.128 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.99 37.34 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.146 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.85 31.76 13.79 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.121 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -79.98 79.45 6.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.502 179.869 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 44.8 t -58.3 -43.99 87.28 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.346 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.336 -179.783 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.17 -43.04 77.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.831 0.348 . . . . 0.0 110.715 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.433 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.69 -29.81 70.99 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.291 0.567 . . . . 0.0 109.792 178.785 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.561 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -75.74 -58.15 3.46 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.34 -0.845 . . . . 0.02 111.152 179.341 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.3 ttt -60.04 -27.78 67.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.626 -0.261 . . . . 0.0 111.392 -179.292 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.32 -26.18 4.57 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-O 121.3 0.572 . . . . 0.0 109.612 178.648 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.22 -6.0 3.02 Favored 'General case' 0 CA--C 1.534 0.346 0 CA-C-N 115.225 -0.898 . . . . 0.02 111.616 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.561 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.5 m -112.91 41.85 1.99 Allowed 'General case' 0 C--O 1.232 0.157 0 CA-C-O 120.913 0.387 . . . . 0.0 110.755 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -103.15 36.62 2.19 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.122 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.4 mmtm . . . . . 0 C--O 1.249 1.064 0 CA-C-O 118.256 -0.878 . . . . 1.0 110.857 -179.958 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 121.26 0.553 . . . . 1.0 111.203 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . 0.433 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.1 p -54.98 -23.8 13.32 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.562 0 CA-C-N 115.305 -0.862 . . . . 0.0 111.562 -179.751 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.52 -34.44 72.31 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.295 -0.412 . . . . 0.0 110.311 179.556 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.86 21.59 15.83 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.961 179.584 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.2 t -49.77 132.2 22.04 Favored 'General case' 0 C--O 1.232 0.14 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.061 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -71.92 -33.29 68.15 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.046 -0.525 . . . . 0.0 111.529 -179.558 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 pp -101.96 -178.55 3.74 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 120.853 0.358 . . . . 0.0 111.128 -179.847 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.4 t -48.47 174.89 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.086 -0.506 . . . . 0.0 111.511 -179.65 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 56.0 mttt -54.38 131.5 42.28 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.979 -179.91 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 4.8 m -104.71 159.27 15.91 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.905 -179.88 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.74 -169.01 0.15 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.994 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -146.23 31.04 1.02 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.181 -0.463 . . . . 0.0 111.117 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.17 36.5 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.148 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.33 31.5 15.25 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.113 179.904 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -80.01 79.69 6.52 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.576 179.761 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 45.0 t -58.2 -43.91 86.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 115.918 -0.583 . . . . 0.0 111.266 -179.641 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.0 -43.06 77.3 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-O 120.839 0.352 . . . . 0.0 110.825 179.876 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.429 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.76 -30.0 71.14 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-O 121.284 0.564 . . . . 0.0 109.747 178.784 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.56 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -75.7 -58.01 3.54 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.279 -0.873 . . . . 0.02 111.199 179.298 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -60.02 -27.99 67.36 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.595 -0.275 . . . . 0.0 111.411 -179.248 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.55 -25.75 4.46 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 121.282 0.563 . . . . 0.0 109.672 178.755 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.68 -5.25 2.86 Favored 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.262 -0.881 . . . . 0.02 111.722 -179.91 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.56 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.1 m -113.04 113.84 26.03 Favored 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.873 0.368 . . . . 0.0 110.879 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -161.75 36.61 0.13 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.107 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.044 0 CA-C-O 118.248 -0.882 . . . . 1.0 110.922 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.364 0 CA-C-O 121.3 0.571 . . . . 1.0 111.183 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . 0.44 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.2 p -55.14 -23.72 13.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 CA-C-N 115.258 -0.883 . . . . 0.0 111.562 -179.786 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.51 -33.98 71.8 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 121.021 0.439 . . . . 0.0 110.357 179.483 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.73 21.61 15.38 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.974 179.572 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.3 t -49.33 132.7 20.16 Favored 'General case' 0 C--N 1.333 -0.134 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.048 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -73.59 -32.84 64.32 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.058 -0.519 . . . . 0.0 111.492 -179.6 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 pp -101.58 -178.26 3.67 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.782 0.325 . . . . 0.0 111.121 -179.766 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.7 t -48.08 174.11 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.136 -0.484 . . . . 0.0 111.549 -179.598 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 27.3 mttp -54.15 132.84 43.84 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.103 -0.499 . . . . 0.0 111.096 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 6.2 m -107.36 159.94 16.0 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.877 -179.905 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.58 -176.01 0.1 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.994 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -139.82 30.2 2.07 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.131 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -176.17 37.53 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.26 -0.427 . . . . 0.0 111.192 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.9 31.8 13.67 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.113 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -79.89 79.28 6.43 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.575 179.783 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 45.3 t -58.32 -43.8 86.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 115.985 -0.552 . . . . 0.0 111.356 -179.724 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.27 -42.99 78.34 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.471 -0.331 . . . . 0.0 110.73 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.428 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.77 -29.94 71.1 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.269 0.557 . . . . 0.0 109.788 178.799 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.559 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.6 -58.04 3.52 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.301 -0.863 . . . . 0.02 111.174 179.29 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -60.07 -27.97 67.41 Favored 'General case' 0 CA--C 1.516 -0.328 0 C-N-CA 120.961 -0.295 . . . . 0.0 111.424 -179.28 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.54 -25.8 4.5 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 121.221 0.534 . . . . 0.0 109.663 178.727 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.61 -5.31 2.89 Favored 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.293 -0.867 . . . . 0.02 111.745 -179.882 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.559 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.0 m -113.01 113.77 25.94 Favored 'General case' 0 C--N 1.339 0.116 0 CA-C-O 120.867 0.365 . . . . 0.0 110.902 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -166.74 40.01 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.083 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.094 0 CA-C-O 118.333 -0.841 . . . . 1.0 110.851 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.338 0 CA-C-O 121.3 0.571 . . . . 1.0 111.152 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.4 p -56.96 -23.25 17.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 CA-C-N 115.256 -0.884 . . . . 0.0 111.52 -179.735 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.5 t -71.26 -35.14 71.28 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.623 179.844 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.33 16.94 24.14 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.045 -0.525 . . . . 0.0 111.234 179.874 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.472 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.0 t -59.34 148.25 33.06 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-O 120.96 0.41 . . . . 0.0 110.939 179.895 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -108.89 -29.15 8.76 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.999 179.826 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.2 pp -103.91 110.23 22.29 Favored 'General case' 0 N--CA 1.453 -0.32 0 CA-C-N 116.324 -0.398 . . . . 0.0 111.086 -179.858 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.66 177.53 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.32 -179.864 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.53 82.23 0.19 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.07 -0.514 . . . . 0.0 111.175 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 95.7 m -153.23 75.71 1.08 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.725 179.702 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 63.44 125.45 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.076 -179.856 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.27 35.02 1.67 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.164 -179.889 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -142.91 27.45 1.63 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.326 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.17 30.34 19.28 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.159 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -80.68 82.38 6.7 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.677 179.734 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 41.5 t -58.79 -43.36 87.87 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-N 116.059 -0.519 . . . . 0.0 111.194 -179.711 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.98 -42.85 80.96 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.467 -0.333 . . . . 0.0 110.64 179.876 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.416 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.29 -28.39 69.69 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.243 0.545 . . . . 0.0 109.746 178.864 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.584 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.8 t60 -77.27 -57.83 3.61 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.44 -0.8 . . . . 0.02 111.056 179.36 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.13 -27.33 66.97 Favored 'General case' 0 CA--C 1.517 -0.312 0 CA-C-N 116.569 -0.287 . . . . 0.0 111.303 -179.421 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -50.12 -26.53 4.58 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 121.391 0.615 . . . . 0.0 109.665 178.613 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.452 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -132.78 -6.3 3.18 Favored 'General case' 0 N--CA 1.454 -0.267 0 CA-C-N 115.279 -0.873 . . . . 0.02 111.636 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.584 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.5 m -112.52 41.88 1.94 Allowed 'General case' 0 C--O 1.231 0.116 0 CA-C-O 120.872 0.368 . . . . 0.0 110.731 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -97.11 38.68 1.22 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.134 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 7.3 pttm . . . . . 0 C--O 1.249 1.038 0 CA-C-O 118.276 -0.869 . . . . 1.0 110.888 -179.965 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.4 0 CA-C-O 121.291 0.567 . . . . 1.0 111.153 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.8 p -58.57 -25.04 27.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.572 0 CA-C-N 115.273 -0.876 . . . . 0.0 111.496 -179.83 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.0 m -71.95 -32.24 67.1 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.622 179.855 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -109.01 16.32 22.69 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.109 -0.496 . . . . 0.0 111.293 179.738 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.47 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.0 t -57.97 143.43 43.12 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-O 120.88 0.371 . . . . 0.0 110.944 179.796 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.58 -30.28 13.38 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.068 -0.514 . . . . 0.0 111.009 179.855 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 pp -103.02 103.84 13.97 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.291 -0.413 . . . . 0.0 110.973 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -47.13 166.61 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.356 -179.843 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 63.4 101.58 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.076 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 13.9 m -157.78 -56.66 0.08 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.826 179.888 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -123.29 122.21 37.76 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.029 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.62 28.21 3.92 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.152 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -176.6 37.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.301 -0.409 . . . . 0.0 111.094 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 65.19 30.09 11.55 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.157 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 9.4 t30 -83.4 73.55 10.15 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.577 179.733 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 40.6 t -58.5 -43.84 87.77 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.383 0 CA-C-N 115.987 -0.551 . . . . 0.0 111.333 -179.682 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.03 -43.85 70.5 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.447 -0.342 . . . . 0.0 110.763 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.413 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -62.99 -27.66 69.56 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 121.253 0.549 . . . . 0.0 109.851 178.794 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.569 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.8 t60 -80.0 -58.71 3.03 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.282 -0.872 . . . . 0.02 111.057 179.398 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.7 ttt -59.05 -29.35 67.23 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.526 -0.306 . . . . 0.0 111.291 -179.343 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 19.5 m -51.8 -23.01 4.12 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.03 0.443 . . . . 0.0 109.835 178.805 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.464 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.1 p-80 -135.6 -3.85 2.32 Favored 'General case' 0 CA--C 1.533 0.316 0 CA-C-N 115.834 -0.621 . . . . 0.02 111.467 179.784 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.569 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -114.84 115.57 27.19 Favored 'General case' 0 C--N 1.339 0.128 0 CA-C-O 120.847 0.356 . . . . 0.0 110.792 179.934 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -169.95 37.03 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.115 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 1.013 0 CA-C-O 118.262 -0.875 . . . . 1.0 110.88 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.351 0 CA-C-O 121.327 0.584 . . . . 1.0 111.13 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . 0.401 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.7 p -55.43 -22.68 12.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 CA-C-N 115.148 -0.933 . . . . 0.0 111.671 -179.763 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.6 m -70.15 -36.91 75.05 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 120.989 0.423 . . . . 0.0 110.504 179.593 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.08 20.13 19.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.027 179.577 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 44.1 t -50.3 138.28 16.96 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.268 -0.424 . . . . 0.0 111.101 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -85.13 -31.13 23.46 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.012 -0.54 . . . . 0.0 111.574 -179.632 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -100.88 -178.81 3.87 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.829 0.347 . . . . 0.0 111.108 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.4 m -45.88 168.21 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.466 -179.633 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -57.28 109.08 0.61 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 50.8 m -77.37 143.74 38.48 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.94 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.64 -169.32 0.14 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.075 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -151.91 35.0 0.54 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.246 -0.434 . . . . 0.0 111.117 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -162.42 30.16 0.11 Allowed 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.148 -0.478 . . . . 0.0 111.208 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.09 31.3 13.53 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.129 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -79.93 75.38 6.66 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.49 179.765 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 41.8 t -58.62 -44.27 89.22 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 115.922 -0.581 . . . . 0.0 111.461 -179.636 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -55.39 -43.31 75.06 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.518 -0.31 . . . . 0.0 110.774 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.413 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.96 -26.95 68.52 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.208 0.528 . . . . 0.0 109.812 178.869 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.575 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -79.38 -57.89 3.48 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.296 -0.865 . . . . 0.02 111.24 179.381 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.0 ttt -59.94 -27.83 67.12 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.549 -0.296 . . . . 0.0 111.476 -179.268 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -49.84 -26.32 3.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 121.324 0.583 . . . . 0.0 109.72 178.748 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.441 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.41 -6.26 2.94 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.253 -0.885 . . . . 0.02 111.712 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.575 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.1 m -111.84 41.93 1.84 Allowed 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.971 0.415 . . . . 0.0 110.751 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -97.51 38.05 1.31 Allowed 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.059 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.5 ptmt . . . . . 0 C--O 1.248 1.014 0 CA-C-O 118.263 -0.875 . . . . 1.0 110.923 179.982 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 121.328 0.585 . . . . 1.0 111.149 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . 0.405 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.4 p -55.22 -22.92 12.42 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 CA-C-N 115.244 -0.889 . . . . 0.0 111.622 -179.717 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.1 -36.87 75.17 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 120.937 0.398 . . . . 0.0 110.45 179.561 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.99 20.02 19.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.996 -0.547 . . . . 0.0 111.026 179.608 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 44.7 t -50.58 138.77 17.2 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 116.332 -0.395 . . . . 0.0 111.083 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.12 -30.79 22.26 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.979 -0.555 . . . . 0.0 111.576 -179.632 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -101.17 -178.63 3.8 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 120.823 0.344 . . . . 0.0 111.092 -179.909 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 40.9 t -46.57 169.66 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 116.239 -0.437 . . . . 0.0 111.484 -179.684 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 16.0 ttmt -56.48 116.28 3.0 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.135 -0.484 . . . . 0.0 111.027 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 53.9 m -87.74 159.92 18.28 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.896 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 58.91 -175.69 0.09 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.083 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.35 30.45 1.56 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.189 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.89 38.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.202 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 65.35 32.08 10.01 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.297 -0.411 . . . . 0.0 111.189 179.914 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -79.84 77.95 6.46 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.499 179.753 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 39.7 t -59.13 -43.95 90.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.326 0 CA-C-N 115.917 -0.583 . . . . 0.0 111.389 -179.568 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -55.76 -43.28 76.54 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.456 -0.338 . . . . 0.0 110.792 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.411 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.95 -26.9 68.5 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 121.271 0.558 . . . . 0.0 109.774 178.883 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.573 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -79.67 -57.8 3.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.33 -0.85 . . . . 0.02 111.22 179.5 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.3 ttm -60.01 -28.0 67.35 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.646 -0.252 . . . . 0.0 111.47 -179.257 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -49.72 -26.29 3.67 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 121.32 0.581 . . . . 0.0 109.785 178.697 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.443 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.47 -6.35 2.92 Favored 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.18 -0.918 . . . . 0.02 111.67 -179.882 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.573 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.1 m -111.81 59.54 0.62 Allowed 'General case' 0 C--O 1.231 0.106 0 CA-C-O 120.956 0.408 . . . . 0.0 110.752 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -107.28 37.2 2.45 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.105 -0.498 . . . . 0.0 111.08 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.054 0 CA-C-O 118.221 -0.895 . . . . 1.0 110.886 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 121.271 0.557 . . . . 1.0 111.167 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.3 p -55.11 -23.38 12.98 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.599 0 CA-C-N 115.236 -0.893 . . . . 0.0 111.645 -179.781 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.89 -34.72 71.85 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.34 179.642 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.16 21.4 16.39 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.966 -0.561 . . . . 0.0 111.053 179.562 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.1 t -50.38 128.88 20.8 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.18 -35.56 79.21 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.928 -0.578 . . . . 0.0 111.507 -179.706 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 pp -104.37 179.53 4.25 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-O 120.923 0.392 . . . . 0.0 111.102 -179.826 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.44 -176.36 0.0 OUTLIER 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 116.067 -0.515 . . . . 0.0 111.476 -179.701 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -54.31 127.76 28.55 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.088 -0.505 . . . . 0.0 111.108 179.898 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.3 m -95.12 -63.55 1.15 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.893 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -95.51 136.45 35.87 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.09 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.69 30.43 2.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.088 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -162.78 30.35 0.1 Allowed 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.118 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.55 30.43 12.82 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.116 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -83.97 72.62 10.43 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.51 179.77 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 39.1 t -59.35 -44.45 92.47 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.359 0 CA-C-N 115.975 -0.557 . . . . 0.0 111.403 -179.664 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.32 -43.62 71.33 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.474 -0.33 . . . . 0.0 110.809 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.431 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.52 -29.83 71.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 121.21 0.528 . . . . 0.0 109.758 178.839 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.578 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.57 -57.63 3.75 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.273 -0.876 . . . . 0.02 111.254 179.287 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -59.97 -27.37 66.76 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.587 -0.279 . . . . 0.0 111.338 -179.389 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.3 -26.29 4.66 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 121.336 0.588 . . . . 0.0 109.657 178.613 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -132.85 -6.33 3.15 Favored 'General case' 0 N--CA 1.453 -0.314 0 CA-C-N 115.263 -0.881 . . . . 0.02 111.564 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.578 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.3 m -112.83 46.21 1.24 Allowed 'General case' 0 C--O 1.231 0.105 0 CA-C-O 120.86 0.362 . . . . 0.0 110.766 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -96.16 41.16 1.11 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.133 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.073 0 CA-C-O 118.199 -0.905 . . . . 1.0 110.878 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.372 0 CA-C-O 121.271 0.558 . . . . 1.0 111.132 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.5 p -57.76 -22.05 17.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 CA-C-N 115.286 -0.87 . . . . 0.0 111.651 -179.859 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -70.25 -37.68 74.98 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.788 179.813 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.25 17.72 23.52 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.298 179.854 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.486 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.4 t -60.2 140.04 57.21 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 120.903 0.382 . . . . 0.0 110.934 179.918 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.61 -33.29 18.91 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.81 179.7 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -104.12 95.91 6.3 Favored 'General case' 0 N--CA 1.453 -0.312 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.794 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 t -46.46 163.06 0.04 OUTLIER 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.441 -179.788 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 16.7 mttp 62.68 92.28 0.06 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.989 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.4 m -138.28 12.6 2.81 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.292 -0.413 . . . . 0.0 111.477 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 174.09 -39.91 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.157 0 CA-C-O 120.85 0.357 . . . . 0.0 111.066 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.71 28.22 17.38 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.011 -179.915 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.24 27.45 0.25 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.315 -0.402 . . . . 0.0 111.204 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.05 30.83 18.0 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.405 -0.362 . . . . 0.0 111.262 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -89.58 79.45 6.85 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.582 179.729 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 29.5 t -63.67 -43.16 98.0 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.372 0 CA-C-N 115.967 -0.56 . . . . 0.0 111.435 -179.65 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.53 -43.01 79.43 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 120.762 0.315 . . . . 0.0 110.756 179.913 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.419 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.27 -28.15 69.52 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.208 0.528 . . . . 0.0 109.775 178.803 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.581 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.6 t60 -76.88 -58.34 3.33 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.277 -0.874 . . . . 0.02 111.186 179.381 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.4 ttm -59.64 -28.08 66.92 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.665 -0.243 . . . . 0.0 111.415 -179.253 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.25 -25.8 4.06 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-O 121.322 0.582 . . . . 0.0 109.767 178.671 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.8 -5.48 2.82 Favored 'General case' 0 CA--C 1.533 0.307 0 CA-C-N 115.291 -0.868 . . . . 0.02 111.749 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.581 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -112.38 114.89 27.86 Favored 'General case' 0 C--O 1.231 0.085 0 CA-C-O 120.814 0.34 . . . . 0.0 110.832 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -163.62 36.62 0.09 Allowed 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.099 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.059 0 CA-C-O 118.205 -0.902 . . . . 1.0 110.869 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 121.193 0.521 . . . . 1.0 111.146 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.5 p -57.81 -21.7 17.04 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.589 0 CA-C-N 115.339 -0.846 . . . . 0.0 111.617 -179.836 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 m -70.52 -37.65 74.13 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.341 -0.391 . . . . 0.0 110.7 179.854 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.52 17.84 23.2 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.279 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.488 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.5 t -60.08 140.26 56.97 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 120.917 0.389 . . . . 0.0 110.887 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -88.14 -33.31 18.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.758 179.633 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -103.87 95.71 6.2 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.82 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.2 m -46.41 163.04 0.04 OUTLIER 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.187 -0.461 . . . . 0.0 111.459 -179.789 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 62.78 92.25 0.06 Allowed 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.014 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.6 m -138.49 12.83 2.76 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.256 -0.429 . . . . 0.0 111.497 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 173.66 -40.29 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 120.829 0.347 . . . . 0.0 111.074 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.73 28.38 17.47 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.141 -0.481 . . . . 0.0 111.09 -179.887 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.36 27.46 0.24 Allowed 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.235 -0.438 . . . . 0.0 111.21 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.02 30.99 18.09 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.328 -0.396 . . . . 0.0 111.21 179.926 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -89.74 78.9 6.84 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.526 179.708 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 38.1 t -63.01 -43.4 99.05 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.387 0 CA-C-N 115.978 -0.555 . . . . 0.0 111.369 -179.641 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.5 -42.83 79.0 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.49 -0.323 . . . . 0.0 110.694 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.421 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.3 -28.37 69.67 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-O 121.238 0.542 . . . . 0.0 109.695 178.796 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.582 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -76.7 -58.29 3.37 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.397 -0.82 . . . . 0.02 111.168 179.45 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.9 ttt -59.82 -27.7 66.84 Favored 'General case' 0 C--N 1.329 -0.319 0 C-N-CA 121.026 -0.269 . . . . 0.0 111.383 -179.284 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.21 -26.05 4.27 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 121.308 0.575 . . . . 0.0 109.685 178.677 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.37 -6.15 2.96 Favored 'General case' 0 CA--C 1.533 0.317 0 CA-C-N 115.302 -0.863 . . . . 0.02 111.645 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.582 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.12 41.8 1.9 Allowed 'General case' 0 C--O 1.231 0.121 0 CA-C-O 120.88 0.371 . . . . 0.0 110.782 179.923 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -95.29 43.41 1.09 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.139 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 4.0 ptmt . . . . . 0 C--O 1.249 1.027 0 CA-C-O 118.223 -0.894 . . . . 1.0 110.854 -179.982 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.397 0 CA-C-O 121.324 0.583 . . . . 1.0 111.139 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . 0.447 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.4 p -54.08 -24.49 11.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.647 -179.911 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.91 -30.94 64.3 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.475 179.744 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.12 15.18 24.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.083 -0.508 . . . . 0.0 111.281 179.827 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.427 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 52.9 t -55.72 142.81 32.95 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-O 120.87 0.367 . . . . 0.0 110.81 179.85 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.7 -26.95 14.99 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.686 -179.583 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -91.69 173.51 7.84 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.834 0.349 . . . . 0.0 111.23 -179.775 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.6 m -51.97 -176.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.53 -179.595 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.2 mttp -47.97 138.3 9.15 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.053 -0.521 . . . . 0.0 111.1 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.8 m -118.37 -40.22 2.95 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.094 -0.503 . . . . 0.0 111.037 -179.823 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -137.31 129.67 29.66 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.214 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.13 29.32 3.56 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.098 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.56 28.81 0.19 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.193 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.63 30.8 12.5 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.192 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -82.19 72.05 9.25 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 121.042 0.449 . . . . 0.0 110.562 179.705 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 41.5 t -60.15 -44.42 95.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.326 0 CA-C-N 115.871 -0.604 . . . . 0.0 111.405 -179.62 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.15 -43.55 70.68 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 120.795 0.331 . . . . 0.0 110.863 -179.923 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.432 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.52 -30.02 71.2 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.199 0.523 . . . . 0.0 109.739 178.801 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.573 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.62 -57.56 3.78 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.287 -0.87 . . . . 0.02 111.253 179.402 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.1 ttt -60.08 -27.13 66.73 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.561 -0.29 . . . . 0.0 111.431 -179.392 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -50.23 -26.42 4.68 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.32 0.581 . . . . 0.0 109.612 178.619 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.67 -6.72 3.22 Favored 'General case' 0 CA--C 1.532 0.271 0 CA-C-N 115.228 -0.896 . . . . 0.02 111.564 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.573 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.8 m -112.37 45.17 1.32 Allowed 'General case' 0 C--O 1.231 0.102 0 CA-C-O 120.907 0.384 . . . . 0.0 110.806 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -96.8 40.06 1.15 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.063 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 1.023 0 CA-C-O 118.207 -0.901 . . . . 1.0 110.929 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.412 0 CA-C-O 121.236 0.541 . . . . 1.0 111.115 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.4 p -57.5 -22.04 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.546 -179.77 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 m -70.6 -37.13 73.84 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.72 179.857 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.54 17.66 23.49 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.323 179.854 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.485 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.3 t -59.97 139.94 57.07 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 120.849 0.357 . . . . 0.0 110.939 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.35 -33.37 19.19 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.85 179.649 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -104.05 96.29 6.56 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.807 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.57 163.2 0.04 OUTLIER 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.483 -179.81 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 62.36 92.03 0.06 Allowed 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.947 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.3 m -137.66 12.06 2.94 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.271 -0.422 . . . . 0.0 111.428 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 173.93 -40.23 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.18 0 CA-C-O 120.864 0.364 . . . . 0.0 111.128 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.8 28.16 17.25 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.012 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.56 26.97 0.28 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.233 -0.439 . . . . 0.0 111.261 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.11 30.86 17.89 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.308 -0.405 . . . . 0.0 111.275 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.4 t-20 -89.44 77.43 7.32 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.583 179.777 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 39.0 t -61.77 -43.74 97.71 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.337 0 CA-C-N 115.999 -0.546 . . . . 0.0 111.384 -179.685 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.46 -42.94 79.04 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.496 -0.32 . . . . 0.0 110.681 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.419 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.09 -28.35 69.72 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-O 121.265 0.555 . . . . 0.0 109.77 178.841 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.584 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.6 t60 -76.75 -58.4 3.31 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.389 -0.823 . . . . 0.02 111.24 179.341 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.74 -27.73 66.75 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 120.643 0.259 . . . . 0.0 111.366 -179.226 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -50.22 -26.07 4.3 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.265 0.555 . . . . 0.0 109.698 178.657 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.41 -6.13 2.95 Favored 'General case' 0 CA--C 1.533 0.307 0 CA-C-N 115.19 -0.914 . . . . 0.02 111.674 -179.91 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.584 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.14 59.28 0.63 Allowed 'General case' 0 C--O 1.232 0.137 0 CA-C-O 120.872 0.367 . . . . 0.0 110.793 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -126.5 67.56 1.23 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.054 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.043 0 CA-C-O 118.287 -0.863 . . . . 1.0 110.932 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.394 0 CA-C-O 121.371 0.605 . . . . 1.0 111.135 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.2 p -55.61 -23.37 14.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 CA-C-N 115.182 -0.917 . . . . 0.0 111.604 -179.802 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.58 -33.46 66.76 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 120.988 0.423 . . . . 0.0 110.403 179.575 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.44 21.9 15.21 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.98 179.612 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.4 t -48.47 131.29 17.19 Favored 'General case' 0 C--O 1.231 0.107 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.015 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -71.79 -33.27 68.44 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.079 -0.509 . . . . 0.0 111.517 -179.589 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.3 pp -102.05 -177.27 3.36 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.798 0.332 . . . . 0.0 111.135 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.4 t -53.75 -170.81 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.519 -179.522 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 27.3 mttp -52.39 152.98 3.16 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.065 -0.516 . . . . 0.0 111.146 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 2.1 m -135.61 134.58 39.45 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.889 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 75.5 -56.67 0.6 Allowed 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.284 -0.416 . . . . 0.0 111.395 179.926 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 76.58 31.15 0.59 Allowed 'General case' 0 C--N 1.333 -0.142 0 CA-C-O 120.887 0.375 . . . . 0.0 110.906 -179.769 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -160.49 29.47 0.16 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.004 -0.544 . . . . 0.0 110.897 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.75 31.01 18.57 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.083 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -94.66 77.86 3.75 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.548 179.818 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 40.0 t -59.45 -43.95 91.68 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.008 -0.542 . . . . 0.0 111.254 -179.761 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -55.94 -43.01 77.04 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-O 120.75 0.31 . . . . 0.0 110.723 179.931 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.424 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.02 -30.19 71.41 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.203 0.525 . . . . 0.0 109.744 178.851 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.557 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -74.96 -58.46 3.27 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.361 -0.836 . . . . 0.02 111.159 179.334 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.0 -28.14 67.46 Favored 'General case' 0 C--N 1.329 -0.293 0 C-N-CA 121.009 -0.276 . . . . 0.0 111.393 -179.246 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -50.54 -25.72 4.41 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.311 0.577 . . . . 0.0 109.693 178.714 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.66 -5.18 2.87 Favored 'General case' 0 CA--C 1.533 0.29 0 CA-C-N 115.305 -0.861 . . . . 0.02 111.787 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.557 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.0 m -112.98 114.01 26.31 Favored 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.807 0.337 . . . . 0.0 110.89 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -163.32 36.62 0.09 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.7 pttt . . . . . 0 C--O 1.25 1.081 0 CA-C-O 118.226 -0.892 . . . . 1.0 110.922 -179.957 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.368 0 CA-C-O 121.389 0.614 . . . . 1.0 111.163 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . 0.43 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 6.1 p -52.54 -24.66 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 CA-C-N 115.096 -0.956 . . . . 0.0 111.759 -179.785 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.99 -33.5 70.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.98 0.419 . . . . 0.0 110.463 179.456 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.78 18.71 20.49 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.909 -0.587 . . . . 0.0 111.087 179.655 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 42.4 t -52.44 136.58 31.41 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.979 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.49 -32.86 54.53 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.933 -0.576 . . . . 0.0 111.486 -179.683 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -103.58 -179.34 3.92 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 120.816 0.341 . . . . 0.0 111.176 -179.79 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -54.59 -171.11 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.365 -179.631 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -52.85 142.4 19.22 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.121 -0.49 . . . . 0.0 111.056 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 5.8 m -120.36 23.03 11.1 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.145 -179.822 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 179.35 -169.02 0.1 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 120.865 0.364 . . . . 0.0 111.026 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -143.1 28.05 1.56 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.167 179.905 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -169.86 32.88 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.252 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.36 36.83 11.29 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 120.844 0.354 . . . . 0.0 111.27 179.851 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -79.78 77.38 6.41 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.015 0.435 . . . . 0.0 110.424 179.692 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 32.0 t -61.59 -43.88 97.72 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.383 0 CA-C-N 115.888 -0.597 . . . . 0.0 111.439 -179.569 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -55.22 -43.29 74.37 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.466 -0.334 . . . . 0.0 110.936 -179.891 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.427 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -65.42 -27.02 68.24 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-O 121.21 0.528 . . . . 0.0 109.789 178.905 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.581 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -80.26 -56.93 3.86 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.307 -0.861 . . . . 0.02 111.317 179.514 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.1 ttm -60.14 -27.16 66.85 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.678 -0.237 . . . . 0.0 111.417 -179.34 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -49.9 -26.54 4.21 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.458 0.647 . . . . 0.0 109.727 178.642 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.44 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.92 -6.76 3.11 Favored 'General case' 0 CA--C 1.532 0.282 0 CA-C-N 115.087 -0.96 . . . . 0.02 111.541 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.581 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.3 m -112.23 41.87 1.9 Allowed 'General case' 0 C--O 1.233 0.185 0 CA-C-O 120.856 0.36 . . . . 0.0 110.714 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -102.72 37.26 1.97 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.092 -179.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.2 ptmm? . . . . . 0 C--O 1.249 1.048 0 CA-C-O 118.302 -0.856 . . . . 1.0 110.904 -179.967 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.383 0 CA-C-O 121.292 0.568 . . . . 1.0 111.171 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . 0.447 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.2 p -53.6 -24.79 10.09 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.569 0 CA-C-N 115.18 -0.918 . . . . 0.0 111.616 -179.838 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m -72.28 -31.18 65.52 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.515 179.601 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.8 15.99 23.13 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.986 -0.552 . . . . 0.0 111.264 179.713 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.415 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 49.1 t -54.64 141.33 32.27 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.87 0.367 . . . . 0.0 110.844 179.865 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.68 -27.7 16.39 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.625 -179.488 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -93.04 175.64 6.71 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 120.852 0.358 . . . . 0.0 111.125 -179.609 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -53.69 -171.38 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.074 -0.512 . . . . 0.0 111.568 -179.596 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 7.3 mttp -50.86 140.81 14.43 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.064 -0.516 . . . . 0.0 111.082 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.7 m -121.87 -42.2 2.41 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.01 -179.815 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -135.03 129.81 34.68 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.175 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.11 29.18 3.62 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.092 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.89 29.04 0.18 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.113 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.53 30.56 12.82 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.213 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -81.96 72.36 9.01 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.499 179.769 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 38.9 t -60.02 -44.43 94.77 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.368 0 CA-C-N 115.935 -0.575 . . . . 0.0 111.429 -179.613 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.14 -43.6 70.66 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.452 -0.34 . . . . 0.0 110.869 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.433 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.6 -29.88 71.06 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.296 0.57 . . . . 0.0 109.824 178.858 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.572 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -76.76 -57.54 3.79 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.263 -0.88 . . . . 0.02 111.177 179.366 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -60.08 -27.12 66.73 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.59 -0.277 . . . . 0.0 111.404 -179.373 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -50.19 -26.52 4.69 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.246 0.546 . . . . 0.0 109.607 178.622 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.63 -6.68 3.24 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.201 -0.909 . . . . 0.02 111.617 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.572 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 3.0 m -112.41 60.22 0.63 Allowed 'General case' 0 C--O 1.231 0.119 0 CA-C-O 120.864 0.364 . . . . 0.0 110.81 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -99.45 35.67 1.91 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.066 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.068 0 CA-C-O 118.184 -0.913 . . . . 1.0 110.942 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.381 0 CA-C-O 121.307 0.575 . . . . 1.0 111.113 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.4 p -57.44 -22.09 16.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 CA-C-N 115.253 -0.885 . . . . 0.0 111.603 -179.82 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -70.39 -37.38 74.5 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.702 179.848 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.25 17.5 23.89 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.305 179.905 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.485 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 41.9 t -60.09 139.91 57.19 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-O 120.869 0.366 . . . . 0.0 110.965 179.921 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.23 -33.35 19.34 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.772 179.712 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -104.14 96.38 6.61 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.852 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 m -46.48 164.45 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.494 -179.797 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 61.01 91.82 0.05 Allowed 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.936 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.3 m -137.26 11.79 3.03 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.49 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 174.4 -39.65 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 120.891 0.377 . . . . 0.0 111.096 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.43 28.18 17.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.093 -0.503 . . . . 0.0 111.113 -179.874 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.02 27.35 0.26 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.253 -0.43 . . . . 0.0 111.219 179.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.87 30.97 18.35 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.358 -0.383 . . . . 0.0 111.235 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -89.36 78.21 7.24 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.543 179.756 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 38.5 t -62.84 -43.52 98.91 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.375 0 CA-C-N 115.963 -0.562 . . . . 0.0 111.319 -179.59 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.46 -42.95 79.05 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 120.748 0.308 . . . . 0.0 110.713 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.418 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.29 -28.24 69.59 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-O 121.141 0.496 . . . . 0.0 109.688 178.856 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.582 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -76.76 -58.32 3.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.343 -0.844 . . . . 0.02 111.246 179.387 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.2 ttm -59.84 -27.69 66.86 Favored 'General case' 0 C--N 1.329 -0.308 0 C-N-CA 121.02 -0.272 . . . . 0.0 111.372 -179.296 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.28 -26.02 4.34 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-O 121.315 0.578 . . . . 0.0 109.686 178.651 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.45 -6.05 2.93 Favored 'General case' 0 CA--C 1.532 0.279 0 CA-C-N 115.297 -0.865 . . . . 0.02 111.706 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.582 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.21 59.44 0.63 Allowed 'General case' 0 N--CA 1.455 -0.175 0 CA-C-O 120.937 0.399 . . . . 0.0 110.816 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -122.38 65.55 0.94 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.131 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.8 pttt . . . . . 0 C--O 1.249 1.033 0 CA-C-O 118.247 -0.883 . . . . 1.0 110.871 -179.922 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.347 0 CA-C-O 121.33 0.586 . . . . 1.0 111.104 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . 0.44 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.2 p -53.47 -24.81 9.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 CA-C-N 115.165 -0.925 . . . . 0.0 111.646 -179.869 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.6 m -71.96 -31.52 66.39 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.485 179.642 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.43 15.88 23.54 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.993 -0.549 . . . . 0.0 111.265 179.775 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.418 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 48.8 t -54.96 141.58 33.22 Favored 'General case' 0 C--N 1.333 -0.137 0 CA-C-O 120.858 0.361 . . . . 0.0 110.843 179.888 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.95 -27.95 16.07 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.573 -179.558 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -93.19 173.85 7.52 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 120.854 0.359 . . . . 0.0 111.177 -179.686 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.1 m -52.03 -175.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.077 -0.51 . . . . 0.0 111.632 -179.613 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 39.5 mtpt -49.02 137.56 12.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.115 -0.493 . . . . 0.0 111.097 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.8 m -116.82 -39.18 3.31 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.111 -179.84 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -138.23 130.56 28.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.16 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.12 29.56 3.46 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.025 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.13 28.96 0.21 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.138 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.42 30.62 13.05 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.221 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -81.38 72.01 8.4 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.498 179.705 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 38.1 t -60.8 -44.4 97.44 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.377 0 CA-C-N 115.885 -0.598 . . . . 0.0 111.458 -179.604 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.2 -43.62 70.91 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 120.782 0.325 . . . . 0.0 110.859 -179.908 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.429 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.83 -29.99 71.13 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.2 0.524 . . . . 0.0 109.773 178.878 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.568 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.56 -57.41 3.88 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.22 -0.9 . . . . 0.02 111.223 179.42 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -60.15 -27.35 67.01 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.541 -0.299 . . . . 0.0 111.415 -179.31 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -50.35 -26.15 4.6 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 121.309 0.576 . . . . 0.0 109.655 178.704 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.444 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -133.21 -5.76 3.02 Favored 'General case' 0 CA--C 1.533 0.293 0 CA-C-N 115.236 -0.893 . . . . 0.02 111.705 -179.916 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.568 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -112.51 113.31 25.42 Favored 'General case' 0 N--CA 1.457 -0.107 0 CA-C-O 120.86 0.362 . . . . 0.0 110.94 -179.902 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.5 37.26 0.16 Allowed 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.094 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.045 0 CA-C-O 118.262 -0.875 . . . . 1.0 110.917 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.406 0 CA-C-O 121.255 0.55 . . . . 1.0 111.167 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.5 p -57.53 -21.9 16.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 CA-C-N 115.3 -0.864 . . . . 0.0 111.595 -179.822 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m -70.65 -37.08 73.7 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.866 0.365 . . . . 0.0 110.764 179.779 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.59 17.68 23.43 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.258 179.847 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.487 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.5 t -59.99 139.6 57.32 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-O 120.887 0.375 . . . . 0.0 110.981 179.866 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.34 -33.7 20.49 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.757 179.758 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -104.31 95.73 6.15 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.837 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 15.2 m -46.84 163.73 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.442 -179.719 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 11.0 mmpt? 62.09 89.54 0.08 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.914 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.3 m -134.47 8.96 3.67 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.523 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 177.35 -39.37 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.924 0.392 . . . . 0.0 111.103 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.55 28.46 17.72 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.082 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.5 26.95 0.29 Allowed 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.244 -0.434 . . . . 0.0 111.231 -179.931 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.54 30.82 18.89 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 116.305 -0.407 . . . . 0.0 111.265 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -89.95 78.98 6.67 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.509 179.783 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 37.4 t -63.2 -43.44 98.79 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.353 0 CA-C-N 116.04 -0.527 . . . . 0.0 111.359 -179.622 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.22 -43.01 78.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.449 -0.342 . . . . 0.0 110.81 179.92 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . 0.417 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.14 -28.09 69.53 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 121.308 0.575 . . . . 0.0 109.779 178.819 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . 0.583 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -77.39 -58.2 3.41 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.292 -0.867 . . . . 0.02 111.268 179.43 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -59.68 -28.02 66.91 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.578 -0.283 . . . . 0.0 111.399 -179.211 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.1 -25.99 4.03 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 121.337 0.589 . . . . 0.0 109.781 178.697 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.65 -5.62 2.87 Favored 'General case' 0 CA--C 1.532 0.264 0 CA-C-N 115.16 -0.927 . . . . 0.02 111.726 -179.865 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.583 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -112.25 114.94 28.0 Favored 'General case' 0 C--O 1.232 0.149 0 CA-C-O 120.839 0.352 . . . . 0.0 110.854 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -161.3 36.99 0.14 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.033 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.072 0 CA-C-O 118.233 -0.889 . . . . 1.0 110.89 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.327 0 CA-C-O 121.284 0.564 . . . . 1.0 111.182 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.444 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.3 p -55.51 -23.74 14.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.565 -179.764 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -70.65 -33.76 71.32 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 120.976 0.417 . . . . 0.0 110.376 179.5 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -113.21 21.79 14.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.946 179.534 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 36.9 t -49.02 133.68 18.04 Favored 'General case' 0 C--O 1.232 0.149 0 CA-C-N 116.266 -0.424 . . . . 0.0 111.028 179.9 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -76.91 -31.91 57.02 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.572 -179.632 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 pp -100.86 -177.6 3.52 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.832 0.349 . . . . 0.0 111.108 -179.84 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.5 m -47.55 173.55 0.01 OUTLIER 'General case' 0 C--N 1.333 -0.152 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.603 -179.622 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.6 tttt -53.57 137.57 36.39 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.126 -0.488 . . . . 0.0 111.076 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 11.1 m -115.7 157.65 23.95 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.94 -179.919 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.78 160.21 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.046 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -117.92 30.16 7.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.124 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.84 36.79 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.201 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.86 32.13 13.55 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.288 -0.415 . . . . 0.0 111.173 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.4 t-20 -79.95 80.42 6.35 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.543 179.845 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 45.9 t -57.58 -43.71 83.8 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.022 -0.536 . . . . 0.0 111.401 -179.779 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.21 -43.01 78.13 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.432 -0.349 . . . . 0.0 110.727 179.838 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.428 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.56 -30.1 71.26 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 121.244 0.545 . . . . 0.0 109.85 178.724 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.552 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.5 -58.01 3.54 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.292 -0.867 . . . . 0.02 111.182 179.309 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -60.15 -28.17 67.69 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.625 -0.261 . . . . 0.0 111.393 -179.278 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.37 -25.85 4.3 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-O 121.269 0.556 . . . . 0.0 109.707 178.641 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.75 -5.19 2.84 Favored 'General case' 0 CA--C 1.532 0.263 0 CA-C-N 115.27 -0.877 . . . . 0.02 111.73 -179.861 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.552 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -113.01 113.73 25.88 Favored 'General case' 0 C--O 1.23 0.065 0 CA-C-O 120.805 0.335 . . . . 0.0 110.929 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.17 36.64 0.17 Allowed 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.138 -0.483 . . . . 0.0 111.116 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 0.993 0 CA-C-O 118.268 -0.872 . . . . 1.0 110.856 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.323 0 CA-C-O 121.217 0.532 . . . . 1.0 111.183 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.447 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.4 p -55.6 -24.06 15.56 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.565 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.589 -179.724 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.3 m -70.43 -33.46 71.35 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.321 179.487 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -113.6 21.55 14.96 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.937 179.626 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.0 t -48.74 134.42 16.23 Favored 'General case' 0 C--N 1.333 -0.129 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.005 179.9 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.29 -31.29 43.25 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.465 -179.605 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 pp -100.42 -177.17 3.42 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 120.805 0.336 . . . . 0.0 111.055 -179.788 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.6 m -47.24 172.99 0.01 OUTLIER 'General case' 0 C--N 1.333 -0.148 0 CA-C-N 116.147 -0.478 . . . . 0.0 111.625 -179.578 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 8.2 mmtp -53.54 139.35 31.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.997 -179.887 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 16.9 m -119.38 125.46 49.06 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.918 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 63.46 131.77 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.043 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.79 35.02 1.76 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.103 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -153.04 26.28 0.54 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.279 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.85 31.43 18.29 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.414 -0.357 . . . . 0.0 111.113 179.904 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -80.04 76.71 6.76 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.553 179.809 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 44.4 t -58.52 -44.32 88.93 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.375 -179.703 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -55.96 -42.97 77.03 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.467 -0.333 . . . . 0.0 110.754 179.906 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.427 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.54 -30.17 71.33 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 121.252 0.549 . . . . 0.0 109.72 178.818 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.552 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.18 -58.29 3.37 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.335 -0.848 . . . . 0.02 111.086 179.381 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -60.04 -28.29 67.65 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.632 -0.258 . . . . 0.0 111.39 -179.218 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -50.44 -25.79 4.34 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-O 121.255 0.55 . . . . 0.0 109.66 178.729 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.445 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.76 -5.34 2.83 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.315 -0.857 . . . . 0.02 111.795 -179.824 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.552 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -112.93 113.72 25.9 Favored 'General case' 0 C--O 1.231 0.123 0 CA-C-O 120.908 0.385 . . . . 0.0 110.932 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -166.2 36.69 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.149 -0.478 . . . . 0.0 111.076 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.0 pttt . . . . . 0 C--O 1.249 1.077 0 CA-C-O 118.242 -0.885 . . . . 1.0 110.933 179.967 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.343 0 CA-C-O 121.31 0.576 . . . . 1.0 111.162 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.441 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.2 p -55.19 -23.62 13.61 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.552 0 CA-C-N 115.255 -0.884 . . . . 0.0 111.603 -179.789 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.57 -34.09 71.82 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.016 0.436 . . . . 0.0 110.327 179.498 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.58 21.66 15.39 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.928 179.616 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.5 t -49.31 132.74 20.07 Favored 'General case' 0 C--N 1.332 -0.158 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.982 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -73.72 -32.88 64.1 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.02 -0.536 . . . . 0.0 111.536 -179.66 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 pp -101.47 -178.29 3.69 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.853 0.359 . . . . 0.0 111.116 -179.795 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.1 m -48.05 174.12 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.576 -179.63 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -53.99 133.28 43.4 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.066 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 6.4 m -108.04 159.41 16.59 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.952 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.62 -176.0 0.1 Allowed 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.241 -0.436 . . . . 0.0 111.07 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -140.12 30.31 2.0 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.128 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.99 37.34 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.146 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.85 31.76 13.79 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.121 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -79.98 79.45 6.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.502 179.869 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 44.8 t -58.3 -43.99 87.28 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.346 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.336 -179.783 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.17 -43.04 77.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.831 0.348 . . . . 0.0 110.715 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.433 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.69 -29.81 70.99 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.291 0.567 . . . . 0.0 109.792 178.785 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.561 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -75.74 -58.15 3.46 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.34 -0.845 . . . . 0.02 111.152 179.341 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.3 ttt -60.04 -27.78 67.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.626 -0.261 . . . . 0.0 111.392 -179.292 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.32 -26.18 4.57 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-O 121.3 0.572 . . . . 0.0 109.612 178.648 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.22 -6.0 3.02 Favored 'General case' 0 CA--C 1.534 0.346 0 CA-C-N 115.225 -0.898 . . . . 0.02 111.616 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.561 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.5 m -112.91 41.85 1.99 Allowed 'General case' 0 C--O 1.232 0.157 0 CA-C-O 120.913 0.387 . . . . 0.0 110.755 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -103.15 36.62 2.19 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.122 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.4 mmtm . . . . . 0 C--O 1.249 1.064 0 CA-C-O 118.256 -0.878 . . . . 1.0 110.857 -179.958 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 121.26 0.553 . . . . 1.0 111.203 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.433 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.1 p -54.98 -23.8 13.32 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.562 0 CA-C-N 115.305 -0.862 . . . . 0.0 111.562 -179.751 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.52 -34.44 72.31 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.295 -0.412 . . . . 0.0 110.311 179.556 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.86 21.59 15.83 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.961 179.584 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.2 t -49.77 132.2 22.04 Favored 'General case' 0 C--O 1.232 0.14 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.061 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -71.92 -33.29 68.15 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.046 -0.525 . . . . 0.0 111.529 -179.558 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 pp -101.96 -178.55 3.74 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 120.853 0.358 . . . . 0.0 111.128 -179.847 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 8.4 t -48.47 174.89 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.086 -0.506 . . . . 0.0 111.511 -179.65 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 56.0 mttt -54.38 131.5 42.28 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.979 -179.91 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 4.8 m -104.71 159.27 15.91 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.905 -179.88 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.74 -169.01 0.15 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.994 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -146.23 31.04 1.02 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.181 -0.463 . . . . 0.0 111.117 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.17 36.5 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.148 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.33 31.5 15.25 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.113 179.904 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -80.01 79.69 6.52 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.576 179.761 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 45.0 t -58.2 -43.91 86.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 115.918 -0.583 . . . . 0.0 111.266 -179.641 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.0 -43.06 77.3 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-O 120.839 0.352 . . . . 0.0 110.825 179.876 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.429 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.76 -30.0 71.14 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-O 121.284 0.564 . . . . 0.0 109.747 178.784 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.56 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -75.7 -58.01 3.54 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.279 -0.873 . . . . 0.02 111.199 179.298 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -60.02 -27.99 67.36 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.595 -0.275 . . . . 0.0 111.411 -179.248 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.55 -25.75 4.46 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 121.282 0.563 . . . . 0.0 109.672 178.755 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.68 -5.25 2.86 Favored 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.262 -0.881 . . . . 0.02 111.722 -179.91 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.56 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.1 m -113.04 113.84 26.03 Favored 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.873 0.368 . . . . 0.0 110.879 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -161.75 36.61 0.13 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.107 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.044 0 CA-C-O 118.248 -0.882 . . . . 1.0 110.922 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.364 0 CA-C-O 121.3 0.571 . . . . 1.0 111.183 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.44 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.2 p -55.14 -23.72 13.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 CA-C-N 115.258 -0.883 . . . . 0.0 111.562 -179.786 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.51 -33.98 71.8 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 121.021 0.439 . . . . 0.0 110.357 179.483 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.73 21.61 15.38 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.974 179.572 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.3 t -49.33 132.7 20.16 Favored 'General case' 0 C--N 1.333 -0.134 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.048 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -73.59 -32.84 64.32 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.058 -0.519 . . . . 0.0 111.492 -179.6 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.9 pp -101.58 -178.26 3.67 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.782 0.325 . . . . 0.0 111.121 -179.766 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.7 t -48.08 174.11 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.136 -0.484 . . . . 0.0 111.549 -179.598 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 27.3 mttp -54.15 132.84 43.84 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.103 -0.499 . . . . 0.0 111.096 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 6.2 m -107.36 159.94 16.0 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.877 -179.905 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.58 -176.01 0.1 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.994 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -139.82 30.2 2.07 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.131 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -176.17 37.53 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.26 -0.427 . . . . 0.0 111.192 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.9 31.8 13.67 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.113 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 1.1 m-20 -79.89 79.28 6.43 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.575 179.783 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 45.3 t -58.32 -43.8 86.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 115.985 -0.552 . . . . 0.0 111.356 -179.724 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.27 -42.99 78.34 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.471 -0.331 . . . . 0.0 110.73 179.904 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.428 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.77 -29.94 71.1 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.269 0.557 . . . . 0.0 109.788 178.799 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.559 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.6 -58.04 3.52 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.301 -0.863 . . . . 0.02 111.174 179.29 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -60.07 -27.97 67.41 Favored 'General case' 0 CA--C 1.516 -0.328 0 C-N-CA 120.961 -0.295 . . . . 0.0 111.424 -179.28 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.54 -25.8 4.5 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 121.221 0.534 . . . . 0.0 109.663 178.727 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.61 -5.31 2.89 Favored 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.293 -0.867 . . . . 0.02 111.745 -179.882 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.559 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.0 m -113.01 113.77 25.94 Favored 'General case' 0 C--N 1.339 0.116 0 CA-C-O 120.867 0.365 . . . . 0.0 110.902 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -166.74 40.01 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.083 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.094 0 CA-C-O 118.333 -0.841 . . . . 1.0 110.851 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.338 0 CA-C-O 121.3 0.571 . . . . 1.0 111.152 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.4 p -56.96 -23.25 17.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 CA-C-N 115.256 -0.884 . . . . 0.0 111.52 -179.735 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.5 t -71.26 -35.14 71.28 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.623 179.844 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.33 16.94 24.14 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.045 -0.525 . . . . 0.0 111.234 179.874 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.472 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.0 t -59.34 148.25 33.06 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-O 120.96 0.41 . . . . 0.0 110.939 179.895 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -108.89 -29.15 8.76 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.999 179.826 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.2 pp -103.91 110.23 22.29 Favored 'General case' 0 N--CA 1.453 -0.32 0 CA-C-N 116.324 -0.398 . . . . 0.0 111.086 -179.858 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.66 177.53 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.32 -179.864 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.53 82.23 0.19 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.07 -0.514 . . . . 0.0 111.175 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 95.7 m -153.23 75.71 1.08 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.725 179.702 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 63.44 125.45 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.076 -179.856 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.27 35.02 1.67 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.164 -179.889 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -142.91 27.45 1.63 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.326 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.17 30.34 19.28 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.159 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -80.68 82.38 6.7 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.677 179.734 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 41.5 t -58.79 -43.36 87.87 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-N 116.059 -0.519 . . . . 0.0 111.194 -179.711 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.98 -42.85 80.96 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.467 -0.333 . . . . 0.0 110.64 179.876 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.416 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.29 -28.39 69.69 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.243 0.545 . . . . 0.0 109.746 178.864 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.584 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.8 t60 -77.27 -57.83 3.61 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.44 -0.8 . . . . 0.02 111.056 179.36 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.13 -27.33 66.97 Favored 'General case' 0 CA--C 1.517 -0.312 0 CA-C-N 116.569 -0.287 . . . . 0.0 111.303 -179.421 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -50.12 -26.53 4.58 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 121.391 0.615 . . . . 0.0 109.665 178.613 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.452 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -132.78 -6.3 3.18 Favored 'General case' 0 N--CA 1.454 -0.267 0 CA-C-N 115.279 -0.873 . . . . 0.02 111.636 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.584 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.5 m -112.52 41.88 1.94 Allowed 'General case' 0 C--O 1.231 0.116 0 CA-C-O 120.872 0.368 . . . . 0.0 110.731 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -97.11 38.68 1.22 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.134 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 7.3 pttm . . . . . 0 C--O 1.249 1.038 0 CA-C-O 118.276 -0.869 . . . . 1.0 110.888 -179.965 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.4 0 CA-C-O 121.291 0.567 . . . . 1.0 111.153 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.8 p -58.57 -25.04 27.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.572 0 CA-C-N 115.273 -0.876 . . . . 0.0 111.496 -179.83 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.0 m -71.95 -32.24 67.1 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.622 179.855 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -109.01 16.32 22.69 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.109 -0.496 . . . . 0.0 111.293 179.738 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.47 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.0 t -57.97 143.43 43.12 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-O 120.88 0.371 . . . . 0.0 110.944 179.796 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.58 -30.28 13.38 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.068 -0.514 . . . . 0.0 111.009 179.855 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 pp -103.02 103.84 13.97 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.291 -0.413 . . . . 0.0 110.973 -179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -47.13 166.61 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.356 -179.843 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 63.4 101.58 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.076 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 13.9 m -157.78 -56.66 0.08 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.826 179.888 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -123.29 122.21 37.76 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.029 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.62 28.21 3.92 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.152 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -176.6 37.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.301 -0.409 . . . . 0.0 111.094 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 65.19 30.09 11.55 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.157 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 9.4 t30 -83.4 73.55 10.15 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.577 179.733 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 40.6 t -58.5 -43.84 87.77 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.383 0 CA-C-N 115.987 -0.551 . . . . 0.0 111.333 -179.682 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.03 -43.85 70.5 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.447 -0.342 . . . . 0.0 110.763 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.413 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -62.99 -27.66 69.56 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 121.253 0.549 . . . . 0.0 109.851 178.794 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.569 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.8 t60 -80.0 -58.71 3.03 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.282 -0.872 . . . . 0.02 111.057 179.398 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.7 ttt -59.05 -29.35 67.23 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.526 -0.306 . . . . 0.0 111.291 -179.343 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 19.5 m -51.8 -23.01 4.12 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.03 0.443 . . . . 0.0 109.835 178.805 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.464 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.1 p-80 -135.6 -3.85 2.32 Favored 'General case' 0 CA--C 1.533 0.316 0 CA-C-N 115.834 -0.621 . . . . 0.02 111.467 179.784 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.569 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -114.84 115.57 27.19 Favored 'General case' 0 C--N 1.339 0.128 0 CA-C-O 120.847 0.356 . . . . 0.0 110.792 179.934 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -169.95 37.03 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.115 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 1.013 0 CA-C-O 118.262 -0.875 . . . . 1.0 110.88 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.351 0 CA-C-O 121.327 0.584 . . . . 1.0 111.13 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.401 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.7 p -55.43 -22.68 12.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 CA-C-N 115.148 -0.933 . . . . 0.0 111.671 -179.763 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.6 m -70.15 -36.91 75.05 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 120.989 0.423 . . . . 0.0 110.504 179.593 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.08 20.13 19.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.027 179.577 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 44.1 t -50.3 138.28 16.96 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.268 -0.424 . . . . 0.0 111.101 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -85.13 -31.13 23.46 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.012 -0.54 . . . . 0.0 111.574 -179.632 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -100.88 -178.81 3.87 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.829 0.347 . . . . 0.0 111.108 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.4 m -45.88 168.21 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.466 -179.633 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -57.28 109.08 0.61 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 50.8 m -77.37 143.74 38.48 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.94 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.64 -169.32 0.14 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.075 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -151.91 35.0 0.54 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.246 -0.434 . . . . 0.0 111.117 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -162.42 30.16 0.11 Allowed 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.148 -0.478 . . . . 0.0 111.208 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.09 31.3 13.53 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.129 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -79.93 75.38 6.66 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.49 179.765 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 41.8 t -58.62 -44.27 89.22 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 115.922 -0.581 . . . . 0.0 111.461 -179.636 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -55.39 -43.31 75.06 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.518 -0.31 . . . . 0.0 110.774 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.413 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.96 -26.95 68.52 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.208 0.528 . . . . 0.0 109.812 178.869 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.575 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -79.38 -57.89 3.48 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.296 -0.865 . . . . 0.02 111.24 179.381 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.0 ttt -59.94 -27.83 67.12 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.549 -0.296 . . . . 0.0 111.476 -179.268 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -49.84 -26.32 3.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 121.324 0.583 . . . . 0.0 109.72 178.748 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.441 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.41 -6.26 2.94 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.253 -0.885 . . . . 0.02 111.712 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.575 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.1 m -111.84 41.93 1.84 Allowed 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.971 0.415 . . . . 0.0 110.751 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -97.51 38.05 1.31 Allowed 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.059 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.5 ptmt . . . . . 0 C--O 1.248 1.014 0 CA-C-O 118.263 -0.875 . . . . 1.0 110.923 179.982 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 121.328 0.585 . . . . 1.0 111.149 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.405 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.4 p -55.22 -22.92 12.42 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 CA-C-N 115.244 -0.889 . . . . 0.0 111.622 -179.717 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.1 -36.87 75.17 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 120.937 0.398 . . . . 0.0 110.45 179.561 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.99 20.02 19.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.996 -0.547 . . . . 0.0 111.026 179.608 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 44.7 t -50.58 138.77 17.2 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 116.332 -0.395 . . . . 0.0 111.083 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.12 -30.79 22.26 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.979 -0.555 . . . . 0.0 111.576 -179.632 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -101.17 -178.63 3.8 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 120.823 0.344 . . . . 0.0 111.092 -179.909 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 40.9 t -46.57 169.66 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 116.239 -0.437 . . . . 0.0 111.484 -179.684 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 16.0 ttmt -56.48 116.28 3.0 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.135 -0.484 . . . . 0.0 111.027 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 53.9 m -87.74 159.92 18.28 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.896 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 58.91 -175.69 0.09 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.083 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.35 30.45 1.56 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.189 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.89 38.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.202 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 65.35 32.08 10.01 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.297 -0.411 . . . . 0.0 111.189 179.914 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -79.84 77.95 6.46 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.499 179.753 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 39.7 t -59.13 -43.95 90.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.326 0 CA-C-N 115.917 -0.583 . . . . 0.0 111.389 -179.568 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -55.76 -43.28 76.54 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.456 -0.338 . . . . 0.0 110.792 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.411 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.95 -26.9 68.5 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 121.271 0.558 . . . . 0.0 109.774 178.883 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.573 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -79.67 -57.8 3.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.33 -0.85 . . . . 0.02 111.22 179.5 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.3 ttm -60.01 -28.0 67.35 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.646 -0.252 . . . . 0.0 111.47 -179.257 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -49.72 -26.29 3.67 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 121.32 0.581 . . . . 0.0 109.785 178.697 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.443 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.47 -6.35 2.92 Favored 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.18 -0.918 . . . . 0.02 111.67 -179.882 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.573 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.1 m -111.81 59.54 0.62 Allowed 'General case' 0 C--O 1.231 0.106 0 CA-C-O 120.956 0.408 . . . . 0.0 110.752 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -107.28 37.2 2.45 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.105 -0.498 . . . . 0.0 111.08 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.054 0 CA-C-O 118.221 -0.895 . . . . 1.0 110.886 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 121.271 0.557 . . . . 1.0 111.167 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.3 p -55.11 -23.38 12.98 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.599 0 CA-C-N 115.236 -0.893 . . . . 0.0 111.645 -179.781 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.89 -34.72 71.85 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.34 179.642 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.16 21.4 16.39 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.966 -0.561 . . . . 0.0 111.053 179.562 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.1 t -50.38 128.88 20.8 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.18 -35.56 79.21 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.928 -0.578 . . . . 0.0 111.507 -179.706 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.5 pp -104.37 179.53 4.25 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-O 120.923 0.392 . . . . 0.0 111.102 -179.826 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -52.44 -176.36 0.0 OUTLIER 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 116.067 -0.515 . . . . 0.0 111.476 -179.701 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -54.31 127.76 28.55 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.088 -0.505 . . . . 0.0 111.108 179.898 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.3 m -95.12 -63.55 1.15 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.893 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -95.51 136.45 35.87 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.09 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.69 30.43 2.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.088 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -162.78 30.35 0.1 Allowed 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.118 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.55 30.43 12.82 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.116 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -83.97 72.62 10.43 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.51 179.77 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 39.1 t -59.35 -44.45 92.47 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.359 0 CA-C-N 115.975 -0.557 . . . . 0.0 111.403 -179.664 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.32 -43.62 71.33 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.474 -0.33 . . . . 0.0 110.809 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.431 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.52 -29.83 71.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 121.21 0.528 . . . . 0.0 109.758 178.839 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.578 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.57 -57.63 3.75 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.273 -0.876 . . . . 0.02 111.254 179.287 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -59.97 -27.37 66.76 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.587 -0.279 . . . . 0.0 111.338 -179.389 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.3 -26.29 4.66 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 121.336 0.588 . . . . 0.0 109.657 178.613 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -132.85 -6.33 3.15 Favored 'General case' 0 N--CA 1.453 -0.314 0 CA-C-N 115.263 -0.881 . . . . 0.02 111.564 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.578 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.3 m -112.83 46.21 1.24 Allowed 'General case' 0 C--O 1.231 0.105 0 CA-C-O 120.86 0.362 . . . . 0.0 110.766 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -96.16 41.16 1.11 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.133 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.073 0 CA-C-O 118.199 -0.905 . . . . 1.0 110.878 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.372 0 CA-C-O 121.271 0.558 . . . . 1.0 111.132 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.5 p -57.76 -22.05 17.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 CA-C-N 115.286 -0.87 . . . . 0.0 111.651 -179.859 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -70.25 -37.68 74.98 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.788 179.813 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.25 17.72 23.52 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.298 179.854 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.486 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.4 t -60.2 140.04 57.21 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 120.903 0.382 . . . . 0.0 110.934 179.918 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.61 -33.29 18.91 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.81 179.7 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -104.12 95.91 6.3 Favored 'General case' 0 N--CA 1.453 -0.312 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.794 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 t -46.46 163.06 0.04 OUTLIER 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.441 -179.788 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 16.7 mttp 62.68 92.28 0.06 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.989 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.4 m -138.28 12.6 2.81 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.292 -0.413 . . . . 0.0 111.477 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 174.09 -39.91 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.157 0 CA-C-O 120.85 0.357 . . . . 0.0 111.066 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.71 28.22 17.38 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.011 -179.915 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.24 27.45 0.25 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.315 -0.402 . . . . 0.0 111.204 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.05 30.83 18.0 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.405 -0.362 . . . . 0.0 111.262 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -89.58 79.45 6.85 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.582 179.729 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 29.5 t -63.67 -43.16 98.0 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.372 0 CA-C-N 115.967 -0.56 . . . . 0.0 111.435 -179.65 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.53 -43.01 79.43 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 120.762 0.315 . . . . 0.0 110.756 179.913 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.419 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.27 -28.15 69.52 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.208 0.528 . . . . 0.0 109.775 178.803 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.581 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.6 t60 -76.88 -58.34 3.33 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.277 -0.874 . . . . 0.02 111.186 179.381 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.4 ttm -59.64 -28.08 66.92 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.665 -0.243 . . . . 0.0 111.415 -179.253 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.25 -25.8 4.06 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-O 121.322 0.582 . . . . 0.0 109.767 178.671 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.8 -5.48 2.82 Favored 'General case' 0 CA--C 1.533 0.307 0 CA-C-N 115.291 -0.868 . . . . 0.02 111.749 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.581 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -112.38 114.89 27.86 Favored 'General case' 0 C--O 1.231 0.085 0 CA-C-O 120.814 0.34 . . . . 0.0 110.832 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -163.62 36.62 0.09 Allowed 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.099 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.059 0 CA-C-O 118.205 -0.902 . . . . 1.0 110.869 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 121.193 0.521 . . . . 1.0 111.146 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.5 p -57.81 -21.7 17.04 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.589 0 CA-C-N 115.339 -0.846 . . . . 0.0 111.617 -179.836 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 m -70.52 -37.65 74.13 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.341 -0.391 . . . . 0.0 110.7 179.854 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.52 17.84 23.2 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.279 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.488 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.5 t -60.08 140.26 56.97 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 120.917 0.389 . . . . 0.0 110.887 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -88.14 -33.31 18.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.758 179.633 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -103.87 95.71 6.2 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.82 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.2 m -46.41 163.04 0.04 OUTLIER 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.187 -0.461 . . . . 0.0 111.459 -179.789 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 62.78 92.25 0.06 Allowed 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.014 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.6 m -138.49 12.83 2.76 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.256 -0.429 . . . . 0.0 111.497 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 173.66 -40.29 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 120.829 0.347 . . . . 0.0 111.074 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.73 28.38 17.47 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.141 -0.481 . . . . 0.0 111.09 -179.887 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.36 27.46 0.24 Allowed 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.235 -0.438 . . . . 0.0 111.21 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.02 30.99 18.09 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.328 -0.396 . . . . 0.0 111.21 179.926 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -89.74 78.9 6.84 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.526 179.708 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 38.1 t -63.01 -43.4 99.05 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.387 0 CA-C-N 115.978 -0.555 . . . . 0.0 111.369 -179.641 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.5 -42.83 79.0 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.49 -0.323 . . . . 0.0 110.694 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.421 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.3 -28.37 69.67 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-O 121.238 0.542 . . . . 0.0 109.695 178.796 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.582 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -76.7 -58.29 3.37 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.397 -0.82 . . . . 0.02 111.168 179.45 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.9 ttt -59.82 -27.7 66.84 Favored 'General case' 0 C--N 1.329 -0.319 0 C-N-CA 121.026 -0.269 . . . . 0.0 111.383 -179.284 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.21 -26.05 4.27 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 121.308 0.575 . . . . 0.0 109.685 178.677 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.37 -6.15 2.96 Favored 'General case' 0 CA--C 1.533 0.317 0 CA-C-N 115.302 -0.863 . . . . 0.02 111.645 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.582 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.12 41.8 1.9 Allowed 'General case' 0 C--O 1.231 0.121 0 CA-C-O 120.88 0.371 . . . . 0.0 110.782 179.923 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -95.29 43.41 1.09 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.139 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 4.0 ptmt . . . . . 0 C--O 1.249 1.027 0 CA-C-O 118.223 -0.894 . . . . 1.0 110.854 -179.982 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.397 0 CA-C-O 121.324 0.583 . . . . 1.0 111.139 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.447 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.4 p -54.08 -24.49 11.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.647 -179.911 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.91 -30.94 64.3 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.475 179.744 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.12 15.18 24.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.083 -0.508 . . . . 0.0 111.281 179.827 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.427 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 52.9 t -55.72 142.81 32.95 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-O 120.87 0.367 . . . . 0.0 110.81 179.85 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.7 -26.95 14.99 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.686 -179.583 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -91.69 173.51 7.84 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.834 0.349 . . . . 0.0 111.23 -179.775 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.6 m -51.97 -176.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.53 -179.595 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.2 mttp -47.97 138.3 9.15 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.053 -0.521 . . . . 0.0 111.1 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.8 m -118.37 -40.22 2.95 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.094 -0.503 . . . . 0.0 111.037 -179.823 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -137.31 129.67 29.66 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.214 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.13 29.32 3.56 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.098 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.56 28.81 0.19 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.193 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.63 30.8 12.5 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.192 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -82.19 72.05 9.25 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 121.042 0.449 . . . . 0.0 110.562 179.705 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 41.5 t -60.15 -44.42 95.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.326 0 CA-C-N 115.871 -0.604 . . . . 0.0 111.405 -179.62 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.15 -43.55 70.68 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 120.795 0.331 . . . . 0.0 110.863 -179.923 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.432 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.52 -30.02 71.2 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.199 0.523 . . . . 0.0 109.739 178.801 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.573 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.62 -57.56 3.78 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.287 -0.87 . . . . 0.02 111.253 179.402 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.1 ttt -60.08 -27.13 66.73 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.561 -0.29 . . . . 0.0 111.431 -179.392 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -50.23 -26.42 4.68 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.32 0.581 . . . . 0.0 109.612 178.619 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.67 -6.72 3.22 Favored 'General case' 0 CA--C 1.532 0.271 0 CA-C-N 115.228 -0.896 . . . . 0.02 111.564 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.573 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.8 m -112.37 45.17 1.32 Allowed 'General case' 0 C--O 1.231 0.102 0 CA-C-O 120.907 0.384 . . . . 0.0 110.806 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -96.8 40.06 1.15 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.063 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 1.023 0 CA-C-O 118.207 -0.901 . . . . 1.0 110.929 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.412 0 CA-C-O 121.236 0.541 . . . . 1.0 111.115 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.4 p -57.5 -22.04 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.546 -179.77 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 m -70.6 -37.13 73.84 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.72 179.857 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.54 17.66 23.49 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.323 179.854 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.485 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.3 t -59.97 139.94 57.07 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 120.849 0.357 . . . . 0.0 110.939 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.35 -33.37 19.19 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.85 179.649 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -104.05 96.29 6.56 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.807 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.57 163.2 0.04 OUTLIER 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.483 -179.81 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 62.36 92.03 0.06 Allowed 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.947 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.3 m -137.66 12.06 2.94 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.271 -0.422 . . . . 0.0 111.428 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 173.93 -40.23 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.18 0 CA-C-O 120.864 0.364 . . . . 0.0 111.128 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.8 28.16 17.25 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.012 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.56 26.97 0.28 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.233 -0.439 . . . . 0.0 111.261 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.11 30.86 17.89 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.308 -0.405 . . . . 0.0 111.275 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.4 t-20 -89.44 77.43 7.32 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.583 179.777 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 39.0 t -61.77 -43.74 97.71 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.337 0 CA-C-N 115.999 -0.546 . . . . 0.0 111.384 -179.685 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.46 -42.94 79.04 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.496 -0.32 . . . . 0.0 110.681 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.419 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.09 -28.35 69.72 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-O 121.265 0.555 . . . . 0.0 109.77 178.841 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.584 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.6 t60 -76.75 -58.4 3.31 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.389 -0.823 . . . . 0.02 111.24 179.341 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.74 -27.73 66.75 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 120.643 0.259 . . . . 0.0 111.366 -179.226 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -50.22 -26.07 4.3 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.265 0.555 . . . . 0.0 109.698 178.657 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.41 -6.13 2.95 Favored 'General case' 0 CA--C 1.533 0.307 0 CA-C-N 115.19 -0.914 . . . . 0.02 111.674 -179.91 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.584 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.14 59.28 0.63 Allowed 'General case' 0 C--O 1.232 0.137 0 CA-C-O 120.872 0.367 . . . . 0.0 110.793 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -126.5 67.56 1.23 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.054 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.043 0 CA-C-O 118.287 -0.863 . . . . 1.0 110.932 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.394 0 CA-C-O 121.371 0.605 . . . . 1.0 111.135 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 5.2 p -55.61 -23.37 14.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 CA-C-N 115.182 -0.917 . . . . 0.0 111.604 -179.802 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.58 -33.46 66.76 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 120.988 0.423 . . . . 0.0 110.403 179.575 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.44 21.9 15.21 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.98 179.612 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.4 t -48.47 131.29 17.19 Favored 'General case' 0 C--O 1.231 0.107 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.015 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -71.79 -33.27 68.44 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.079 -0.509 . . . . 0.0 111.517 -179.589 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.3 pp -102.05 -177.27 3.36 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.798 0.332 . . . . 0.0 111.135 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.4 t -53.75 -170.81 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.519 -179.522 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 27.3 mttp -52.39 152.98 3.16 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.065 -0.516 . . . . 0.0 111.146 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 2.1 m -135.61 134.58 39.45 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.889 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 75.5 -56.67 0.6 Allowed 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.284 -0.416 . . . . 0.0 111.395 179.926 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 76.58 31.15 0.59 Allowed 'General case' 0 C--N 1.333 -0.142 0 CA-C-O 120.887 0.375 . . . . 0.0 110.906 -179.769 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -160.49 29.47 0.16 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.004 -0.544 . . . . 0.0 110.897 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.75 31.01 18.57 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.083 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -94.66 77.86 3.75 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.548 179.818 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 40.0 t -59.45 -43.95 91.68 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.008 -0.542 . . . . 0.0 111.254 -179.761 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -55.94 -43.01 77.04 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-O 120.75 0.31 . . . . 0.0 110.723 179.931 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.424 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.02 -30.19 71.41 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.203 0.525 . . . . 0.0 109.744 178.851 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.557 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -74.96 -58.46 3.27 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.361 -0.836 . . . . 0.02 111.159 179.334 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.0 -28.14 67.46 Favored 'General case' 0 C--N 1.329 -0.293 0 C-N-CA 121.009 -0.276 . . . . 0.0 111.393 -179.246 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -50.54 -25.72 4.41 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.311 0.577 . . . . 0.0 109.693 178.714 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.66 -5.18 2.87 Favored 'General case' 0 CA--C 1.533 0.29 0 CA-C-N 115.305 -0.861 . . . . 0.02 111.787 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.557 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.0 m -112.98 114.01 26.31 Favored 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.807 0.337 . . . . 0.0 110.89 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -163.32 36.62 0.09 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.7 pttt . . . . . 0 C--O 1.25 1.081 0 CA-C-O 118.226 -0.892 . . . . 1.0 110.922 -179.957 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.368 0 CA-C-O 121.389 0.614 . . . . 1.0 111.163 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.43 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 6.1 p -52.54 -24.66 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 CA-C-N 115.096 -0.956 . . . . 0.0 111.759 -179.785 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.99 -33.5 70.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.98 0.419 . . . . 0.0 110.463 179.456 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.78 18.71 20.49 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.909 -0.587 . . . . 0.0 111.087 179.655 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 42.4 t -52.44 136.58 31.41 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.979 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.49 -32.86 54.53 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.933 -0.576 . . . . 0.0 111.486 -179.683 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -103.58 -179.34 3.92 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 120.816 0.341 . . . . 0.0 111.176 -179.79 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -54.59 -171.11 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.365 -179.631 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -52.85 142.4 19.22 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.121 -0.49 . . . . 0.0 111.056 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 5.8 m -120.36 23.03 11.1 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.145 -179.822 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 179.35 -169.02 0.1 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 120.865 0.364 . . . . 0.0 111.026 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -143.1 28.05 1.56 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.167 179.905 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -169.86 32.88 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.252 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.36 36.83 11.29 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 120.844 0.354 . . . . 0.0 111.27 179.851 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -79.78 77.38 6.41 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.015 0.435 . . . . 0.0 110.424 179.692 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 32.0 t -61.59 -43.88 97.72 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.383 0 CA-C-N 115.888 -0.597 . . . . 0.0 111.439 -179.569 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -55.22 -43.29 74.37 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.466 -0.334 . . . . 0.0 110.936 -179.891 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.427 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -65.42 -27.02 68.24 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-O 121.21 0.528 . . . . 0.0 109.789 178.905 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.581 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -80.26 -56.93 3.86 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.307 -0.861 . . . . 0.02 111.317 179.514 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.1 ttm -60.14 -27.16 66.85 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.678 -0.237 . . . . 0.0 111.417 -179.34 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -49.9 -26.54 4.21 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.458 0.647 . . . . 0.0 109.727 178.642 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.44 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.92 -6.76 3.11 Favored 'General case' 0 CA--C 1.532 0.282 0 CA-C-N 115.087 -0.96 . . . . 0.02 111.541 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.581 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.3 m -112.23 41.87 1.9 Allowed 'General case' 0 C--O 1.233 0.185 0 CA-C-O 120.856 0.36 . . . . 0.0 110.714 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -102.72 37.26 1.97 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.092 -179.938 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.2 ptmm? . . . . . 0 C--O 1.249 1.048 0 CA-C-O 118.302 -0.856 . . . . 1.0 110.904 -179.967 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.383 0 CA-C-O 121.292 0.568 . . . . 1.0 111.171 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.447 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.2 p -53.6 -24.79 10.09 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.569 0 CA-C-N 115.18 -0.918 . . . . 0.0 111.616 -179.838 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m -72.28 -31.18 65.52 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.515 179.601 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.8 15.99 23.13 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.986 -0.552 . . . . 0.0 111.264 179.713 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.415 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 49.1 t -54.64 141.33 32.27 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.87 0.367 . . . . 0.0 110.844 179.865 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.68 -27.7 16.39 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.625 -179.488 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -93.04 175.64 6.71 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 120.852 0.358 . . . . 0.0 111.125 -179.609 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -53.69 -171.38 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.074 -0.512 . . . . 0.0 111.568 -179.596 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 7.3 mttp -50.86 140.81 14.43 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.064 -0.516 . . . . 0.0 111.082 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.7 m -121.87 -42.2 2.41 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.01 -179.815 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -135.03 129.81 34.68 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.175 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.11 29.18 3.62 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.092 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.89 29.04 0.18 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.113 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.53 30.56 12.82 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.213 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -81.96 72.36 9.01 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.499 179.769 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 38.9 t -60.02 -44.43 94.77 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.368 0 CA-C-N 115.935 -0.575 . . . . 0.0 111.429 -179.613 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.14 -43.6 70.66 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.452 -0.34 . . . . 0.0 110.869 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.433 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.6 -29.88 71.06 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.296 0.57 . . . . 0.0 109.824 178.858 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.572 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -76.76 -57.54 3.79 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.263 -0.88 . . . . 0.02 111.177 179.366 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -60.08 -27.12 66.73 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.59 -0.277 . . . . 0.0 111.404 -179.373 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -50.19 -26.52 4.69 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.246 0.546 . . . . 0.0 109.607 178.622 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.63 -6.68 3.24 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.201 -0.909 . . . . 0.02 111.617 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.572 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 3.0 m -112.41 60.22 0.63 Allowed 'General case' 0 C--O 1.231 0.119 0 CA-C-O 120.864 0.364 . . . . 0.0 110.81 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -99.45 35.67 1.91 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.066 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.068 0 CA-C-O 118.184 -0.913 . . . . 1.0 110.942 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.381 0 CA-C-O 121.307 0.575 . . . . 1.0 111.113 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.4 p -57.44 -22.09 16.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 CA-C-N 115.253 -0.885 . . . . 0.0 111.603 -179.82 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -70.39 -37.38 74.5 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.702 179.848 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.25 17.5 23.89 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.305 179.905 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.485 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 41.9 t -60.09 139.91 57.19 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-O 120.869 0.366 . . . . 0.0 110.965 179.921 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.23 -33.35 19.34 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.772 179.712 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -104.14 96.38 6.61 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.852 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 m -46.48 164.45 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.494 -179.797 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 61.01 91.82 0.05 Allowed 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.936 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.3 m -137.26 11.79 3.03 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.49 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 174.4 -39.65 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 120.891 0.377 . . . . 0.0 111.096 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.43 28.18 17.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.093 -0.503 . . . . 0.0 111.113 -179.874 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.02 27.35 0.26 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.253 -0.43 . . . . 0.0 111.219 179.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.87 30.97 18.35 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.358 -0.383 . . . . 0.0 111.235 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -89.36 78.21 7.24 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.543 179.756 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 38.5 t -62.84 -43.52 98.91 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.375 0 CA-C-N 115.963 -0.562 . . . . 0.0 111.319 -179.59 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.46 -42.95 79.05 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 120.748 0.308 . . . . 0.0 110.713 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.418 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.29 -28.24 69.59 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-O 121.141 0.496 . . . . 0.0 109.688 178.856 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.582 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -76.76 -58.32 3.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.343 -0.844 . . . . 0.02 111.246 179.387 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.2 ttm -59.84 -27.69 66.86 Favored 'General case' 0 C--N 1.329 -0.308 0 C-N-CA 121.02 -0.272 . . . . 0.0 111.372 -179.296 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.28 -26.02 4.34 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-O 121.315 0.578 . . . . 0.0 109.686 178.651 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.45 -6.05 2.93 Favored 'General case' 0 CA--C 1.532 0.279 0 CA-C-N 115.297 -0.865 . . . . 0.02 111.706 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.582 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.21 59.44 0.63 Allowed 'General case' 0 N--CA 1.455 -0.175 0 CA-C-O 120.937 0.399 . . . . 0.0 110.816 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -122.38 65.55 0.94 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.131 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.8 pttt . . . . . 0 C--O 1.249 1.033 0 CA-C-O 118.247 -0.883 . . . . 1.0 110.871 -179.922 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.347 0 CA-C-O 121.33 0.586 . . . . 1.0 111.104 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . 0.44 ' N ' ' CD2' ' A' ' 19' ' ' HIS . 5.2 p -53.47 -24.81 9.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 CA-C-N 115.165 -0.925 . . . . 0.0 111.646 -179.869 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.6 m -71.96 -31.52 66.39 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.485 179.642 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.43 15.88 23.54 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.993 -0.549 . . . . 0.0 111.265 179.775 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.418 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 48.8 t -54.96 141.58 33.22 Favored 'General case' 0 C--N 1.333 -0.137 0 CA-C-O 120.858 0.361 . . . . 0.0 110.843 179.888 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.95 -27.95 16.07 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.573 -179.558 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -93.19 173.85 7.52 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 120.854 0.359 . . . . 0.0 111.177 -179.686 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.1 m -52.03 -175.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.077 -0.51 . . . . 0.0 111.632 -179.613 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 39.5 mtpt -49.02 137.56 12.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.115 -0.493 . . . . 0.0 111.097 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.8 m -116.82 -39.18 3.31 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.111 -179.84 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -138.23 130.56 28.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.16 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.12 29.56 3.46 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.025 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.13 28.96 0.21 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.138 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.42 30.62 13.05 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.221 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -81.38 72.01 8.4 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.498 179.705 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 38.1 t -60.8 -44.4 97.44 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.377 0 CA-C-N 115.885 -0.598 . . . . 0.0 111.458 -179.604 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.2 -43.62 70.91 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 120.782 0.325 . . . . 0.0 110.859 -179.908 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.429 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -63.83 -29.99 71.13 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.2 0.524 . . . . 0.0 109.773 178.878 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.568 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.56 -57.41 3.88 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.22 -0.9 . . . . 0.02 111.223 179.42 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -60.15 -27.35 67.01 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.541 -0.299 . . . . 0.0 111.415 -179.31 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.2 t -50.35 -26.15 4.6 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 121.309 0.576 . . . . 0.0 109.655 178.704 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.444 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -133.21 -5.76 3.02 Favored 'General case' 0 CA--C 1.533 0.293 0 CA-C-N 115.236 -0.893 . . . . 0.02 111.705 -179.916 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.568 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -112.51 113.31 25.42 Favored 'General case' 0 N--CA 1.457 -0.107 0 CA-C-O 120.86 0.362 . . . . 0.0 110.94 -179.902 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.5 37.26 0.16 Allowed 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.094 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.045 0 CA-C-O 118.262 -0.875 . . . . 1.0 110.917 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.406 0 CA-C-O 121.255 0.55 . . . . 1.0 111.167 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' VAL . . . . . . . . . . . . . 4.5 p -57.53 -21.9 16.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 CA-C-N 115.3 -0.864 . . . . 0.0 111.595 -179.822 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m -70.65 -37.08 73.7 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.866 0.365 . . . . 0.0 110.764 179.779 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.59 17.68 23.43 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.258 179.847 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.487 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.5 t -59.99 139.6 57.32 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-O 120.887 0.375 . . . . 0.0 110.981 179.866 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.34 -33.7 20.49 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.757 179.758 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.1 pp -104.31 95.73 6.15 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.837 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 15.2 m -46.84 163.73 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.442 -179.719 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 11.0 mmpt? 62.09 89.54 0.08 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.914 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.3 m -134.47 8.96 3.67 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.523 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 177.35 -39.37 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.924 0.392 . . . . 0.0 111.103 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.55 28.46 17.72 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.082 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.5 26.95 0.29 Allowed 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.244 -0.434 . . . . 0.0 111.231 -179.931 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.54 30.82 18.89 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 116.305 -0.407 . . . . 0.0 111.265 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -89.95 78.98 6.67 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.509 179.783 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 37.4 t -63.2 -43.44 98.79 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.353 0 CA-C-N 116.04 -0.527 . . . . 0.0 111.359 -179.622 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -56.22 -43.01 78.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.449 -0.342 . . . . 0.0 110.81 179.92 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.417 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -64.14 -28.09 69.53 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 121.308 0.575 . . . . 0.0 109.779 178.819 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . 0.583 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -77.39 -58.2 3.41 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.292 -0.867 . . . . 0.02 111.268 179.43 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -59.68 -28.02 66.91 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.578 -0.283 . . . . 0.0 111.399 -179.211 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 1.1 t -50.1 -25.99 4.03 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 121.337 0.589 . . . . 0.0 109.781 178.697 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.65 -5.62 2.87 Favored 'General case' 0 CA--C 1.532 0.264 0 CA-C-N 115.16 -0.927 . . . . 0.02 111.726 -179.865 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.583 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -112.25 114.94 28.0 Favored 'General case' 0 C--O 1.232 0.149 0 CA-C-O 120.839 0.352 . . . . 0.0 110.854 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -161.3 36.99 0.14 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.033 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.072 0 CA-C-O 118.233 -0.889 . . . . 1.0 110.89 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.327 0 CA-C-O 121.284 0.564 . . . . 0.0 111.182 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.965 HG12 HG22 ' A' ' 16' ' ' VAL . 5.3 p -55.51 -23.74 14.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.565 -179.764 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -70.65 -33.76 71.32 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 120.976 0.417 . . . . 0.0 110.376 179.5 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -113.21 21.79 14.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.946 179.534 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 36.9 t -49.02 133.68 18.04 Favored 'General case' 0 C--O 1.232 0.149 0 CA-C-N 116.266 -0.424 . . . . 0.0 111.028 179.9 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -76.91 -31.91 57.02 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.572 -179.632 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.709 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -100.86 -177.6 3.52 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.832 0.349 . . . . 0.0 111.108 -179.84 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' SER . . . . . 0.586 ' O ' HD12 ' A' ' 7' ' ' LEU . 2.5 m -47.55 173.55 0.01 OUTLIER 'General case' 0 C--N 1.333 -0.152 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.603 -179.622 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.6 tttt -53.57 137.57 36.39 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.126 -0.488 . . . . 0.0 111.076 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.709 ' SG ' HD11 ' A' ' 7' ' ' LEU . 11.1 m -115.7 157.65 23.95 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.94 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.78 160.21 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.046 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -117.92 30.16 7.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.124 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.84 36.79 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.201 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.86 32.13 13.55 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.288 -0.415 . . . . 0.0 111.173 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.436 ' OD1' ' HB2' ' A' ' 18' ' ' ALA . 6.4 t-20 -79.95 80.42 6.35 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.543 179.845 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.965 HG22 HG12 ' A' ' 2' ' ' VAL . 45.9 t -57.58 -43.71 83.8 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.022 -0.536 . . . . 0.0 111.401 -179.779 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.428 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.21 -43.01 78.13 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.432 -0.349 . . . . 0.0 110.727 179.838 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.752 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.56 -30.1 71.26 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 121.244 0.545 . . . . 0.0 109.85 178.724 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.552 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.5 -58.01 3.54 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.292 -0.867 . . . . 0.0 111.182 179.309 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -60.15 -28.17 67.69 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.625 -0.261 . . . . 0.0 111.393 -179.278 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.752 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.37 -25.85 4.3 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-O 121.269 0.556 . . . . 0.0 109.707 178.641 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.75 -5.19 2.84 Favored 'General case' 0 CA--C 1.532 0.263 0 CA-C-N 115.27 -0.877 . . . . 0.0 111.73 -179.861 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.552 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -113.01 113.73 25.88 Favored 'General case' 0 C--O 1.23 0.065 0 CA-C-O 120.805 0.335 . . . . 0.0 110.929 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.17 36.64 0.17 Allowed 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.138 -0.483 . . . . 0.0 111.116 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 0.993 0 CA-C-O 118.268 -0.872 . . . . 1.0 110.856 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.323 0 CA-C-O 121.217 0.532 . . . . 0.0 111.183 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.952 HG12 HG22 ' A' ' 16' ' ' VAL . 5.4 p -55.6 -24.06 15.56 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.565 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.589 -179.724 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.3 m -70.43 -33.46 71.35 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.321 179.487 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -113.6 21.55 14.96 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.937 179.626 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.0 t -48.74 134.42 16.23 Favored 'General case' 0 C--N 1.333 -0.129 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.005 179.9 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.29 -31.29 43.25 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.465 -179.605 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.694 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -100.42 -177.17 3.42 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 120.805 0.336 . . . . 0.0 111.055 -179.788 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' SER . . . . . 0.578 ' O ' HD12 ' A' ' 7' ' ' LEU . 5.6 m -47.24 172.99 0.01 OUTLIER 'General case' 0 C--N 1.333 -0.148 0 CA-C-N 116.147 -0.478 . . . . 0.0 111.625 -179.578 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 8.2 mmtp -53.54 139.35 31.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.997 -179.887 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.694 ' SG ' HD11 ' A' ' 7' ' ' LEU . 16.9 m -119.38 125.46 49.06 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.918 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 63.46 131.77 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.043 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.79 35.02 1.76 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.103 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -153.04 26.28 0.54 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.279 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.85 31.43 18.29 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.414 -0.357 . . . . 0.0 111.113 179.904 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -80.04 76.71 6.76 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.553 179.809 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.952 HG22 HG12 ' A' ' 2' ' ' VAL . 44.4 t -58.52 -44.32 88.93 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.375 -179.703 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.426 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.96 -42.97 77.03 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.467 -0.333 . . . . 0.0 110.754 179.906 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.757 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.54 -30.17 71.33 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 121.252 0.549 . . . . 0.0 109.72 178.818 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.552 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.18 -58.29 3.37 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.335 -0.848 . . . . 0.0 111.086 179.381 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -60.04 -28.29 67.65 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.632 -0.258 . . . . 0.0 111.39 -179.218 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.757 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -50.44 -25.79 4.34 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-O 121.255 0.55 . . . . 0.0 109.66 178.729 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.445 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.76 -5.34 2.83 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.315 -0.857 . . . . 0.0 111.795 -179.824 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.583 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.2 m -112.93 113.72 25.9 Favored 'General case' 0 C--O 1.231 0.123 0 CA-C-O 120.908 0.385 . . . . 0.0 110.932 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -166.2 36.69 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.149 -0.478 . . . . 0.0 111.076 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.0 pttt . . . . . 0 C--O 1.249 1.077 0 CA-C-O 118.242 -0.885 . . . . 1.0 110.933 179.967 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.343 0 CA-C-O 121.31 0.576 . . . . 0.0 111.162 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.917 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -55.19 -23.62 13.61 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.552 0 CA-C-N 115.255 -0.884 . . . . 0.0 111.603 -179.789 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.57 -34.09 71.82 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.016 0.436 . . . . 0.0 110.327 179.498 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.58 21.66 15.39 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.928 179.616 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.5 t -49.31 132.74 20.07 Favored 'General case' 0 C--N 1.332 -0.158 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.982 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -73.72 -32.88 64.1 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.02 -0.536 . . . . 0.0 111.536 -179.66 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.726 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -101.47 -178.29 3.69 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.853 0.359 . . . . 0.0 111.116 -179.795 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' SER . . . . . 0.599 ' O ' HD12 ' A' ' 7' ' ' LEU . 2.1 m -48.05 174.12 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.576 -179.63 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -53.99 133.28 43.4 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.066 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.726 ' SG ' HD11 ' A' ' 7' ' ' LEU . 6.4 m -108.04 159.41 16.59 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.952 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.511 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 59.62 -176.0 0.1 Allowed 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.241 -0.436 . . . . 0.0 111.07 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -140.12 30.31 2.0 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.128 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.99 37.34 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.146 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.85 31.76 13.79 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.121 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.511 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -79.98 79.45 6.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.502 179.869 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.917 HG22 HG12 ' A' ' 2' ' ' VAL . 44.8 t -58.3 -43.99 87.28 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.346 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.336 -179.783 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.423 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.17 -43.04 77.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.831 0.348 . . . . 0.0 110.715 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.746 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.69 -29.81 70.99 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.291 0.567 . . . . 0.0 109.792 178.785 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.561 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -75.74 -58.15 3.46 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.34 -0.845 . . . . 0.0 111.152 179.341 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.3 ttt -60.04 -27.78 67.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.626 -0.261 . . . . 0.0 111.392 -179.292 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.746 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.32 -26.18 4.57 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-O 121.3 0.572 . . . . 0.0 109.612 178.648 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.22 -6.0 3.02 Favored 'General case' 0 CA--C 1.534 0.346 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.616 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.561 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.5 m -112.91 41.85 1.99 Allowed 'General case' 0 C--O 1.232 0.157 0 CA-C-O 120.913 0.387 . . . . 0.0 110.755 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -103.15 36.62 2.19 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.122 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.4 mmtm . . . . . 0 C--O 1.249 1.064 0 CA-C-O 118.256 -0.878 . . . . 1.0 110.857 -179.958 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 121.26 0.553 . . . . 0.0 111.203 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.879 HG12 HG22 ' A' ' 16' ' ' VAL . 5.1 p -54.98 -23.8 13.32 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.562 0 CA-C-N 115.305 -0.862 . . . . 0.0 111.562 -179.751 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.52 -34.44 72.31 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.295 -0.412 . . . . 0.0 110.311 179.556 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.86 21.59 15.83 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.961 179.584 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.2 t -49.77 132.2 22.04 Favored 'General case' 0 C--O 1.232 0.14 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.061 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -71.92 -33.29 68.15 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.046 -0.525 . . . . 0.0 111.529 -179.558 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.741 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -101.96 -178.55 3.74 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 120.853 0.358 . . . . 0.0 111.128 -179.847 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' SER . . . . . 0.6 ' O ' HD12 ' A' ' 7' ' ' LEU . 8.4 t -48.47 174.89 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.086 -0.506 . . . . 0.0 111.511 -179.65 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 56.0 mttt -54.38 131.5 42.28 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.979 -179.91 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.741 ' SG ' HD11 ' A' ' 7' ' ' LEU . 4.8 m -104.71 159.27 15.91 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.905 -179.88 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.403 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 59.74 -169.01 0.15 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.994 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -146.23 31.04 1.02 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.181 -0.463 . . . . 0.0 111.117 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.17 36.5 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.148 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.33 31.5 15.25 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.113 179.904 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.448 ' HB3' ' HB3' ' A' ' 18' ' ' ALA . 0.6 OUTLIER -80.01 79.69 6.52 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.576 179.761 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.879 HG22 HG12 ' A' ' 2' ' ' VAL . 45.0 t -58.2 -43.91 86.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 115.918 -0.583 . . . . 0.0 111.266 -179.641 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.422 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.0 -43.06 77.3 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-O 120.839 0.352 . . . . 0.0 110.825 179.876 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.75 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.76 -30.0 71.14 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-O 121.284 0.564 . . . . 0.0 109.747 178.784 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.56 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -75.7 -58.01 3.54 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.199 179.298 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -60.02 -27.99 67.36 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.595 -0.275 . . . . 0.0 111.411 -179.248 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.75 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.55 -25.75 4.46 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 121.282 0.563 . . . . 0.0 109.672 178.755 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.68 -5.25 2.86 Favored 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.722 -179.91 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.56 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.1 m -113.04 113.84 26.03 Favored 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.873 0.368 . . . . 0.0 110.879 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -161.75 36.61 0.13 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.107 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.044 0 CA-C-O 118.248 -0.882 . . . . 1.0 110.922 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.364 0 CA-C-O 121.3 0.571 . . . . 0.0 111.183 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.915 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -55.14 -23.72 13.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 CA-C-N 115.258 -0.883 . . . . 0.0 111.562 -179.786 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.51 -33.98 71.8 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 121.021 0.439 . . . . 0.0 110.357 179.483 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.73 21.61 15.38 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.974 179.572 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.3 t -49.33 132.7 20.16 Favored 'General case' 0 C--N 1.333 -0.134 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.048 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -73.59 -32.84 64.32 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.058 -0.519 . . . . 0.0 111.492 -179.6 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.723 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -101.58 -178.26 3.67 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.782 0.325 . . . . 0.0 111.121 -179.766 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' SER . . . . . 0.597 ' O ' HD12 ' A' ' 7' ' ' LEU . 1.7 t -48.08 174.11 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.136 -0.484 . . . . 0.0 111.549 -179.598 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 27.3 mttp -54.15 132.84 43.84 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.103 -0.499 . . . . 0.0 111.096 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.723 ' SG ' HD11 ' A' ' 7' ' ' LEU . 6.2 m -107.36 159.94 16.0 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.877 -179.905 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.524 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 59.58 -176.01 0.1 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.994 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -139.82 30.2 2.07 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.131 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -176.17 37.53 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.26 -0.427 . . . . 0.0 111.192 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.9 31.8 13.67 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.113 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.524 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 1.1 m-20 -79.89 79.28 6.43 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.575 179.783 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.915 HG22 HG12 ' A' ' 2' ' ' VAL . 45.3 t -58.32 -43.8 86.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 115.985 -0.552 . . . . 0.0 111.356 -179.724 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.424 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.27 -42.99 78.34 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.471 -0.331 . . . . 0.0 110.73 179.904 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.753 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.77 -29.94 71.1 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.269 0.557 . . . . 0.0 109.788 178.799 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.559 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.6 -58.04 3.52 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.301 -0.863 . . . . 0.0 111.174 179.29 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -60.07 -27.97 67.41 Favored 'General case' 0 CA--C 1.516 -0.328 0 C-N-CA 120.961 -0.295 . . . . 0.0 111.424 -179.28 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.753 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.54 -25.8 4.5 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 121.221 0.534 . . . . 0.0 109.663 178.727 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.61 -5.31 2.89 Favored 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.293 -0.867 . . . . 0.0 111.745 -179.882 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.559 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.0 m -113.01 113.77 25.94 Favored 'General case' 0 C--N 1.339 0.116 0 CA-C-O 120.867 0.365 . . . . 0.0 110.902 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -166.74 40.01 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.083 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.094 0 CA-C-O 118.333 -0.841 . . . . 1.0 110.851 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.338 0 CA-C-O 121.3 0.571 . . . . 0.0 111.152 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.654 HG12 HG22 ' A' ' 16' ' ' VAL . 4.4 p -56.96 -23.25 17.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 CA-C-N 115.256 -0.884 . . . . 0.0 111.52 -179.735 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.5 t -71.26 -35.14 71.28 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.623 179.844 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.33 16.94 24.14 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.045 -0.525 . . . . 0.0 111.234 179.874 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.461 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.0 t -59.34 148.25 33.06 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-O 120.96 0.41 . . . . 0.0 110.939 179.895 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -108.89 -29.15 8.76 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.999 179.826 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.584 HD21 ' SG ' ' A' ' 23' ' ' CYS . 2.2 pp -103.91 110.23 22.29 Favored 'General case' 0 N--CA 1.453 -0.32 0 CA-C-N 116.324 -0.398 . . . . 0.0 111.086 -179.858 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.66 177.53 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.32 -179.864 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.53 82.23 0.19 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.07 -0.514 . . . . 0.0 111.175 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.42 ' HB3' ' HB2' ' A' ' 19' ' ' HIS . 95.7 m -153.23 75.71 1.08 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.725 179.702 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 63.44 125.45 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.076 -179.856 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.27 35.02 1.67 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.164 -179.889 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -142.91 27.45 1.63 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.326 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.17 30.34 19.28 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.159 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -80.68 82.38 6.7 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.677 179.734 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.654 HG22 HG12 ' A' ' 2' ' ' VAL . 41.5 t -58.79 -43.36 87.87 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-N 116.059 -0.519 . . . . 0.0 111.194 -179.711 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.421 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.98 -42.85 80.96 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.467 -0.333 . . . . 0.0 110.64 179.876 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.725 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.29 -28.39 69.69 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.243 0.545 . . . . 0.0 109.746 178.864 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.584 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.8 t60 -77.27 -57.83 3.61 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.44 -0.8 . . . . 0.0 111.056 179.36 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.13 -27.33 66.97 Favored 'General case' 0 CA--C 1.517 -0.312 0 CA-C-N 116.569 -0.287 . . . . 0.0 111.303 -179.421 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.725 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.12 -26.53 4.58 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 121.391 0.615 . . . . 0.0 109.665 178.613 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.452 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -132.78 -6.3 3.18 Favored 'General case' 0 N--CA 1.454 -0.267 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.636 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.584 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.5 m -112.52 41.88 1.94 Allowed 'General case' 0 C--O 1.231 0.116 0 CA-C-O 120.872 0.368 . . . . 0.0 110.731 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -97.11 38.68 1.22 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.134 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 7.3 pttm . . . . . 0 C--O 1.249 1.038 0 CA-C-O 118.276 -0.869 . . . . 1.0 110.888 -179.965 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.4 0 CA-C-O 121.291 0.567 . . . . 0.0 111.153 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.768 HG12 HG22 ' A' ' 16' ' ' VAL . 4.8 p -58.57 -25.04 27.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.572 0 CA-C-N 115.273 -0.876 . . . . 0.0 111.496 -179.83 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.0 m -71.95 -32.24 67.1 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.622 179.855 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -109.01 16.32 22.69 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.109 -0.496 . . . . 0.0 111.293 179.738 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.458 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.0 t -57.97 143.43 43.12 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-O 120.88 0.371 . . . . 0.0 110.944 179.796 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.58 -30.28 13.38 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.068 -0.514 . . . . 0.0 111.009 179.855 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.676 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.5 pp -103.02 103.84 13.97 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.291 -0.413 . . . . 0.0 110.973 -179.929 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -47.13 166.61 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.356 -179.843 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 63.4 101.58 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.076 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 13.9 m -157.78 -56.66 0.08 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.826 179.888 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.762 ' HB1' ' H ' ' A' ' 15' ' ' ASN . . . -123.29 122.21 37.76 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.029 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.62 28.21 3.92 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.152 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -176.6 37.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.301 -0.409 . . . . 0.0 111.094 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 65.19 30.09 11.55 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.157 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.762 ' H ' ' HB1' ' A' ' 11' ' ' ALA . 9.4 t30 -83.4 73.55 10.15 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.577 179.733 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.768 HG22 HG12 ' A' ' 2' ' ' VAL . 40.6 t -58.5 -43.84 87.77 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.383 0 CA-C-N 115.987 -0.551 . . . . 0.0 111.333 -179.682 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.03 -43.85 70.5 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.447 -0.342 . . . . 0.0 110.763 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.413 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -62.99 -27.66 69.56 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 121.253 0.549 . . . . 0.0 109.851 178.794 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.569 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.8 t60 -80.0 -58.71 3.03 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.282 -0.872 . . . . 0.0 111.057 179.398 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.7 ttt -59.05 -29.35 67.23 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.526 -0.306 . . . . 0.0 111.291 -179.343 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 19.5 m -51.8 -23.01 4.12 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.03 0.443 . . . . 0.0 109.835 178.805 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.464 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.1 p-80 -135.6 -3.85 2.32 Favored 'General case' 0 CA--C 1.533 0.316 0 CA-C-N 115.834 -0.621 . . . . 0.0 111.467 179.784 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.676 ' SG ' HD21 ' A' ' 7' ' ' LEU . 1.7 m -114.84 115.57 27.19 Favored 'General case' 0 C--N 1.339 0.128 0 CA-C-O 120.847 0.356 . . . . 0.0 110.792 179.934 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -169.95 37.03 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.115 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 1.013 0 CA-C-O 118.262 -0.875 . . . . 1.0 110.88 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.351 0 CA-C-O 121.327 0.584 . . . . 0.0 111.13 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.701 ' H ' HG13 ' A' ' 16' ' ' VAL . 5.7 p -55.43 -22.68 12.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 CA-C-N 115.148 -0.933 . . . . 0.0 111.671 -179.763 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.6 m -70.15 -36.91 75.05 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 120.989 0.423 . . . . 0.0 110.504 179.593 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.08 20.13 19.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.027 179.577 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 44.1 t -50.3 138.28 16.96 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.268 -0.424 . . . . 0.0 111.101 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -85.13 -31.13 23.46 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.012 -0.54 . . . . 0.0 111.574 -179.632 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.712 HD21 ' SG ' ' A' ' 23' ' ' CYS . 0.2 OUTLIER -100.88 -178.81 3.87 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.829 0.347 . . . . 0.0 111.108 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.4 m -45.88 168.21 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.466 -179.633 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -57.28 109.08 0.61 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 50.8 m -77.37 143.74 38.48 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.94 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.64 -169.32 0.14 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.075 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -151.91 35.0 0.54 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.246 -0.434 . . . . 0.0 111.117 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -162.42 30.16 0.11 Allowed 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.148 -0.478 . . . . 0.0 111.208 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.09 31.3 13.53 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.129 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -79.93 75.38 6.66 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.49 179.765 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.701 HG13 ' H ' ' A' ' 2' ' ' VAL . 41.8 t -58.62 -44.27 89.22 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 115.922 -0.581 . . . . 0.0 111.461 -179.636 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.427 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.39 -43.31 75.06 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.518 -0.31 . . . . 0.0 110.774 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.651 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.96 -26.95 68.52 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.208 0.528 . . . . 0.0 109.812 178.869 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.575 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -79.38 -57.89 3.48 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.296 -0.865 . . . . 0.0 111.24 179.381 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.0 ttt -59.94 -27.83 67.12 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.549 -0.296 . . . . 0.0 111.476 -179.268 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.651 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -49.84 -26.32 3.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 121.324 0.583 . . . . 0.0 109.72 178.748 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.441 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.41 -6.26 2.94 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.253 -0.885 . . . . 0.0 111.712 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.712 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.1 m -111.84 41.93 1.84 Allowed 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.971 0.415 . . . . 0.0 110.751 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -97.51 38.05 1.31 Allowed 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.059 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.5 ptmt . . . . . 0 C--O 1.248 1.014 0 CA-C-O 118.263 -0.875 . . . . 1.0 110.923 179.982 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 121.328 0.585 . . . . 0.0 111.149 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.705 ' H ' HG13 ' A' ' 16' ' ' VAL . 5.4 p -55.22 -22.92 12.42 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 CA-C-N 115.244 -0.889 . . . . 0.0 111.622 -179.717 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.1 -36.87 75.17 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 120.937 0.398 . . . . 0.0 110.45 179.561 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.99 20.02 19.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.996 -0.547 . . . . 0.0 111.026 179.608 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 44.7 t -50.58 138.77 17.2 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 116.332 -0.395 . . . . 0.0 111.083 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.12 -30.79 22.26 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.979 -0.555 . . . . 0.0 111.576 -179.632 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.713 HD21 ' SG ' ' A' ' 23' ' ' CYS . 0.2 OUTLIER -101.17 -178.63 3.8 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 120.823 0.344 . . . . 0.0 111.092 -179.909 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 40.9 t -46.57 169.66 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 116.239 -0.437 . . . . 0.0 111.484 -179.684 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 16.0 ttmt -56.48 116.28 3.0 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.135 -0.484 . . . . 0.0 111.027 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 53.9 m -87.74 159.92 18.28 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.896 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.64 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 58.91 -175.69 0.09 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.083 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.35 30.45 1.56 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.189 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.89 38.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.202 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 65.35 32.08 10.01 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.297 -0.411 . . . . 0.0 111.189 179.914 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.64 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -79.84 77.95 6.46 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.499 179.753 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.705 HG13 ' H ' ' A' ' 2' ' ' VAL . 39.7 t -59.13 -43.95 90.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.326 0 CA-C-N 115.917 -0.583 . . . . 0.0 111.389 -179.568 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.429 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.76 -43.28 76.54 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.456 -0.338 . . . . 0.0 110.792 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.64 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.95 -26.9 68.5 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 121.271 0.558 . . . . 0.0 109.774 178.883 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.573 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -79.67 -57.8 3.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.33 -0.85 . . . . 0.0 111.22 179.5 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.3 ttm -60.01 -28.0 67.35 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.646 -0.252 . . . . 0.0 111.47 -179.257 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.64 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -49.72 -26.29 3.67 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 121.32 0.581 . . . . 0.0 109.785 178.697 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.443 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.47 -6.35 2.92 Favored 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.18 -0.918 . . . . 0.0 111.67 -179.882 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.713 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.1 m -111.81 59.54 0.62 Allowed 'General case' 0 C--O 1.231 0.106 0 CA-C-O 120.956 0.408 . . . . 0.0 110.752 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -107.28 37.2 2.45 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.105 -0.498 . . . . 0.0 111.08 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.054 0 CA-C-O 118.221 -0.895 . . . . 1.0 110.886 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 121.271 0.557 . . . . 0.0 111.167 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.709 ' H ' HG13 ' A' ' 16' ' ' VAL . 5.3 p -55.11 -23.38 12.98 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.599 0 CA-C-N 115.236 -0.893 . . . . 0.0 111.645 -179.781 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.89 -34.72 71.85 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.34 179.642 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.16 21.4 16.39 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.966 -0.561 . . . . 0.0 111.053 179.562 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.1 t -50.38 128.88 20.8 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.18 -35.56 79.21 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.928 -0.578 . . . . 0.0 111.507 -179.706 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.758 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.5 pp -104.37 179.53 4.25 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-O 120.923 0.392 . . . . 0.0 111.102 -179.826 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' SER . . . . . 0.593 ' O ' HD12 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -52.44 -176.36 0.0 OUTLIER 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 116.067 -0.515 . . . . 0.0 111.476 -179.701 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -54.31 127.76 28.55 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.088 -0.505 . . . . 0.0 111.108 179.898 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.758 ' SG ' HD11 ' A' ' 7' ' ' LEU . 1.3 m -95.12 -63.55 1.15 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.893 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -95.51 136.45 35.87 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.09 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.69 30.43 2.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.088 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -162.78 30.35 0.1 Allowed 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.118 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.55 30.43 12.82 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.116 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -83.97 72.62 10.43 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.51 179.77 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.709 HG13 ' H ' ' A' ' 2' ' ' VAL . 39.1 t -59.35 -44.45 92.47 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.359 0 CA-C-N 115.975 -0.557 . . . . 0.0 111.403 -179.664 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.412 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.32 -43.62 71.33 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.474 -0.33 . . . . 0.0 110.809 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.743 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.52 -29.83 71.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 121.21 0.528 . . . . 0.0 109.758 178.839 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.578 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.57 -57.63 3.75 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.273 -0.876 . . . . 0.0 111.254 179.287 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -59.97 -27.37 66.76 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.587 -0.279 . . . . 0.0 111.338 -179.389 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.743 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.3 -26.29 4.66 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 121.336 0.588 . . . . 0.0 109.657 178.613 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -132.85 -6.33 3.15 Favored 'General case' 0 N--CA 1.453 -0.314 0 CA-C-N 115.263 -0.881 . . . . 0.0 111.564 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.578 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.3 m -112.83 46.21 1.24 Allowed 'General case' 0 C--O 1.231 0.105 0 CA-C-O 120.86 0.362 . . . . 0.0 110.766 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -96.16 41.16 1.11 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.133 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.073 0 CA-C-O 118.199 -0.905 . . . . 1.0 110.878 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.372 0 CA-C-O 121.271 0.558 . . . . 0.0 111.132 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.693 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.5 p -57.76 -22.05 17.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 CA-C-N 115.286 -0.87 . . . . 0.0 111.651 -179.859 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -70.25 -37.68 74.98 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.788 179.813 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.25 17.72 23.52 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.298 179.854 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.476 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.4 t -60.2 140.04 57.21 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 120.903 0.382 . . . . 0.0 110.934 179.918 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.61 -33.29 18.91 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.81 179.7 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.476 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.12 95.91 6.3 Favored 'General case' 0 N--CA 1.453 -0.312 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.794 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 t -46.46 163.06 0.04 OUTLIER 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.441 -179.788 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 16.7 mttp 62.68 92.28 0.06 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.989 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.479 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.4 m -138.28 12.6 2.81 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.292 -0.413 . . . . 0.0 111.477 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.479 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 174.09 -39.91 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.157 0 CA-C-O 120.85 0.357 . . . . 0.0 111.066 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.71 28.22 17.38 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.011 -179.915 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.24 27.45 0.25 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.315 -0.402 . . . . 0.0 111.204 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.05 30.83 18.0 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.405 -0.362 . . . . 0.0 111.262 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.617 ' OD1' ' HB2' ' A' ' 18' ' ' ALA . 1.1 t-20 -89.58 79.45 6.85 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.582 179.729 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.693 HG13 ' H ' ' A' ' 2' ' ' VAL . 29.5 t -63.67 -43.16 98.0 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.372 0 CA-C-N 115.967 -0.56 . . . . 0.0 111.435 -179.65 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.405 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.53 -43.01 79.43 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 120.762 0.315 . . . . 0.0 110.756 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.729 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.27 -28.15 69.52 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.208 0.528 . . . . 0.0 109.775 178.803 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.581 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.6 t60 -76.88 -58.34 3.33 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.277 -0.874 . . . . 0.0 111.186 179.381 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.4 ttm -59.64 -28.08 66.92 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.665 -0.243 . . . . 0.0 111.415 -179.253 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.729 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.25 -25.8 4.06 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-O 121.322 0.582 . . . . 0.0 109.767 178.671 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.8 -5.48 2.82 Favored 'General case' 0 CA--C 1.533 0.307 0 CA-C-N 115.291 -0.868 . . . . 0.0 111.749 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.581 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -112.38 114.89 27.86 Favored 'General case' 0 C--O 1.231 0.085 0 CA-C-O 120.814 0.34 . . . . 0.0 110.832 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -163.62 36.62 0.09 Allowed 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.099 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.059 0 CA-C-O 118.205 -0.902 . . . . 1.0 110.869 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 121.193 0.521 . . . . 0.0 111.146 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.671 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.5 p -57.81 -21.7 17.04 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.589 0 CA-C-N 115.339 -0.846 . . . . 0.0 111.617 -179.836 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 m -70.52 -37.65 74.13 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.341 -0.391 . . . . 0.0 110.7 179.854 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.52 17.84 23.2 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.279 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.475 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.5 t -60.08 140.26 56.97 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 120.917 0.389 . . . . 0.0 110.887 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -88.14 -33.31 18.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.758 179.633 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.507 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -103.87 95.71 6.2 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.82 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.2 m -46.41 163.04 0.04 OUTLIER 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.187 -0.461 . . . . 0.0 111.459 -179.789 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 62.78 92.25 0.06 Allowed 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.014 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.488 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.6 m -138.49 12.83 2.76 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.256 -0.429 . . . . 0.0 111.497 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.488 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 173.66 -40.29 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 120.829 0.347 . . . . 0.0 111.074 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.73 28.38 17.47 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.141 -0.481 . . . . 0.0 111.09 -179.887 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.36 27.46 0.24 Allowed 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.235 -0.438 . . . . 0.0 111.21 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.02 30.99 18.09 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.328 -0.396 . . . . 0.0 111.21 179.926 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.415 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -89.74 78.9 6.84 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.526 179.708 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.671 HG13 ' H ' ' A' ' 2' ' ' VAL . 38.1 t -63.01 -43.4 99.05 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.387 0 CA-C-N 115.978 -0.555 . . . . 0.0 111.369 -179.641 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.404 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.5 -42.83 79.0 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.49 -0.323 . . . . 0.0 110.694 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.739 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.3 -28.37 69.67 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-O 121.238 0.542 . . . . 0.0 109.695 178.796 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.582 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -76.7 -58.29 3.37 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.397 -0.82 . . . . 0.0 111.168 179.45 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.9 ttt -59.82 -27.7 66.84 Favored 'General case' 0 C--N 1.329 -0.319 0 C-N-CA 121.026 -0.269 . . . . 0.0 111.383 -179.284 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.739 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.21 -26.05 4.27 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 121.308 0.575 . . . . 0.0 109.685 178.677 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.37 -6.15 2.96 Favored 'General case' 0 CA--C 1.533 0.317 0 CA-C-N 115.302 -0.863 . . . . 0.0 111.645 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.582 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.12 41.8 1.9 Allowed 'General case' 0 C--O 1.231 0.121 0 CA-C-O 120.88 0.371 . . . . 0.0 110.782 179.923 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -95.29 43.41 1.09 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.139 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 4.0 ptmt . . . . . 0 C--O 1.249 1.027 0 CA-C-O 118.223 -0.894 . . . . 1.0 110.854 -179.982 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.397 0 CA-C-O 121.324 0.583 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.842 HG12 HG22 ' A' ' 16' ' ' VAL . 5.4 p -54.08 -24.49 11.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.647 -179.911 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.91 -30.94 64.3 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.475 179.744 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.12 15.18 24.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.083 -0.508 . . . . 0.0 111.281 179.827 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.414 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 52.9 t -55.72 142.81 32.95 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-O 120.87 0.367 . . . . 0.0 110.81 179.85 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.7 -26.95 14.99 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.686 -179.583 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.64 HD12 ' N ' ' A' ' 8' ' ' SER . 0.7 OUTLIER -91.69 173.51 7.84 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.834 0.349 . . . . 0.0 111.23 -179.775 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 8' ' ' SER . . . . . 0.64 ' N ' HD12 ' A' ' 7' ' ' LEU . 1.6 m -51.97 -176.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.53 -179.595 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.2 mttp -47.97 138.3 9.15 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.053 -0.521 . . . . 0.0 111.1 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.8 m -118.37 -40.22 2.95 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.094 -0.503 . . . . 0.0 111.037 -179.823 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -137.31 129.67 29.66 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.214 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.13 29.32 3.56 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.098 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.56 28.81 0.19 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.193 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.63 30.8 12.5 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.192 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -82.19 72.05 9.25 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 121.042 0.449 . . . . 0.0 110.562 179.705 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.842 HG22 HG12 ' A' ' 2' ' ' VAL . 41.5 t -60.15 -44.42 95.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.326 0 CA-C-N 115.871 -0.604 . . . . 0.0 111.405 -179.62 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.411 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.15 -43.55 70.68 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 120.795 0.331 . . . . 0.0 110.863 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.74 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.52 -30.02 71.2 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.199 0.523 . . . . 0.0 109.739 178.801 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.573 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.62 -57.56 3.78 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.287 -0.87 . . . . 0.0 111.253 179.402 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.1 ttt -60.08 -27.13 66.73 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.561 -0.29 . . . . 0.0 111.431 -179.392 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.74 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.23 -26.42 4.68 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.32 0.581 . . . . 0.0 109.612 178.619 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.67 -6.72 3.22 Favored 'General case' 0 CA--C 1.532 0.271 0 CA-C-N 115.228 -0.896 . . . . 0.0 111.564 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.573 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.8 m -112.37 45.17 1.32 Allowed 'General case' 0 C--O 1.231 0.102 0 CA-C-O 120.907 0.384 . . . . 0.0 110.806 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -96.8 40.06 1.15 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.063 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 1.023 0 CA-C-O 118.207 -0.901 . . . . 1.0 110.929 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.412 0 CA-C-O 121.236 0.541 . . . . 0.0 111.115 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.671 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.4 p -57.5 -22.04 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.546 -179.77 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 m -70.6 -37.13 73.84 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.72 179.857 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.54 17.66 23.49 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.323 179.854 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.473 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.3 t -59.97 139.94 57.07 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 120.849 0.357 . . . . 0.0 110.939 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.35 -33.37 19.19 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.85 179.649 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.453 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.05 96.29 6.56 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.807 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.57 163.2 0.04 OUTLIER 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.483 -179.81 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 62.36 92.03 0.06 Allowed 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.947 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.482 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.3 m -137.66 12.06 2.94 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.271 -0.422 . . . . 0.0 111.428 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.482 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 173.93 -40.23 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.18 0 CA-C-O 120.864 0.364 . . . . 0.0 111.128 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.8 28.16 17.25 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.012 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.56 26.97 0.28 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.233 -0.439 . . . . 0.0 111.261 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.11 30.86 17.89 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.308 -0.405 . . . . 0.0 111.275 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.4 t-20 -89.44 77.43 7.32 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.583 179.777 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.671 HG13 ' H ' ' A' ' 2' ' ' VAL . 39.0 t -61.77 -43.74 97.71 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.337 0 CA-C-N 115.999 -0.546 . . . . 0.0 111.384 -179.685 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.404 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.46 -42.94 79.04 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.496 -0.32 . . . . 0.0 110.681 179.944 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.742 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.09 -28.35 69.72 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-O 121.265 0.555 . . . . 0.0 109.77 178.841 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.584 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.6 t60 -76.75 -58.4 3.31 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.389 -0.823 . . . . 0.0 111.24 179.341 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.74 -27.73 66.75 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 120.643 0.259 . . . . 0.0 111.366 -179.226 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.742 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.22 -26.07 4.3 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.265 0.555 . . . . 0.0 109.698 178.657 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.41 -6.13 2.95 Favored 'General case' 0 CA--C 1.533 0.307 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.674 -179.91 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.584 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.14 59.28 0.63 Allowed 'General case' 0 C--O 1.232 0.137 0 CA-C-O 120.872 0.367 . . . . 0.0 110.793 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -126.5 67.56 1.23 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.054 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.043 0 CA-C-O 118.287 -0.863 . . . . 1.0 110.932 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.394 0 CA-C-O 121.371 0.605 . . . . 0.0 111.135 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.779 ' CG1' HG22 ' A' ' 16' ' ' VAL . 5.2 p -55.61 -23.37 14.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 CA-C-N 115.182 -0.917 . . . . 0.0 111.604 -179.802 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.58 -33.46 66.76 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 120.988 0.423 . . . . 0.0 110.403 179.575 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.44 21.9 15.21 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.98 179.612 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.4 t -48.47 131.29 17.19 Favored 'General case' 0 C--O 1.231 0.107 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.015 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -71.79 -33.27 68.44 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.079 -0.509 . . . . 0.0 111.517 -179.589 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.766 HD11 ' SG ' ' A' ' 10' ' ' CYS . 3.3 pp -102.05 -177.27 3.36 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.798 0.332 . . . . 0.0 111.135 -179.789 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' SER . . . . . 0.583 ' O ' HD12 ' A' ' 7' ' ' LEU . 23.4 t -53.75 -170.81 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.519 -179.522 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 27.3 mttp -52.39 152.98 3.16 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.065 -0.516 . . . . 0.0 111.146 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.766 ' SG ' HD11 ' A' ' 7' ' ' LEU . 2.1 m -135.61 134.58 39.45 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.889 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.543 ' O ' ' HB3' ' A' ' 12' ' ' ALA . . . 75.5 -56.67 0.6 Allowed 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.284 -0.416 . . . . 0.0 111.395 179.926 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 11' ' ' ALA . . . 76.58 31.15 0.59 Allowed 'General case' 0 C--N 1.333 -0.142 0 CA-C-O 120.887 0.375 . . . . 0.0 110.906 -179.769 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -160.49 29.47 0.16 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.004 -0.544 . . . . 0.0 110.897 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.75 31.01 18.57 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.083 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -94.66 77.86 3.75 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.548 179.818 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.779 HG22 ' CG1' ' A' ' 2' ' ' VAL . 40.0 t -59.45 -43.95 91.68 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.008 -0.542 . . . . 0.0 111.254 -179.761 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.422 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.94 -43.01 77.04 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-O 120.75 0.31 . . . . 0.0 110.723 179.931 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.755 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.02 -30.19 71.41 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.203 0.525 . . . . 0.0 109.744 178.851 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.557 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -74.96 -58.46 3.27 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.361 -0.836 . . . . 0.0 111.159 179.334 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.0 -28.14 67.46 Favored 'General case' 0 C--N 1.329 -0.293 0 C-N-CA 121.009 -0.276 . . . . 0.0 111.393 -179.246 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.755 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -50.54 -25.72 4.41 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.311 0.577 . . . . 0.0 109.693 178.714 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.66 -5.18 2.87 Favored 'General case' 0 CA--C 1.533 0.29 0 CA-C-N 115.305 -0.861 . . . . 0.0 111.787 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.557 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.0 m -112.98 114.01 26.31 Favored 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.807 0.337 . . . . 0.0 110.89 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -163.32 36.62 0.09 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.7 pttt . . . . . 0 C--O 1.25 1.081 0 CA-C-O 118.226 -0.892 . . . . 1.0 110.922 -179.957 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.368 0 CA-C-O 121.389 0.614 . . . . 0.0 111.163 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.727 HG12 HG22 ' A' ' 16' ' ' VAL . 6.1 p -52.54 -24.66 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 CA-C-N 115.096 -0.956 . . . . 0.0 111.759 -179.785 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.99 -33.5 70.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.98 0.419 . . . . 0.0 110.463 179.456 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.78 18.71 20.49 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.909 -0.587 . . . . 0.0 111.087 179.655 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 42.4 t -52.44 136.58 31.41 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.979 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.49 -32.86 54.53 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.933 -0.576 . . . . 0.0 111.486 -179.683 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.753 HD21 ' SG ' ' A' ' 23' ' ' CYS . 0.5 OUTLIER -103.58 -179.34 3.92 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 120.816 0.341 . . . . 0.0 111.176 -179.79 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -54.59 -171.11 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.365 -179.631 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -52.85 142.4 19.22 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.121 -0.49 . . . . 0.0 111.056 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 5.8 m -120.36 23.03 11.1 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.145 -179.822 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 179.35 -169.02 0.1 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 120.865 0.364 . . . . 0.0 111.026 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -143.1 28.05 1.56 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.167 179.905 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -169.86 32.88 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.252 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.36 36.83 11.29 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 120.844 0.354 . . . . 0.0 111.27 179.851 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -79.78 77.38 6.41 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.015 0.435 . . . . 0.0 110.424 179.692 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.727 HG22 HG12 ' A' ' 2' ' ' VAL . 32.0 t -61.59 -43.88 97.72 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.383 0 CA-C-N 115.888 -0.597 . . . . 0.0 111.439 -179.569 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.411 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.22 -43.29 74.37 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.466 -0.334 . . . . 0.0 110.936 -179.891 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.629 ' O ' HG22 ' A' ' 21' ' ' THR . . . -65.42 -27.02 68.24 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-O 121.21 0.528 . . . . 0.0 109.789 178.905 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.581 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -80.26 -56.93 3.86 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.307 -0.861 . . . . 0.0 111.317 179.514 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' MET . . . . . 0.412 ' HG2' ' HB2' ' A' ' 24' ' ' ALA . 6.1 ttm -60.14 -27.16 66.85 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.678 -0.237 . . . . 0.0 111.417 -179.34 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.629 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -49.9 -26.54 4.21 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.458 0.647 . . . . 0.0 109.727 178.642 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.44 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.92 -6.76 3.11 Favored 'General case' 0 CA--C 1.532 0.282 0 CA-C-N 115.087 -0.96 . . . . 0.0 111.541 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.753 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.3 m -112.23 41.87 1.9 Allowed 'General case' 0 C--O 1.233 0.185 0 CA-C-O 120.856 0.36 . . . . 0.0 110.714 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.412 ' HB2' ' HG2' ' A' ' 20' ' ' MET . . . -102.72 37.26 1.97 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.092 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.2 ptmm? . . . . . 0 C--O 1.249 1.048 0 CA-C-O 118.302 -0.856 . . . . 1.0 110.904 -179.967 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.383 0 CA-C-O 121.292 0.568 . . . . 0.0 111.171 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.776 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -53.6 -24.79 10.09 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.569 0 CA-C-N 115.18 -0.918 . . . . 0.0 111.616 -179.838 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m -72.28 -31.18 65.52 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.515 179.601 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.8 15.99 23.13 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.986 -0.552 . . . . 0.0 111.264 179.713 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.4 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 49.1 t -54.64 141.33 32.27 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.87 0.367 . . . . 0.0 110.844 179.865 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.68 -27.7 16.39 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.625 -179.488 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.634 HD12 ' N ' ' A' ' 8' ' ' SER . 0.7 OUTLIER -93.04 175.64 6.71 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 120.852 0.358 . . . . 0.0 111.125 -179.609 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 8' ' ' SER . . . . . 0.634 ' N ' HD12 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -53.69 -171.38 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.074 -0.512 . . . . 0.0 111.568 -179.596 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 7.3 mttp -50.86 140.81 14.43 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.064 -0.516 . . . . 0.0 111.082 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.7 m -121.87 -42.2 2.41 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.01 -179.815 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -135.03 129.81 34.68 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.175 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.11 29.18 3.62 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.092 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.89 29.04 0.18 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.113 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.53 30.56 12.82 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.213 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -81.96 72.36 9.01 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.499 179.769 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.776 HG22 HG12 ' A' ' 2' ' ' VAL . 38.9 t -60.02 -44.43 94.77 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.368 0 CA-C-N 115.935 -0.575 . . . . 0.0 111.429 -179.613 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.412 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.14 -43.6 70.66 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.452 -0.34 . . . . 0.0 110.869 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.736 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.6 -29.88 71.06 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.296 0.57 . . . . 0.0 109.824 178.858 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.572 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -76.76 -57.54 3.79 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.263 -0.88 . . . . 0.0 111.177 179.366 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -60.08 -27.12 66.73 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.59 -0.277 . . . . 0.0 111.404 -179.373 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.736 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.19 -26.52 4.69 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.246 0.546 . . . . 0.0 109.607 178.622 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.63 -6.68 3.24 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.201 -0.909 . . . . 0.0 111.617 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.572 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 3.0 m -112.41 60.22 0.63 Allowed 'General case' 0 C--O 1.231 0.119 0 CA-C-O 120.864 0.364 . . . . 0.0 110.81 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -99.45 35.67 1.91 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.066 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.068 0 CA-C-O 118.184 -0.913 . . . . 1.0 110.942 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.381 0 CA-C-O 121.307 0.575 . . . . 0.0 111.113 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.684 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.4 p -57.44 -22.09 16.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 CA-C-N 115.253 -0.885 . . . . 0.0 111.603 -179.82 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -70.39 -37.38 74.5 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.702 179.848 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.25 17.5 23.89 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.305 179.905 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.474 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 41.9 t -60.09 139.91 57.19 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-O 120.869 0.366 . . . . 0.0 110.965 179.921 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.23 -33.35 19.34 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.772 179.712 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.439 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.14 96.38 6.61 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.852 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 m -46.48 164.45 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.494 -179.797 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 61.01 91.82 0.05 Allowed 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.936 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.476 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.3 m -137.26 11.79 3.03 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.49 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.476 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 174.4 -39.65 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 120.891 0.377 . . . . 0.0 111.096 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.43 28.18 17.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.093 -0.503 . . . . 0.0 111.113 -179.874 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.02 27.35 0.26 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.253 -0.43 . . . . 0.0 111.219 179.932 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.87 30.97 18.35 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.358 -0.383 . . . . 0.0 111.235 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.424 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -89.36 78.21 7.24 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.543 179.756 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.684 HG13 ' H ' ' A' ' 2' ' ' VAL . 38.5 t -62.84 -43.52 98.91 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.375 0 CA-C-N 115.963 -0.562 . . . . 0.0 111.319 -179.59 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.402 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.46 -42.95 79.05 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 120.748 0.308 . . . . 0.0 110.713 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.742 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.29 -28.24 69.59 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-O 121.141 0.496 . . . . 0.0 109.688 178.856 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.582 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -76.76 -58.32 3.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.343 -0.844 . . . . 0.0 111.246 179.387 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.2 ttm -59.84 -27.69 66.86 Favored 'General case' 0 C--N 1.329 -0.308 0 C-N-CA 121.02 -0.272 . . . . 0.0 111.372 -179.296 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.742 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.28 -26.02 4.34 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-O 121.315 0.578 . . . . 0.0 109.686 178.651 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.45 -6.05 2.93 Favored 'General case' 0 CA--C 1.532 0.279 0 CA-C-N 115.297 -0.865 . . . . 0.0 111.706 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.582 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.21 59.44 0.63 Allowed 'General case' 0 N--CA 1.455 -0.175 0 CA-C-O 120.937 0.399 . . . . 0.0 110.816 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -122.38 65.55 0.94 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.131 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.8 pttt . . . . . 0 C--O 1.249 1.033 0 CA-C-O 118.247 -0.883 . . . . 1.0 110.871 -179.922 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.347 0 CA-C-O 121.33 0.586 . . . . 0.0 111.104 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.754 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -53.47 -24.81 9.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 CA-C-N 115.165 -0.925 . . . . 0.0 111.646 -179.869 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.6 m -71.96 -31.52 66.39 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.485 179.642 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.43 15.88 23.54 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.993 -0.549 . . . . 0.0 111.265 179.775 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.405 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 48.8 t -54.96 141.58 33.22 Favored 'General case' 0 C--N 1.333 -0.137 0 CA-C-O 120.858 0.361 . . . . 0.0 110.843 179.888 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.95 -27.95 16.07 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.573 -179.558 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.57 HD12 ' N ' ' A' ' 8' ' ' SER . 0.7 OUTLIER -93.19 173.85 7.52 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 120.854 0.359 . . . . 0.0 111.177 -179.686 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 8' ' ' SER . . . . . 0.57 ' N ' HD12 ' A' ' 7' ' ' LEU . 1.1 m -52.03 -175.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.077 -0.51 . . . . 0.0 111.632 -179.613 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 39.5 mtpt -49.02 137.56 12.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.115 -0.493 . . . . 0.0 111.097 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.8 m -116.82 -39.18 3.31 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.111 -179.84 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -138.23 130.56 28.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.16 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.12 29.56 3.46 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.025 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.13 28.96 0.21 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.138 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.42 30.62 13.05 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.221 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -81.38 72.01 8.4 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.498 179.705 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.754 HG22 HG12 ' A' ' 2' ' ' VAL . 38.1 t -60.8 -44.4 97.44 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.377 0 CA-C-N 115.885 -0.598 . . . . 0.0 111.458 -179.604 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.412 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.2 -43.62 70.91 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 120.782 0.325 . . . . 0.0 110.859 -179.908 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.738 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.83 -29.99 71.13 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.2 0.524 . . . . 0.0 109.773 178.878 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.568 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.56 -57.41 3.88 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.22 -0.9 . . . . 0.0 111.223 179.42 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -60.15 -27.35 67.01 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.541 -0.299 . . . . 0.0 111.415 -179.31 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.738 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.35 -26.15 4.6 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 121.309 0.576 . . . . 0.0 109.655 178.704 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.444 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -133.21 -5.76 3.02 Favored 'General case' 0 CA--C 1.533 0.293 0 CA-C-N 115.236 -0.893 . . . . 0.0 111.705 -179.916 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.568 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -112.51 113.31 25.42 Favored 'General case' 0 N--CA 1.457 -0.107 0 CA-C-O 120.86 0.362 . . . . 0.0 110.94 -179.902 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.5 37.26 0.16 Allowed 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.094 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.045 0 CA-C-O 118.262 -0.875 . . . . 1.0 110.917 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.406 0 CA-C-O 121.255 0.55 . . . . 0.0 111.167 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' VAL . . . . . 0.693 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.5 p -57.53 -21.9 16.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 CA-C-N 115.3 -0.864 . . . . 0.0 111.595 -179.822 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m -70.65 -37.08 73.7 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.866 0.365 . . . . 0.0 110.764 179.779 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.59 17.68 23.43 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.258 179.847 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.475 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.5 t -59.99 139.6 57.32 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-O 120.887 0.375 . . . . 0.0 110.981 179.866 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.34 -33.7 20.49 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.757 179.758 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.41 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.31 95.73 6.15 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.837 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 15.2 m -46.84 163.73 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.442 -179.719 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 11.0 mmpt? 62.09 89.54 0.08 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.914 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' CYS . . . . . 0.426 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.3 m -134.47 8.96 3.67 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.523 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ALA . . . . . 0.695 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 177.35 -39.37 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.924 0.392 . . . . 0.0 111.103 179.915 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.55 28.46 17.72 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.082 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.5 26.95 0.29 Allowed 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.244 -0.434 . . . . 0.0 111.231 -179.931 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.54 30.82 18.89 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 116.305 -0.407 . . . . 0.0 111.265 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.695 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -89.95 78.98 6.67 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.509 179.783 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 16' ' ' VAL . . . . . 0.693 HG13 ' H ' ' A' ' 2' ' ' VAL . 37.4 t -63.2 -43.44 98.79 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.353 0 CA-C-N 116.04 -0.527 . . . . 0.0 111.359 -179.622 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.405 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.22 -43.01 78.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.449 -0.342 . . . . 0.0 110.81 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ALA . . . . . 0.71 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.14 -28.09 69.53 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 121.308 0.575 . . . . 0.0 109.779 178.819 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' HIS . . . . . 0.583 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -77.39 -58.2 3.41 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.292 -0.867 . . . . 0.0 111.268 179.43 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -59.68 -28.02 66.91 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.578 -0.283 . . . . 0.0 111.399 -179.211 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.71 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.1 -25.99 4.03 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 121.337 0.589 . . . . 0.0 109.781 178.697 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.65 -5.62 2.87 Favored 'General case' 0 CA--C 1.532 0.264 0 CA-C-N 115.16 -0.927 . . . . 0.0 111.726 -179.865 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.583 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -112.25 114.94 28.0 Favored 'General case' 0 C--O 1.232 0.149 0 CA-C-O 120.839 0.352 . . . . 0.0 110.854 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -161.3 36.99 0.14 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.033 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.072 0 CA-C-O 118.233 -0.889 . . . . 1.0 110.89 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.327 0 CA-C-O 121.284 0.564 . . . . 0.0 111.182 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.965 HG12 HG22 ' A' ' 16' ' ' VAL . 5.3 p -55.51 -23.74 14.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.565 -179.764 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -70.65 -33.76 71.32 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 120.976 0.417 . . . . 0.0 110.376 179.5 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -113.21 21.79 14.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.946 179.534 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 36.9 t -49.02 133.68 18.04 Favored 'General case' 0 C--O 1.232 0.149 0 CA-C-N 116.266 -0.424 . . . . 0.0 111.028 179.9 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -76.91 -31.91 57.02 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.572 -179.632 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.709 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -100.86 -177.6 3.52 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.832 0.349 . . . . 0.0 111.108 -179.84 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.586 ' O ' HD12 ' A' ' 7' ' ' LEU . 2.5 m -47.55 173.55 0.01 OUTLIER 'General case' 0 C--N 1.333 -0.152 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.603 -179.622 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.6 tttt -53.57 137.57 36.39 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.126 -0.488 . . . . 0.0 111.076 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.709 ' SG ' HD11 ' A' ' 7' ' ' LEU . 11.1 m -115.7 157.65 23.95 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.94 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.78 160.21 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.046 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -117.92 30.16 7.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.124 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.84 36.79 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.201 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.86 32.13 13.55 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.288 -0.415 . . . . 0.0 111.173 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.436 ' OD1' ' HB2' ' A' ' 18' ' ' ALA . 6.4 t-20 -79.95 80.42 6.35 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.543 179.845 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.965 HG22 HG12 ' A' ' 2' ' ' VAL . 45.9 t -57.58 -43.71 83.8 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.022 -0.536 . . . . 0.0 111.401 -179.779 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.428 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.21 -43.01 78.13 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.432 -0.349 . . . . 0.0 110.727 179.838 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.752 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.56 -30.1 71.26 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 121.244 0.545 . . . . 0.0 109.85 178.724 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.552 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.5 -58.01 3.54 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.292 -0.867 . . . . 0.0 111.182 179.309 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -60.15 -28.17 67.69 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.625 -0.261 . . . . 0.0 111.393 -179.278 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.752 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.37 -25.85 4.3 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-O 121.269 0.556 . . . . 0.0 109.707 178.641 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.75 -5.19 2.84 Favored 'General case' 0 CA--C 1.532 0.263 0 CA-C-N 115.27 -0.877 . . . . 0.0 111.73 -179.861 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.552 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -113.01 113.73 25.88 Favored 'General case' 0 C--O 1.23 0.065 0 CA-C-O 120.805 0.335 . . . . 0.0 110.929 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.17 36.64 0.17 Allowed 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.138 -0.483 . . . . 0.0 111.116 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 0.993 0 CA-C-O 118.268 -0.872 . . . . 1.0 110.856 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.323 0 CA-C-O 121.217 0.532 . . . . 0.0 111.183 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.952 HG12 HG22 ' A' ' 16' ' ' VAL . 5.4 p -55.6 -24.06 15.56 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.565 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.589 -179.724 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.3 m -70.43 -33.46 71.35 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.321 179.487 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -113.6 21.55 14.96 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.937 179.626 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.0 t -48.74 134.42 16.23 Favored 'General case' 0 C--N 1.333 -0.129 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.005 179.9 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.29 -31.29 43.25 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.465 -179.605 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.694 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -100.42 -177.17 3.42 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 120.805 0.336 . . . . 0.0 111.055 -179.788 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.578 ' O ' HD12 ' A' ' 7' ' ' LEU . 5.6 m -47.24 172.99 0.01 OUTLIER 'General case' 0 C--N 1.333 -0.148 0 CA-C-N 116.147 -0.478 . . . . 0.0 111.625 -179.578 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 8.2 mmtp -53.54 139.35 31.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.997 -179.887 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.694 ' SG ' HD11 ' A' ' 7' ' ' LEU . 16.9 m -119.38 125.46 49.06 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.918 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 63.46 131.77 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.043 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.79 35.02 1.76 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.103 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -153.04 26.28 0.54 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.279 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.85 31.43 18.29 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.414 -0.357 . . . . 0.0 111.113 179.904 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -80.04 76.71 6.76 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.553 179.809 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.952 HG22 HG12 ' A' ' 2' ' ' VAL . 44.4 t -58.52 -44.32 88.93 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.375 -179.703 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.426 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.96 -42.97 77.03 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.467 -0.333 . . . . 0.0 110.754 179.906 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.757 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.54 -30.17 71.33 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 121.252 0.549 . . . . 0.0 109.72 178.818 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.552 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.18 -58.29 3.37 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.335 -0.848 . . . . 0.0 111.086 179.381 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -60.04 -28.29 67.65 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.632 -0.258 . . . . 0.0 111.39 -179.218 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.757 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -50.44 -25.79 4.34 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-O 121.255 0.55 . . . . 0.0 109.66 178.729 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.445 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.76 -5.34 2.83 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.315 -0.857 . . . . 0.0 111.795 -179.824 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.583 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.2 m -112.93 113.72 25.9 Favored 'General case' 0 C--O 1.231 0.123 0 CA-C-O 120.908 0.385 . . . . 0.0 110.932 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -166.2 36.69 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.149 -0.478 . . . . 0.0 111.076 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.0 pttt . . . . . 0 C--O 1.249 1.077 0 CA-C-O 118.242 -0.885 . . . . 1.0 110.933 179.967 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.343 0 CA-C-O 121.31 0.576 . . . . 0.0 111.162 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.917 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -55.19 -23.62 13.61 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.552 0 CA-C-N 115.255 -0.884 . . . . 0.0 111.603 -179.789 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.57 -34.09 71.82 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.016 0.436 . . . . 0.0 110.327 179.498 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.58 21.66 15.39 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.928 179.616 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.5 t -49.31 132.74 20.07 Favored 'General case' 0 C--N 1.332 -0.158 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.982 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -73.72 -32.88 64.1 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.02 -0.536 . . . . 0.0 111.536 -179.66 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.726 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -101.47 -178.29 3.69 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.853 0.359 . . . . 0.0 111.116 -179.795 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.599 ' O ' HD12 ' A' ' 7' ' ' LEU . 2.1 m -48.05 174.12 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.576 -179.63 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -53.99 133.28 43.4 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.066 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.726 ' SG ' HD11 ' A' ' 7' ' ' LEU . 6.4 m -108.04 159.41 16.59 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.952 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.511 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 59.62 -176.0 0.1 Allowed 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.241 -0.436 . . . . 0.0 111.07 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -140.12 30.31 2.0 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.128 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.99 37.34 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.146 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.85 31.76 13.79 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.121 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.511 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -79.98 79.45 6.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.502 179.869 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.917 HG22 HG12 ' A' ' 2' ' ' VAL . 44.8 t -58.3 -43.99 87.28 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.346 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.336 -179.783 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.423 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.17 -43.04 77.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.831 0.348 . . . . 0.0 110.715 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.746 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.69 -29.81 70.99 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.291 0.567 . . . . 0.0 109.792 178.785 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.561 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -75.74 -58.15 3.46 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.34 -0.845 . . . . 0.0 111.152 179.341 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.3 ttt -60.04 -27.78 67.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.626 -0.261 . . . . 0.0 111.392 -179.292 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.746 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.32 -26.18 4.57 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-O 121.3 0.572 . . . . 0.0 109.612 178.648 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.22 -6.0 3.02 Favored 'General case' 0 CA--C 1.534 0.346 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.616 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.561 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.5 m -112.91 41.85 1.99 Allowed 'General case' 0 C--O 1.232 0.157 0 CA-C-O 120.913 0.387 . . . . 0.0 110.755 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -103.15 36.62 2.19 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.122 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.4 mmtm . . . . . 0 C--O 1.249 1.064 0 CA-C-O 118.256 -0.878 . . . . 1.0 110.857 -179.958 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 121.26 0.553 . . . . 0.0 111.203 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.879 HG12 HG22 ' A' ' 16' ' ' VAL . 5.1 p -54.98 -23.8 13.32 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.562 0 CA-C-N 115.305 -0.862 . . . . 0.0 111.562 -179.751 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.52 -34.44 72.31 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.295 -0.412 . . . . 0.0 110.311 179.556 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.86 21.59 15.83 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.961 179.584 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.2 t -49.77 132.2 22.04 Favored 'General case' 0 C--O 1.232 0.14 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.061 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -71.92 -33.29 68.15 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.046 -0.525 . . . . 0.0 111.529 -179.558 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.741 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -101.96 -178.55 3.74 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 120.853 0.358 . . . . 0.0 111.128 -179.847 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.6 ' O ' HD12 ' A' ' 7' ' ' LEU . 8.4 t -48.47 174.89 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.086 -0.506 . . . . 0.0 111.511 -179.65 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 56.0 mttt -54.38 131.5 42.28 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.979 -179.91 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.741 ' SG ' HD11 ' A' ' 7' ' ' LEU . 4.8 m -104.71 159.27 15.91 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.905 -179.88 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.403 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 59.74 -169.01 0.15 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.994 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -146.23 31.04 1.02 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.181 -0.463 . . . . 0.0 111.117 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.17 36.5 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.148 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.33 31.5 15.25 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.113 179.904 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.448 ' HB3' ' HB3' ' A' ' 18' ' ' ALA . 0.6 OUTLIER -80.01 79.69 6.52 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.576 179.761 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.879 HG22 HG12 ' A' ' 2' ' ' VAL . 45.0 t -58.2 -43.91 86.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 115.918 -0.583 . . . . 0.0 111.266 -179.641 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.422 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.0 -43.06 77.3 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-O 120.839 0.352 . . . . 0.0 110.825 179.876 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.75 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.76 -30.0 71.14 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-O 121.284 0.564 . . . . 0.0 109.747 178.784 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.56 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -75.7 -58.01 3.54 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.199 179.298 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -60.02 -27.99 67.36 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.595 -0.275 . . . . 0.0 111.411 -179.248 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.75 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.55 -25.75 4.46 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 121.282 0.563 . . . . 0.0 109.672 178.755 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.68 -5.25 2.86 Favored 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.722 -179.91 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.56 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.1 m -113.04 113.84 26.03 Favored 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.873 0.368 . . . . 0.0 110.879 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -161.75 36.61 0.13 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.107 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.044 0 CA-C-O 118.248 -0.882 . . . . 1.0 110.922 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.364 0 CA-C-O 121.3 0.571 . . . . 0.0 111.183 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.915 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -55.14 -23.72 13.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 CA-C-N 115.258 -0.883 . . . . 0.0 111.562 -179.786 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.51 -33.98 71.8 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 121.021 0.439 . . . . 0.0 110.357 179.483 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.73 21.61 15.38 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.974 179.572 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.3 t -49.33 132.7 20.16 Favored 'General case' 0 C--N 1.333 -0.134 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.048 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -73.59 -32.84 64.32 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.058 -0.519 . . . . 0.0 111.492 -179.6 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.723 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -101.58 -178.26 3.67 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.782 0.325 . . . . 0.0 111.121 -179.766 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.597 ' O ' HD12 ' A' ' 7' ' ' LEU . 1.7 t -48.08 174.11 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.136 -0.484 . . . . 0.0 111.549 -179.598 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 27.3 mttp -54.15 132.84 43.84 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.103 -0.499 . . . . 0.0 111.096 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.723 ' SG ' HD11 ' A' ' 7' ' ' LEU . 6.2 m -107.36 159.94 16.0 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.877 -179.905 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.524 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 59.58 -176.01 0.1 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.994 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -139.82 30.2 2.07 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.131 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -176.17 37.53 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.26 -0.427 . . . . 0.0 111.192 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.9 31.8 13.67 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.113 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.524 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 1.1 m-20 -79.89 79.28 6.43 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.575 179.783 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.915 HG22 HG12 ' A' ' 2' ' ' VAL . 45.3 t -58.32 -43.8 86.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 115.985 -0.552 . . . . 0.0 111.356 -179.724 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.424 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.27 -42.99 78.34 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.471 -0.331 . . . . 0.0 110.73 179.904 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.753 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.77 -29.94 71.1 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.269 0.557 . . . . 0.0 109.788 178.799 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.559 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.6 -58.04 3.52 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.301 -0.863 . . . . 0.0 111.174 179.29 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -60.07 -27.97 67.41 Favored 'General case' 0 CA--C 1.516 -0.328 0 C-N-CA 120.961 -0.295 . . . . 0.0 111.424 -179.28 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.753 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.54 -25.8 4.5 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 121.221 0.534 . . . . 0.0 109.663 178.727 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.61 -5.31 2.89 Favored 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.293 -0.867 . . . . 0.0 111.745 -179.882 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.559 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.0 m -113.01 113.77 25.94 Favored 'General case' 0 C--N 1.339 0.116 0 CA-C-O 120.867 0.365 . . . . 0.0 110.902 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -166.74 40.01 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.083 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.094 0 CA-C-O 118.333 -0.841 . . . . 1.0 110.851 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.338 0 CA-C-O 121.3 0.571 . . . . 0.0 111.152 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.654 HG12 HG22 ' A' ' 16' ' ' VAL . 4.4 p -56.96 -23.25 17.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 CA-C-N 115.256 -0.884 . . . . 0.0 111.52 -179.735 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.5 t -71.26 -35.14 71.28 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.623 179.844 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.33 16.94 24.14 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.045 -0.525 . . . . 0.0 111.234 179.874 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.461 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.0 t -59.34 148.25 33.06 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-O 120.96 0.41 . . . . 0.0 110.939 179.895 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -108.89 -29.15 8.76 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.999 179.826 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.584 HD21 ' SG ' ' A' ' 23' ' ' CYS . 2.2 pp -103.91 110.23 22.29 Favored 'General case' 0 N--CA 1.453 -0.32 0 CA-C-N 116.324 -0.398 . . . . 0.0 111.086 -179.858 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.66 177.53 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.32 -179.864 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.53 82.23 0.19 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.07 -0.514 . . . . 0.0 111.175 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.42 ' HB3' ' HB2' ' A' ' 19' ' ' HIS . 95.7 m -153.23 75.71 1.08 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.725 179.702 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 63.44 125.45 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.076 -179.856 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.27 35.02 1.67 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.164 -179.889 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -142.91 27.45 1.63 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.326 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.17 30.34 19.28 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.159 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -80.68 82.38 6.7 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.677 179.734 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.654 HG22 HG12 ' A' ' 2' ' ' VAL . 41.5 t -58.79 -43.36 87.87 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-N 116.059 -0.519 . . . . 0.0 111.194 -179.711 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.421 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.98 -42.85 80.96 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.467 -0.333 . . . . 0.0 110.64 179.876 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.725 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.29 -28.39 69.69 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.243 0.545 . . . . 0.0 109.746 178.864 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.584 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.8 t60 -77.27 -57.83 3.61 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.44 -0.8 . . . . 0.0 111.056 179.36 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.13 -27.33 66.97 Favored 'General case' 0 CA--C 1.517 -0.312 0 CA-C-N 116.569 -0.287 . . . . 0.0 111.303 -179.421 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.725 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.12 -26.53 4.58 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 121.391 0.615 . . . . 0.0 109.665 178.613 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.452 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -132.78 -6.3 3.18 Favored 'General case' 0 N--CA 1.454 -0.267 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.636 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.584 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.5 m -112.52 41.88 1.94 Allowed 'General case' 0 C--O 1.231 0.116 0 CA-C-O 120.872 0.368 . . . . 0.0 110.731 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -97.11 38.68 1.22 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.134 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 7.3 pttm . . . . . 0 C--O 1.249 1.038 0 CA-C-O 118.276 -0.869 . . . . 1.0 110.888 -179.965 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.4 0 CA-C-O 121.291 0.567 . . . . 0.0 111.153 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.768 HG12 HG22 ' A' ' 16' ' ' VAL . 4.8 p -58.57 -25.04 27.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.572 0 CA-C-N 115.273 -0.876 . . . . 0.0 111.496 -179.83 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.0 m -71.95 -32.24 67.1 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.622 179.855 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -109.01 16.32 22.69 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.109 -0.496 . . . . 0.0 111.293 179.738 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.458 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.0 t -57.97 143.43 43.12 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-O 120.88 0.371 . . . . 0.0 110.944 179.796 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.58 -30.28 13.38 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.068 -0.514 . . . . 0.0 111.009 179.855 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.676 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.5 pp -103.02 103.84 13.97 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.291 -0.413 . . . . 0.0 110.973 -179.929 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -47.13 166.61 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.356 -179.843 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 63.4 101.58 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.076 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 13.9 m -157.78 -56.66 0.08 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.826 179.888 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.762 ' HB1' ' H ' ' A' ' 15' ' ' ASN . . . -123.29 122.21 37.76 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.029 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.62 28.21 3.92 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.152 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -176.6 37.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.301 -0.409 . . . . 0.0 111.094 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 65.19 30.09 11.55 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.157 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.762 ' H ' ' HB1' ' A' ' 11' ' ' ALA . 9.4 t30 -83.4 73.55 10.15 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.577 179.733 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.768 HG22 HG12 ' A' ' 2' ' ' VAL . 40.6 t -58.5 -43.84 87.77 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.383 0 CA-C-N 115.987 -0.551 . . . . 0.0 111.333 -179.682 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.03 -43.85 70.5 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.447 -0.342 . . . . 0.0 110.763 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.413 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -62.99 -27.66 69.56 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 121.253 0.549 . . . . 0.0 109.851 178.794 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.569 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.8 t60 -80.0 -58.71 3.03 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.282 -0.872 . . . . 0.0 111.057 179.398 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.7 ttt -59.05 -29.35 67.23 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.526 -0.306 . . . . 0.0 111.291 -179.343 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 19.5 m -51.8 -23.01 4.12 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.03 0.443 . . . . 0.0 109.835 178.805 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.464 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.1 p-80 -135.6 -3.85 2.32 Favored 'General case' 0 CA--C 1.533 0.316 0 CA-C-N 115.834 -0.621 . . . . 0.0 111.467 179.784 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.676 ' SG ' HD21 ' A' ' 7' ' ' LEU . 1.7 m -114.84 115.57 27.19 Favored 'General case' 0 C--N 1.339 0.128 0 CA-C-O 120.847 0.356 . . . . 0.0 110.792 179.934 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -169.95 37.03 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.115 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 1.013 0 CA-C-O 118.262 -0.875 . . . . 1.0 110.88 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.351 0 CA-C-O 121.327 0.584 . . . . 0.0 111.13 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.701 ' H ' HG13 ' A' ' 16' ' ' VAL . 5.7 p -55.43 -22.68 12.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 CA-C-N 115.148 -0.933 . . . . 0.0 111.671 -179.763 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.6 m -70.15 -36.91 75.05 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 120.989 0.423 . . . . 0.0 110.504 179.593 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.08 20.13 19.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.027 179.577 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 44.1 t -50.3 138.28 16.96 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.268 -0.424 . . . . 0.0 111.101 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -85.13 -31.13 23.46 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.012 -0.54 . . . . 0.0 111.574 -179.632 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.712 HD21 ' SG ' ' A' ' 23' ' ' CYS . 0.2 OUTLIER -100.88 -178.81 3.87 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.829 0.347 . . . . 0.0 111.108 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.4 m -45.88 168.21 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.466 -179.633 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -57.28 109.08 0.61 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 50.8 m -77.37 143.74 38.48 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.94 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.64 -169.32 0.14 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.075 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -151.91 35.0 0.54 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.246 -0.434 . . . . 0.0 111.117 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -162.42 30.16 0.11 Allowed 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.148 -0.478 . . . . 0.0 111.208 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.09 31.3 13.53 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.129 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -79.93 75.38 6.66 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.49 179.765 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.701 HG13 ' H ' ' A' ' 2' ' ' VAL . 41.8 t -58.62 -44.27 89.22 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 115.922 -0.581 . . . . 0.0 111.461 -179.636 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.427 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.39 -43.31 75.06 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.518 -0.31 . . . . 0.0 110.774 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.651 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.96 -26.95 68.52 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.208 0.528 . . . . 0.0 109.812 178.869 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.575 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -79.38 -57.89 3.48 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.296 -0.865 . . . . 0.0 111.24 179.381 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.0 ttt -59.94 -27.83 67.12 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.549 -0.296 . . . . 0.0 111.476 -179.268 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.651 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -49.84 -26.32 3.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 121.324 0.583 . . . . 0.0 109.72 178.748 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.441 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.41 -6.26 2.94 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.253 -0.885 . . . . 0.0 111.712 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.712 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.1 m -111.84 41.93 1.84 Allowed 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.971 0.415 . . . . 0.0 110.751 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -97.51 38.05 1.31 Allowed 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.059 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.5 ptmt . . . . . 0 C--O 1.248 1.014 0 CA-C-O 118.263 -0.875 . . . . 1.0 110.923 179.982 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 121.328 0.585 . . . . 0.0 111.149 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.705 ' H ' HG13 ' A' ' 16' ' ' VAL . 5.4 p -55.22 -22.92 12.42 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 CA-C-N 115.244 -0.889 . . . . 0.0 111.622 -179.717 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.1 -36.87 75.17 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 120.937 0.398 . . . . 0.0 110.45 179.561 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.99 20.02 19.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.996 -0.547 . . . . 0.0 111.026 179.608 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 44.7 t -50.58 138.77 17.2 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 116.332 -0.395 . . . . 0.0 111.083 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.12 -30.79 22.26 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.979 -0.555 . . . . 0.0 111.576 -179.632 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.713 HD21 ' SG ' ' A' ' 23' ' ' CYS . 0.2 OUTLIER -101.17 -178.63 3.8 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 120.823 0.344 . . . . 0.0 111.092 -179.909 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 40.9 t -46.57 169.66 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 116.239 -0.437 . . . . 0.0 111.484 -179.684 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 16.0 ttmt -56.48 116.28 3.0 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.135 -0.484 . . . . 0.0 111.027 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 53.9 m -87.74 159.92 18.28 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.896 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.64 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 58.91 -175.69 0.09 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.083 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.35 30.45 1.56 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.189 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.89 38.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.202 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 65.35 32.08 10.01 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.297 -0.411 . . . . 0.0 111.189 179.914 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.64 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -79.84 77.95 6.46 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.499 179.753 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.705 HG13 ' H ' ' A' ' 2' ' ' VAL . 39.7 t -59.13 -43.95 90.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.326 0 CA-C-N 115.917 -0.583 . . . . 0.0 111.389 -179.568 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.429 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.76 -43.28 76.54 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.456 -0.338 . . . . 0.0 110.792 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.64 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.95 -26.9 68.5 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 121.271 0.558 . . . . 0.0 109.774 178.883 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.573 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -79.67 -57.8 3.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.33 -0.85 . . . . 0.0 111.22 179.5 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.3 ttm -60.01 -28.0 67.35 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.646 -0.252 . . . . 0.0 111.47 -179.257 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.64 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -49.72 -26.29 3.67 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 121.32 0.581 . . . . 0.0 109.785 178.697 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.443 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.47 -6.35 2.92 Favored 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.18 -0.918 . . . . 0.0 111.67 -179.882 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.713 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.1 m -111.81 59.54 0.62 Allowed 'General case' 0 C--O 1.231 0.106 0 CA-C-O 120.956 0.408 . . . . 0.0 110.752 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -107.28 37.2 2.45 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.105 -0.498 . . . . 0.0 111.08 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.054 0 CA-C-O 118.221 -0.895 . . . . 1.0 110.886 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 121.271 0.557 . . . . 0.0 111.167 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.709 ' H ' HG13 ' A' ' 16' ' ' VAL . 5.3 p -55.11 -23.38 12.98 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.599 0 CA-C-N 115.236 -0.893 . . . . 0.0 111.645 -179.781 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.89 -34.72 71.85 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.34 179.642 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.16 21.4 16.39 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.966 -0.561 . . . . 0.0 111.053 179.562 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.1 t -50.38 128.88 20.8 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.18 -35.56 79.21 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.928 -0.578 . . . . 0.0 111.507 -179.706 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.758 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.5 pp -104.37 179.53 4.25 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-O 120.923 0.392 . . . . 0.0 111.102 -179.826 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.593 ' O ' HD12 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -52.44 -176.36 0.0 OUTLIER 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 116.067 -0.515 . . . . 0.0 111.476 -179.701 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -54.31 127.76 28.55 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.088 -0.505 . . . . 0.0 111.108 179.898 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.758 ' SG ' HD11 ' A' ' 7' ' ' LEU . 1.3 m -95.12 -63.55 1.15 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.893 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -95.51 136.45 35.87 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.09 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.69 30.43 2.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.088 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -162.78 30.35 0.1 Allowed 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.118 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.55 30.43 12.82 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.116 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -83.97 72.62 10.43 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.51 179.77 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.709 HG13 ' H ' ' A' ' 2' ' ' VAL . 39.1 t -59.35 -44.45 92.47 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.359 0 CA-C-N 115.975 -0.557 . . . . 0.0 111.403 -179.664 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.412 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.32 -43.62 71.33 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.474 -0.33 . . . . 0.0 110.809 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.743 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.52 -29.83 71.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 121.21 0.528 . . . . 0.0 109.758 178.839 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.578 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.57 -57.63 3.75 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.273 -0.876 . . . . 0.0 111.254 179.287 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -59.97 -27.37 66.76 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.587 -0.279 . . . . 0.0 111.338 -179.389 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.743 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.3 -26.29 4.66 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 121.336 0.588 . . . . 0.0 109.657 178.613 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -132.85 -6.33 3.15 Favored 'General case' 0 N--CA 1.453 -0.314 0 CA-C-N 115.263 -0.881 . . . . 0.0 111.564 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.578 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.3 m -112.83 46.21 1.24 Allowed 'General case' 0 C--O 1.231 0.105 0 CA-C-O 120.86 0.362 . . . . 0.0 110.766 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -96.16 41.16 1.11 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.133 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.073 0 CA-C-O 118.199 -0.905 . . . . 1.0 110.878 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.372 0 CA-C-O 121.271 0.558 . . . . 0.0 111.132 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.693 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.5 p -57.76 -22.05 17.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 CA-C-N 115.286 -0.87 . . . . 0.0 111.651 -179.859 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -70.25 -37.68 74.98 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.788 179.813 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.25 17.72 23.52 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.298 179.854 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.476 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.4 t -60.2 140.04 57.21 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 120.903 0.382 . . . . 0.0 110.934 179.918 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.61 -33.29 18.91 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.81 179.7 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.476 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.12 95.91 6.3 Favored 'General case' 0 N--CA 1.453 -0.312 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.794 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 t -46.46 163.06 0.04 OUTLIER 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.441 -179.788 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 16.7 mttp 62.68 92.28 0.06 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.989 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.479 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.4 m -138.28 12.6 2.81 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.292 -0.413 . . . . 0.0 111.477 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.479 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 174.09 -39.91 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.157 0 CA-C-O 120.85 0.357 . . . . 0.0 111.066 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.71 28.22 17.38 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.011 -179.915 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.24 27.45 0.25 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.315 -0.402 . . . . 0.0 111.204 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.05 30.83 18.0 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.405 -0.362 . . . . 0.0 111.262 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.617 ' OD1' ' HB2' ' A' ' 18' ' ' ALA . 1.1 t-20 -89.58 79.45 6.85 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.582 179.729 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.693 HG13 ' H ' ' A' ' 2' ' ' VAL . 29.5 t -63.67 -43.16 98.0 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.372 0 CA-C-N 115.967 -0.56 . . . . 0.0 111.435 -179.65 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.405 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.53 -43.01 79.43 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 120.762 0.315 . . . . 0.0 110.756 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.729 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.27 -28.15 69.52 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.208 0.528 . . . . 0.0 109.775 178.803 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.581 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.6 t60 -76.88 -58.34 3.33 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.277 -0.874 . . . . 0.0 111.186 179.381 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.4 ttm -59.64 -28.08 66.92 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.665 -0.243 . . . . 0.0 111.415 -179.253 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.729 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.25 -25.8 4.06 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-O 121.322 0.582 . . . . 0.0 109.767 178.671 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.8 -5.48 2.82 Favored 'General case' 0 CA--C 1.533 0.307 0 CA-C-N 115.291 -0.868 . . . . 0.0 111.749 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.581 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -112.38 114.89 27.86 Favored 'General case' 0 C--O 1.231 0.085 0 CA-C-O 120.814 0.34 . . . . 0.0 110.832 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -163.62 36.62 0.09 Allowed 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.099 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.059 0 CA-C-O 118.205 -0.902 . . . . 1.0 110.869 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 121.193 0.521 . . . . 0.0 111.146 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.671 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.5 p -57.81 -21.7 17.04 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.589 0 CA-C-N 115.339 -0.846 . . . . 0.0 111.617 -179.836 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 m -70.52 -37.65 74.13 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.341 -0.391 . . . . 0.0 110.7 179.854 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.52 17.84 23.2 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.279 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.475 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.5 t -60.08 140.26 56.97 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 120.917 0.389 . . . . 0.0 110.887 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -88.14 -33.31 18.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.758 179.633 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.507 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -103.87 95.71 6.2 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.82 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.2 m -46.41 163.04 0.04 OUTLIER 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.187 -0.461 . . . . 0.0 111.459 -179.789 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 62.78 92.25 0.06 Allowed 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.014 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.488 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.6 m -138.49 12.83 2.76 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.256 -0.429 . . . . 0.0 111.497 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.488 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 173.66 -40.29 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 120.829 0.347 . . . . 0.0 111.074 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.73 28.38 17.47 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.141 -0.481 . . . . 0.0 111.09 -179.887 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.36 27.46 0.24 Allowed 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.235 -0.438 . . . . 0.0 111.21 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.02 30.99 18.09 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.328 -0.396 . . . . 0.0 111.21 179.926 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.415 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -89.74 78.9 6.84 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.526 179.708 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.671 HG13 ' H ' ' A' ' 2' ' ' VAL . 38.1 t -63.01 -43.4 99.05 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.387 0 CA-C-N 115.978 -0.555 . . . . 0.0 111.369 -179.641 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.404 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.5 -42.83 79.0 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.49 -0.323 . . . . 0.0 110.694 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.739 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.3 -28.37 69.67 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-O 121.238 0.542 . . . . 0.0 109.695 178.796 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.582 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -76.7 -58.29 3.37 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.397 -0.82 . . . . 0.0 111.168 179.45 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.9 ttt -59.82 -27.7 66.84 Favored 'General case' 0 C--N 1.329 -0.319 0 C-N-CA 121.026 -0.269 . . . . 0.0 111.383 -179.284 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.739 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.21 -26.05 4.27 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 121.308 0.575 . . . . 0.0 109.685 178.677 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.37 -6.15 2.96 Favored 'General case' 0 CA--C 1.533 0.317 0 CA-C-N 115.302 -0.863 . . . . 0.0 111.645 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.582 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.12 41.8 1.9 Allowed 'General case' 0 C--O 1.231 0.121 0 CA-C-O 120.88 0.371 . . . . 0.0 110.782 179.923 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -95.29 43.41 1.09 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.139 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 4.0 ptmt . . . . . 0 C--O 1.249 1.027 0 CA-C-O 118.223 -0.894 . . . . 1.0 110.854 -179.982 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.397 0 CA-C-O 121.324 0.583 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.842 HG12 HG22 ' A' ' 16' ' ' VAL . 5.4 p -54.08 -24.49 11.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.647 -179.911 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.91 -30.94 64.3 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.475 179.744 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.12 15.18 24.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.083 -0.508 . . . . 0.0 111.281 179.827 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.414 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 52.9 t -55.72 142.81 32.95 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-O 120.87 0.367 . . . . 0.0 110.81 179.85 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.7 -26.95 14.99 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.686 -179.583 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.64 HD12 ' N ' ' A' ' 8' ' ' SER . 0.7 OUTLIER -91.69 173.51 7.84 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.834 0.349 . . . . 0.0 111.23 -179.775 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.64 ' N ' HD12 ' A' ' 7' ' ' LEU . 1.6 m -51.97 -176.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.53 -179.595 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.2 mttp -47.97 138.3 9.15 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.053 -0.521 . . . . 0.0 111.1 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.8 m -118.37 -40.22 2.95 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.094 -0.503 . . . . 0.0 111.037 -179.823 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -137.31 129.67 29.66 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.214 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.13 29.32 3.56 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.098 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.56 28.81 0.19 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.193 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.63 30.8 12.5 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.192 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -82.19 72.05 9.25 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 121.042 0.449 . . . . 0.0 110.562 179.705 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.842 HG22 HG12 ' A' ' 2' ' ' VAL . 41.5 t -60.15 -44.42 95.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.326 0 CA-C-N 115.871 -0.604 . . . . 0.0 111.405 -179.62 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.411 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.15 -43.55 70.68 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 120.795 0.331 . . . . 0.0 110.863 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.74 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.52 -30.02 71.2 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.199 0.523 . . . . 0.0 109.739 178.801 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.573 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.62 -57.56 3.78 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.287 -0.87 . . . . 0.0 111.253 179.402 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.1 ttt -60.08 -27.13 66.73 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.561 -0.29 . . . . 0.0 111.431 -179.392 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.74 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.23 -26.42 4.68 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.32 0.581 . . . . 0.0 109.612 178.619 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.67 -6.72 3.22 Favored 'General case' 0 CA--C 1.532 0.271 0 CA-C-N 115.228 -0.896 . . . . 0.0 111.564 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.573 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.8 m -112.37 45.17 1.32 Allowed 'General case' 0 C--O 1.231 0.102 0 CA-C-O 120.907 0.384 . . . . 0.0 110.806 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -96.8 40.06 1.15 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.063 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 1.023 0 CA-C-O 118.207 -0.901 . . . . 1.0 110.929 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.412 0 CA-C-O 121.236 0.541 . . . . 0.0 111.115 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.671 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.4 p -57.5 -22.04 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.546 -179.77 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 m -70.6 -37.13 73.84 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.72 179.857 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.54 17.66 23.49 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.323 179.854 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.473 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.3 t -59.97 139.94 57.07 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 120.849 0.357 . . . . 0.0 110.939 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.35 -33.37 19.19 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.85 179.649 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.453 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.05 96.29 6.56 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.807 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.57 163.2 0.04 OUTLIER 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.483 -179.81 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 62.36 92.03 0.06 Allowed 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.947 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.482 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.3 m -137.66 12.06 2.94 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.271 -0.422 . . . . 0.0 111.428 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.482 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 173.93 -40.23 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.18 0 CA-C-O 120.864 0.364 . . . . 0.0 111.128 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.8 28.16 17.25 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.012 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.56 26.97 0.28 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.233 -0.439 . . . . 0.0 111.261 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.11 30.86 17.89 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.308 -0.405 . . . . 0.0 111.275 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.4 t-20 -89.44 77.43 7.32 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.583 179.777 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.671 HG13 ' H ' ' A' ' 2' ' ' VAL . 39.0 t -61.77 -43.74 97.71 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.337 0 CA-C-N 115.999 -0.546 . . . . 0.0 111.384 -179.685 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.404 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.46 -42.94 79.04 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.496 -0.32 . . . . 0.0 110.681 179.944 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.742 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.09 -28.35 69.72 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-O 121.265 0.555 . . . . 0.0 109.77 178.841 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.584 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.6 t60 -76.75 -58.4 3.31 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.389 -0.823 . . . . 0.0 111.24 179.341 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.74 -27.73 66.75 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 120.643 0.259 . . . . 0.0 111.366 -179.226 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.742 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.22 -26.07 4.3 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.265 0.555 . . . . 0.0 109.698 178.657 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.41 -6.13 2.95 Favored 'General case' 0 CA--C 1.533 0.307 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.674 -179.91 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.584 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.14 59.28 0.63 Allowed 'General case' 0 C--O 1.232 0.137 0 CA-C-O 120.872 0.367 . . . . 0.0 110.793 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -126.5 67.56 1.23 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.054 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.043 0 CA-C-O 118.287 -0.863 . . . . 1.0 110.932 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.394 0 CA-C-O 121.371 0.605 . . . . 0.0 111.135 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.779 ' CG1' HG22 ' A' ' 16' ' ' VAL . 5.2 p -55.61 -23.37 14.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 CA-C-N 115.182 -0.917 . . . . 0.0 111.604 -179.802 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.58 -33.46 66.76 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 120.988 0.423 . . . . 0.0 110.403 179.575 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.44 21.9 15.21 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.98 179.612 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.4 t -48.47 131.29 17.19 Favored 'General case' 0 C--O 1.231 0.107 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.015 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -71.79 -33.27 68.44 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.079 -0.509 . . . . 0.0 111.517 -179.589 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.766 HD11 ' SG ' ' A' ' 10' ' ' CYS . 3.3 pp -102.05 -177.27 3.36 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.798 0.332 . . . . 0.0 111.135 -179.789 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.583 ' O ' HD12 ' A' ' 7' ' ' LEU . 23.4 t -53.75 -170.81 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.519 -179.522 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 27.3 mttp -52.39 152.98 3.16 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.065 -0.516 . . . . 0.0 111.146 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.766 ' SG ' HD11 ' A' ' 7' ' ' LEU . 2.1 m -135.61 134.58 39.45 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.889 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.543 ' O ' ' HB3' ' A' ' 12' ' ' ALA . . . 75.5 -56.67 0.6 Allowed 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.284 -0.416 . . . . 0.0 111.395 179.926 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 11' ' ' ALA . . . 76.58 31.15 0.59 Allowed 'General case' 0 C--N 1.333 -0.142 0 CA-C-O 120.887 0.375 . . . . 0.0 110.906 -179.769 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -160.49 29.47 0.16 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.004 -0.544 . . . . 0.0 110.897 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.75 31.01 18.57 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.083 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -94.66 77.86 3.75 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.548 179.818 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.779 HG22 ' CG1' ' A' ' 2' ' ' VAL . 40.0 t -59.45 -43.95 91.68 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.008 -0.542 . . . . 0.0 111.254 -179.761 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.422 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.94 -43.01 77.04 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-O 120.75 0.31 . . . . 0.0 110.723 179.931 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.755 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.02 -30.19 71.41 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.203 0.525 . . . . 0.0 109.744 178.851 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.557 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -74.96 -58.46 3.27 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.361 -0.836 . . . . 0.0 111.159 179.334 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.0 -28.14 67.46 Favored 'General case' 0 C--N 1.329 -0.293 0 C-N-CA 121.009 -0.276 . . . . 0.0 111.393 -179.246 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.755 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -50.54 -25.72 4.41 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.311 0.577 . . . . 0.0 109.693 178.714 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.66 -5.18 2.87 Favored 'General case' 0 CA--C 1.533 0.29 0 CA-C-N 115.305 -0.861 . . . . 0.0 111.787 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.557 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.0 m -112.98 114.01 26.31 Favored 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.807 0.337 . . . . 0.0 110.89 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -163.32 36.62 0.09 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.7 pttt . . . . . 0 C--O 1.25 1.081 0 CA-C-O 118.226 -0.892 . . . . 1.0 110.922 -179.957 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.368 0 CA-C-O 121.389 0.614 . . . . 0.0 111.163 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.727 HG12 HG22 ' A' ' 16' ' ' VAL . 6.1 p -52.54 -24.66 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 CA-C-N 115.096 -0.956 . . . . 0.0 111.759 -179.785 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.99 -33.5 70.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.98 0.419 . . . . 0.0 110.463 179.456 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.78 18.71 20.49 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.909 -0.587 . . . . 0.0 111.087 179.655 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 42.4 t -52.44 136.58 31.41 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.979 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.49 -32.86 54.53 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.933 -0.576 . . . . 0.0 111.486 -179.683 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.753 HD21 ' SG ' ' A' ' 23' ' ' CYS . 0.5 OUTLIER -103.58 -179.34 3.92 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 120.816 0.341 . . . . 0.0 111.176 -179.79 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -54.59 -171.11 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.365 -179.631 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -52.85 142.4 19.22 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.121 -0.49 . . . . 0.0 111.056 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 5.8 m -120.36 23.03 11.1 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.145 -179.822 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 179.35 -169.02 0.1 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 120.865 0.364 . . . . 0.0 111.026 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -143.1 28.05 1.56 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.167 179.905 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -169.86 32.88 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.252 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.36 36.83 11.29 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 120.844 0.354 . . . . 0.0 111.27 179.851 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -79.78 77.38 6.41 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.015 0.435 . . . . 0.0 110.424 179.692 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.727 HG22 HG12 ' A' ' 2' ' ' VAL . 32.0 t -61.59 -43.88 97.72 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.383 0 CA-C-N 115.888 -0.597 . . . . 0.0 111.439 -179.569 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.411 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.22 -43.29 74.37 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.466 -0.334 . . . . 0.0 110.936 -179.891 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.629 ' O ' HG22 ' A' ' 21' ' ' THR . . . -65.42 -27.02 68.24 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-O 121.21 0.528 . . . . 0.0 109.789 178.905 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.581 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -80.26 -56.93 3.86 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.307 -0.861 . . . . 0.0 111.317 179.514 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' MET . . . . . 0.412 ' HG2' ' HB2' ' A' ' 24' ' ' ALA . 6.1 ttm -60.14 -27.16 66.85 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.678 -0.237 . . . . 0.0 111.417 -179.34 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.629 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -49.9 -26.54 4.21 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.458 0.647 . . . . 0.0 109.727 178.642 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.44 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.92 -6.76 3.11 Favored 'General case' 0 CA--C 1.532 0.282 0 CA-C-N 115.087 -0.96 . . . . 0.0 111.541 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.753 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.3 m -112.23 41.87 1.9 Allowed 'General case' 0 C--O 1.233 0.185 0 CA-C-O 120.856 0.36 . . . . 0.0 110.714 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.412 ' HB2' ' HG2' ' A' ' 20' ' ' MET . . . -102.72 37.26 1.97 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.092 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.2 ptmm? . . . . . 0 C--O 1.249 1.048 0 CA-C-O 118.302 -0.856 . . . . 1.0 110.904 -179.967 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.383 0 CA-C-O 121.292 0.568 . . . . 0.0 111.171 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.776 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -53.6 -24.79 10.09 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.569 0 CA-C-N 115.18 -0.918 . . . . 0.0 111.616 -179.838 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m -72.28 -31.18 65.52 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.515 179.601 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.8 15.99 23.13 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.986 -0.552 . . . . 0.0 111.264 179.713 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.4 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 49.1 t -54.64 141.33 32.27 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.87 0.367 . . . . 0.0 110.844 179.865 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.68 -27.7 16.39 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.625 -179.488 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.634 HD12 ' N ' ' A' ' 8' ' ' SER . 0.7 OUTLIER -93.04 175.64 6.71 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 120.852 0.358 . . . . 0.0 111.125 -179.609 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.634 ' N ' HD12 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -53.69 -171.38 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.074 -0.512 . . . . 0.0 111.568 -179.596 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 7.3 mttp -50.86 140.81 14.43 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.064 -0.516 . . . . 0.0 111.082 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.7 m -121.87 -42.2 2.41 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.01 -179.815 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -135.03 129.81 34.68 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.175 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.11 29.18 3.62 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.092 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.89 29.04 0.18 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.113 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.53 30.56 12.82 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.213 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -81.96 72.36 9.01 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.499 179.769 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.776 HG22 HG12 ' A' ' 2' ' ' VAL . 38.9 t -60.02 -44.43 94.77 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.368 0 CA-C-N 115.935 -0.575 . . . . 0.0 111.429 -179.613 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.412 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.14 -43.6 70.66 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.452 -0.34 . . . . 0.0 110.869 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.736 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.6 -29.88 71.06 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.296 0.57 . . . . 0.0 109.824 178.858 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.572 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -76.76 -57.54 3.79 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.263 -0.88 . . . . 0.0 111.177 179.366 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -60.08 -27.12 66.73 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.59 -0.277 . . . . 0.0 111.404 -179.373 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.736 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.19 -26.52 4.69 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.246 0.546 . . . . 0.0 109.607 178.622 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.63 -6.68 3.24 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.201 -0.909 . . . . 0.0 111.617 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.572 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 3.0 m -112.41 60.22 0.63 Allowed 'General case' 0 C--O 1.231 0.119 0 CA-C-O 120.864 0.364 . . . . 0.0 110.81 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -99.45 35.67 1.91 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.066 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.068 0 CA-C-O 118.184 -0.913 . . . . 1.0 110.942 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.381 0 CA-C-O 121.307 0.575 . . . . 0.0 111.113 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.684 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.4 p -57.44 -22.09 16.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 CA-C-N 115.253 -0.885 . . . . 0.0 111.603 -179.82 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -70.39 -37.38 74.5 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.702 179.848 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.25 17.5 23.89 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.305 179.905 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.474 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 41.9 t -60.09 139.91 57.19 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-O 120.869 0.366 . . . . 0.0 110.965 179.921 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.23 -33.35 19.34 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.772 179.712 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.439 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.14 96.38 6.61 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.852 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 m -46.48 164.45 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.494 -179.797 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 61.01 91.82 0.05 Allowed 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.936 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.476 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.3 m -137.26 11.79 3.03 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.49 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.476 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 174.4 -39.65 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 120.891 0.377 . . . . 0.0 111.096 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.43 28.18 17.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.093 -0.503 . . . . 0.0 111.113 -179.874 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.02 27.35 0.26 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.253 -0.43 . . . . 0.0 111.219 179.932 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.87 30.97 18.35 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.358 -0.383 . . . . 0.0 111.235 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.424 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -89.36 78.21 7.24 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.543 179.756 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.684 HG13 ' H ' ' A' ' 2' ' ' VAL . 38.5 t -62.84 -43.52 98.91 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.375 0 CA-C-N 115.963 -0.562 . . . . 0.0 111.319 -179.59 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.402 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.46 -42.95 79.05 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 120.748 0.308 . . . . 0.0 110.713 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.742 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.29 -28.24 69.59 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-O 121.141 0.496 . . . . 0.0 109.688 178.856 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.582 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -76.76 -58.32 3.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.343 -0.844 . . . . 0.0 111.246 179.387 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.2 ttm -59.84 -27.69 66.86 Favored 'General case' 0 C--N 1.329 -0.308 0 C-N-CA 121.02 -0.272 . . . . 0.0 111.372 -179.296 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.742 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.28 -26.02 4.34 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-O 121.315 0.578 . . . . 0.0 109.686 178.651 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.45 -6.05 2.93 Favored 'General case' 0 CA--C 1.532 0.279 0 CA-C-N 115.297 -0.865 . . . . 0.0 111.706 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.582 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.21 59.44 0.63 Allowed 'General case' 0 N--CA 1.455 -0.175 0 CA-C-O 120.937 0.399 . . . . 0.0 110.816 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -122.38 65.55 0.94 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.131 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.8 pttt . . . . . 0 C--O 1.249 1.033 0 CA-C-O 118.247 -0.883 . . . . 1.0 110.871 -179.922 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.347 0 CA-C-O 121.33 0.586 . . . . 0.0 111.104 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.754 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -53.47 -24.81 9.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 CA-C-N 115.165 -0.925 . . . . 0.0 111.646 -179.869 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.6 m -71.96 -31.52 66.39 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.485 179.642 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.43 15.88 23.54 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.993 -0.549 . . . . 0.0 111.265 179.775 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.405 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 48.8 t -54.96 141.58 33.22 Favored 'General case' 0 C--N 1.333 -0.137 0 CA-C-O 120.858 0.361 . . . . 0.0 110.843 179.888 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.95 -27.95 16.07 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.573 -179.558 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.57 HD12 ' N ' ' A' ' 8' ' ' SER . 0.7 OUTLIER -93.19 173.85 7.52 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 120.854 0.359 . . . . 0.0 111.177 -179.686 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 8' ' ' SER . . . . . 0.57 ' N ' HD12 ' A' ' 7' ' ' LEU . 1.1 m -52.03 -175.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.077 -0.51 . . . . 0.0 111.632 -179.613 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 39.5 mtpt -49.02 137.56 12.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.115 -0.493 . . . . 0.0 111.097 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.8 m -116.82 -39.18 3.31 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.111 -179.84 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -138.23 130.56 28.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.16 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.12 29.56 3.46 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.025 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.13 28.96 0.21 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.138 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.42 30.62 13.05 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.221 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -81.38 72.01 8.4 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.498 179.705 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.754 HG22 HG12 ' A' ' 2' ' ' VAL . 38.1 t -60.8 -44.4 97.44 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.377 0 CA-C-N 115.885 -0.598 . . . . 0.0 111.458 -179.604 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.412 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.2 -43.62 70.91 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 120.782 0.325 . . . . 0.0 110.859 -179.908 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.738 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.83 -29.99 71.13 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.2 0.524 . . . . 0.0 109.773 178.878 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.568 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.56 -57.41 3.88 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.22 -0.9 . . . . 0.0 111.223 179.42 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -60.15 -27.35 67.01 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.541 -0.299 . . . . 0.0 111.415 -179.31 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.738 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.35 -26.15 4.6 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 121.309 0.576 . . . . 0.0 109.655 178.704 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.444 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -133.21 -5.76 3.02 Favored 'General case' 0 CA--C 1.533 0.293 0 CA-C-N 115.236 -0.893 . . . . 0.0 111.705 -179.916 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.568 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -112.51 113.31 25.42 Favored 'General case' 0 N--CA 1.457 -0.107 0 CA-C-O 120.86 0.362 . . . . 0.0 110.94 -179.902 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.5 37.26 0.16 Allowed 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.094 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.045 0 CA-C-O 118.262 -0.875 . . . . 1.0 110.917 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.406 0 CA-C-O 121.255 0.55 . . . . 0.0 111.167 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' VAL . . . . . 0.693 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.5 p -57.53 -21.9 16.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 CA-C-N 115.3 -0.864 . . . . 0.0 111.595 -179.822 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m -70.65 -37.08 73.7 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.866 0.365 . . . . 0.0 110.764 179.779 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.59 17.68 23.43 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.258 179.847 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.475 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.5 t -59.99 139.6 57.32 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-O 120.887 0.375 . . . . 0.0 110.981 179.866 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.34 -33.7 20.49 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.757 179.758 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.41 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.31 95.73 6.15 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.837 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 15.2 m -46.84 163.73 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.442 -179.719 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 11.0 mmpt? 62.09 89.54 0.08 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.914 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' CYS . . . . . 0.426 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.3 m -134.47 8.96 3.67 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.523 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.695 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 177.35 -39.37 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.924 0.392 . . . . 0.0 111.103 179.915 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.55 28.46 17.72 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.082 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.5 26.95 0.29 Allowed 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.244 -0.434 . . . . 0.0 111.231 -179.931 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.54 30.82 18.89 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 116.305 -0.407 . . . . 0.0 111.265 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.695 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -89.95 78.98 6.67 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.509 179.783 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.693 HG13 ' H ' ' A' ' 2' ' ' VAL . 37.4 t -63.2 -43.44 98.79 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.353 0 CA-C-N 116.04 -0.527 . . . . 0.0 111.359 -179.622 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.405 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.22 -43.01 78.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.449 -0.342 . . . . 0.0 110.81 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.71 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.14 -28.09 69.53 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 121.308 0.575 . . . . 0.0 109.779 178.819 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' HIS . . . . . 0.583 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -77.39 -58.2 3.41 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.292 -0.867 . . . . 0.0 111.268 179.43 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -59.68 -28.02 66.91 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.578 -0.283 . . . . 0.0 111.399 -179.211 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.71 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.1 -25.99 4.03 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 121.337 0.589 . . . . 0.0 109.781 178.697 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.65 -5.62 2.87 Favored 'General case' 0 CA--C 1.532 0.264 0 CA-C-N 115.16 -0.927 . . . . 0.0 111.726 -179.865 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.583 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -112.25 114.94 28.0 Favored 'General case' 0 C--O 1.232 0.149 0 CA-C-O 120.839 0.352 . . . . 0.0 110.854 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -161.3 36.99 0.14 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.033 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.072 0 CA-C-O 118.233 -0.889 . . . . 1.0 110.89 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.327 0 CA-C-O 121.284 0.564 . . . . 0.0 111.182 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.965 HG12 HG22 ' A' ' 16' ' ' VAL . 5.3 p -55.51 -23.74 14.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.565 -179.764 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -70.65 -33.76 71.32 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 120.976 0.417 . . . . 0.0 110.376 179.5 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -113.21 21.79 14.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.946 179.534 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 36.9 t -49.02 133.68 18.04 Favored 'General case' 0 C--O 1.232 0.149 0 CA-C-N 116.266 -0.424 . . . . 0.0 111.028 179.9 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -76.91 -31.91 57.02 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.572 -179.632 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.709 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -100.86 -177.6 3.52 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.832 0.349 . . . . 0.0 111.108 -179.84 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . 0.586 ' O ' HD12 ' A' ' 7' ' ' LEU . 2.5 m -47.55 173.55 0.01 OUTLIER 'General case' 0 C--N 1.333 -0.152 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.603 -179.622 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.6 tttt -53.57 137.57 36.39 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.126 -0.488 . . . . 0.0 111.076 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.709 ' SG ' HD11 ' A' ' 7' ' ' LEU . 11.1 m -115.7 157.65 23.95 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.94 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.78 160.21 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.046 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -117.92 30.16 7.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.124 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.84 36.79 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.201 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.86 32.13 13.55 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.288 -0.415 . . . . 0.0 111.173 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.436 ' OD1' ' HB2' ' A' ' 18' ' ' ALA . 6.4 t-20 -79.95 80.42 6.35 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.543 179.845 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.965 HG22 HG12 ' A' ' 2' ' ' VAL . 45.9 t -57.58 -43.71 83.8 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.022 -0.536 . . . . 0.0 111.401 -179.779 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.428 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.21 -43.01 78.13 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.432 -0.349 . . . . 0.0 110.727 179.838 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.752 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.56 -30.1 71.26 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 121.244 0.545 . . . . 0.0 109.85 178.724 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.552 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.5 -58.01 3.54 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.292 -0.867 . . . . 0.0 111.182 179.309 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -60.15 -28.17 67.69 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.625 -0.261 . . . . 0.0 111.393 -179.278 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.752 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.37 -25.85 4.3 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-O 121.269 0.556 . . . . 0.0 109.707 178.641 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.75 -5.19 2.84 Favored 'General case' 0 CA--C 1.532 0.263 0 CA-C-N 115.27 -0.877 . . . . 0.0 111.73 -179.861 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.552 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -113.01 113.73 25.88 Favored 'General case' 0 C--O 1.23 0.065 0 CA-C-O 120.805 0.335 . . . . 0.0 110.929 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.17 36.64 0.17 Allowed 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.138 -0.483 . . . . 0.0 111.116 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 0.993 0 CA-C-O 118.268 -0.872 . . . . 1.0 110.856 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.323 0 CA-C-O 121.217 0.532 . . . . 0.0 111.183 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.952 HG12 HG22 ' A' ' 16' ' ' VAL . 5.4 p -55.6 -24.06 15.56 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.565 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.589 -179.724 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.3 m -70.43 -33.46 71.35 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.321 179.487 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -113.6 21.55 14.96 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.937 179.626 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.0 t -48.74 134.42 16.23 Favored 'General case' 0 C--N 1.333 -0.129 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.005 179.9 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.29 -31.29 43.25 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.465 -179.605 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.694 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -100.42 -177.17 3.42 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 120.805 0.336 . . . . 0.0 111.055 -179.788 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . 0.578 ' O ' HD12 ' A' ' 7' ' ' LEU . 5.6 m -47.24 172.99 0.01 OUTLIER 'General case' 0 C--N 1.333 -0.148 0 CA-C-N 116.147 -0.478 . . . . 0.0 111.625 -179.578 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 8.2 mmtp -53.54 139.35 31.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.997 -179.887 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.694 ' SG ' HD11 ' A' ' 7' ' ' LEU . 16.9 m -119.38 125.46 49.06 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.918 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 63.46 131.77 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.043 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.79 35.02 1.76 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.103 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -153.04 26.28 0.54 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.279 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.85 31.43 18.29 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.414 -0.357 . . . . 0.0 111.113 179.904 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -80.04 76.71 6.76 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.553 179.809 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.952 HG22 HG12 ' A' ' 2' ' ' VAL . 44.4 t -58.52 -44.32 88.93 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.375 -179.703 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.426 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.96 -42.97 77.03 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.467 -0.333 . . . . 0.0 110.754 179.906 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.757 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.54 -30.17 71.33 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 121.252 0.549 . . . . 0.0 109.72 178.818 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.552 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.18 -58.29 3.37 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.335 -0.848 . . . . 0.0 111.086 179.381 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -60.04 -28.29 67.65 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.632 -0.258 . . . . 0.0 111.39 -179.218 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.757 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -50.44 -25.79 4.34 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-O 121.255 0.55 . . . . 0.0 109.66 178.729 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.445 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.76 -5.34 2.83 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.315 -0.857 . . . . 0.0 111.795 -179.824 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.583 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.2 m -112.93 113.72 25.9 Favored 'General case' 0 C--O 1.231 0.123 0 CA-C-O 120.908 0.385 . . . . 0.0 110.932 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -166.2 36.69 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.149 -0.478 . . . . 0.0 111.076 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.0 pttt . . . . . 0 C--O 1.249 1.077 0 CA-C-O 118.242 -0.885 . . . . 1.0 110.933 179.967 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.343 0 CA-C-O 121.31 0.576 . . . . 0.0 111.162 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.917 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -55.19 -23.62 13.61 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.552 0 CA-C-N 115.255 -0.884 . . . . 0.0 111.603 -179.789 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.57 -34.09 71.82 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.016 0.436 . . . . 0.0 110.327 179.498 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.58 21.66 15.39 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.928 179.616 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.5 t -49.31 132.74 20.07 Favored 'General case' 0 C--N 1.332 -0.158 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.982 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -73.72 -32.88 64.1 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.02 -0.536 . . . . 0.0 111.536 -179.66 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.726 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -101.47 -178.29 3.69 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.853 0.359 . . . . 0.0 111.116 -179.795 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . 0.599 ' O ' HD12 ' A' ' 7' ' ' LEU . 2.1 m -48.05 174.12 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.576 -179.63 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -53.99 133.28 43.4 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.066 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.726 ' SG ' HD11 ' A' ' 7' ' ' LEU . 6.4 m -108.04 159.41 16.59 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.952 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.511 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 59.62 -176.0 0.1 Allowed 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.241 -0.436 . . . . 0.0 111.07 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -140.12 30.31 2.0 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.128 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.99 37.34 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.146 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.85 31.76 13.79 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.121 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.511 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -79.98 79.45 6.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.502 179.869 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.917 HG22 HG12 ' A' ' 2' ' ' VAL . 44.8 t -58.3 -43.99 87.28 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.346 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.336 -179.783 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.423 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.17 -43.04 77.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.831 0.348 . . . . 0.0 110.715 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.746 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.69 -29.81 70.99 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.291 0.567 . . . . 0.0 109.792 178.785 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.561 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -75.74 -58.15 3.46 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.34 -0.845 . . . . 0.0 111.152 179.341 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.3 ttt -60.04 -27.78 67.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.626 -0.261 . . . . 0.0 111.392 -179.292 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.746 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.32 -26.18 4.57 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-O 121.3 0.572 . . . . 0.0 109.612 178.648 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.22 -6.0 3.02 Favored 'General case' 0 CA--C 1.534 0.346 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.616 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.561 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.5 m -112.91 41.85 1.99 Allowed 'General case' 0 C--O 1.232 0.157 0 CA-C-O 120.913 0.387 . . . . 0.0 110.755 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -103.15 36.62 2.19 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.122 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.4 mmtm . . . . . 0 C--O 1.249 1.064 0 CA-C-O 118.256 -0.878 . . . . 1.0 110.857 -179.958 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 121.26 0.553 . . . . 0.0 111.203 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.879 HG12 HG22 ' A' ' 16' ' ' VAL . 5.1 p -54.98 -23.8 13.32 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.562 0 CA-C-N 115.305 -0.862 . . . . 0.0 111.562 -179.751 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.52 -34.44 72.31 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.295 -0.412 . . . . 0.0 110.311 179.556 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.86 21.59 15.83 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.961 179.584 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.2 t -49.77 132.2 22.04 Favored 'General case' 0 C--O 1.232 0.14 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.061 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -71.92 -33.29 68.15 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.046 -0.525 . . . . 0.0 111.529 -179.558 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.741 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -101.96 -178.55 3.74 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 120.853 0.358 . . . . 0.0 111.128 -179.847 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . 0.6 ' O ' HD12 ' A' ' 7' ' ' LEU . 8.4 t -48.47 174.89 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.086 -0.506 . . . . 0.0 111.511 -179.65 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 56.0 mttt -54.38 131.5 42.28 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.979 -179.91 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.741 ' SG ' HD11 ' A' ' 7' ' ' LEU . 4.8 m -104.71 159.27 15.91 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.905 -179.88 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.403 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 59.74 -169.01 0.15 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.994 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -146.23 31.04 1.02 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.181 -0.463 . . . . 0.0 111.117 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.17 36.5 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.148 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.33 31.5 15.25 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.113 179.904 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.448 ' HB3' ' HB3' ' A' ' 18' ' ' ALA . 0.6 OUTLIER -80.01 79.69 6.52 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.576 179.761 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.879 HG22 HG12 ' A' ' 2' ' ' VAL . 45.0 t -58.2 -43.91 86.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 115.918 -0.583 . . . . 0.0 111.266 -179.641 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.422 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.0 -43.06 77.3 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-O 120.839 0.352 . . . . 0.0 110.825 179.876 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.75 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.76 -30.0 71.14 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-O 121.284 0.564 . . . . 0.0 109.747 178.784 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.56 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -75.7 -58.01 3.54 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.199 179.298 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -60.02 -27.99 67.36 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.595 -0.275 . . . . 0.0 111.411 -179.248 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.75 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.55 -25.75 4.46 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 121.282 0.563 . . . . 0.0 109.672 178.755 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.68 -5.25 2.86 Favored 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.722 -179.91 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.56 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.1 m -113.04 113.84 26.03 Favored 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.873 0.368 . . . . 0.0 110.879 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -161.75 36.61 0.13 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.107 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.044 0 CA-C-O 118.248 -0.882 . . . . 1.0 110.922 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.364 0 CA-C-O 121.3 0.571 . . . . 0.0 111.183 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.915 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -55.14 -23.72 13.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 CA-C-N 115.258 -0.883 . . . . 0.0 111.562 -179.786 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.51 -33.98 71.8 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 121.021 0.439 . . . . 0.0 110.357 179.483 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.73 21.61 15.38 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.974 179.572 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.3 t -49.33 132.7 20.16 Favored 'General case' 0 C--N 1.333 -0.134 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.048 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -73.59 -32.84 64.32 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.058 -0.519 . . . . 0.0 111.492 -179.6 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.723 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -101.58 -178.26 3.67 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.782 0.325 . . . . 0.0 111.121 -179.766 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . 0.597 ' O ' HD12 ' A' ' 7' ' ' LEU . 1.7 t -48.08 174.11 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.136 -0.484 . . . . 0.0 111.549 -179.598 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 27.3 mttp -54.15 132.84 43.84 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.103 -0.499 . . . . 0.0 111.096 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.723 ' SG ' HD11 ' A' ' 7' ' ' LEU . 6.2 m -107.36 159.94 16.0 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.877 -179.905 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.524 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 59.58 -176.01 0.1 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.994 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -139.82 30.2 2.07 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.131 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -176.17 37.53 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.26 -0.427 . . . . 0.0 111.192 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.9 31.8 13.67 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.113 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.524 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 1.1 m-20 -79.89 79.28 6.43 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.575 179.783 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.915 HG22 HG12 ' A' ' 2' ' ' VAL . 45.3 t -58.32 -43.8 86.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 115.985 -0.552 . . . . 0.0 111.356 -179.724 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.424 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.27 -42.99 78.34 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.471 -0.331 . . . . 0.0 110.73 179.904 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.753 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.77 -29.94 71.1 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.269 0.557 . . . . 0.0 109.788 178.799 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.559 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.6 -58.04 3.52 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.301 -0.863 . . . . 0.0 111.174 179.29 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -60.07 -27.97 67.41 Favored 'General case' 0 CA--C 1.516 -0.328 0 C-N-CA 120.961 -0.295 . . . . 0.0 111.424 -179.28 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.753 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.54 -25.8 4.5 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 121.221 0.534 . . . . 0.0 109.663 178.727 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.61 -5.31 2.89 Favored 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.293 -0.867 . . . . 0.0 111.745 -179.882 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.559 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.0 m -113.01 113.77 25.94 Favored 'General case' 0 C--N 1.339 0.116 0 CA-C-O 120.867 0.365 . . . . 0.0 110.902 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -166.74 40.01 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.083 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.094 0 CA-C-O 118.333 -0.841 . . . . 1.0 110.851 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.338 0 CA-C-O 121.3 0.571 . . . . 0.0 111.152 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.654 HG12 HG22 ' A' ' 16' ' ' VAL . 4.4 p -56.96 -23.25 17.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 CA-C-N 115.256 -0.884 . . . . 0.0 111.52 -179.735 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.5 t -71.26 -35.14 71.28 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.623 179.844 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.33 16.94 24.14 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.045 -0.525 . . . . 0.0 111.234 179.874 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.461 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.0 t -59.34 148.25 33.06 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-O 120.96 0.41 . . . . 0.0 110.939 179.895 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -108.89 -29.15 8.76 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.999 179.826 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.584 HD21 ' SG ' ' A' ' 23' ' ' CYS . 2.2 pp -103.91 110.23 22.29 Favored 'General case' 0 N--CA 1.453 -0.32 0 CA-C-N 116.324 -0.398 . . . . 0.0 111.086 -179.858 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.66 177.53 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.32 -179.864 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.53 82.23 0.19 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.07 -0.514 . . . . 0.0 111.175 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.42 ' HB3' ' HB2' ' A' ' 19' ' ' HIS . 95.7 m -153.23 75.71 1.08 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.725 179.702 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 63.44 125.45 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.076 -179.856 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.27 35.02 1.67 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.164 -179.889 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -142.91 27.45 1.63 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.326 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.17 30.34 19.28 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.159 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -80.68 82.38 6.7 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.677 179.734 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.654 HG22 HG12 ' A' ' 2' ' ' VAL . 41.5 t -58.79 -43.36 87.87 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-N 116.059 -0.519 . . . . 0.0 111.194 -179.711 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.421 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.98 -42.85 80.96 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.467 -0.333 . . . . 0.0 110.64 179.876 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.725 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.29 -28.39 69.69 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.243 0.545 . . . . 0.0 109.746 178.864 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.584 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.8 t60 -77.27 -57.83 3.61 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.44 -0.8 . . . . 0.0 111.056 179.36 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.13 -27.33 66.97 Favored 'General case' 0 CA--C 1.517 -0.312 0 CA-C-N 116.569 -0.287 . . . . 0.0 111.303 -179.421 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.725 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.12 -26.53 4.58 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 121.391 0.615 . . . . 0.0 109.665 178.613 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.452 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -132.78 -6.3 3.18 Favored 'General case' 0 N--CA 1.454 -0.267 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.636 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.584 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.5 m -112.52 41.88 1.94 Allowed 'General case' 0 C--O 1.231 0.116 0 CA-C-O 120.872 0.368 . . . . 0.0 110.731 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -97.11 38.68 1.22 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.134 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 7.3 pttm . . . . . 0 C--O 1.249 1.038 0 CA-C-O 118.276 -0.869 . . . . 1.0 110.888 -179.965 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.4 0 CA-C-O 121.291 0.567 . . . . 0.0 111.153 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.768 HG12 HG22 ' A' ' 16' ' ' VAL . 4.8 p -58.57 -25.04 27.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.572 0 CA-C-N 115.273 -0.876 . . . . 0.0 111.496 -179.83 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.0 m -71.95 -32.24 67.1 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.622 179.855 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -109.01 16.32 22.69 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.109 -0.496 . . . . 0.0 111.293 179.738 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.458 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.0 t -57.97 143.43 43.12 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-O 120.88 0.371 . . . . 0.0 110.944 179.796 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.58 -30.28 13.38 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.068 -0.514 . . . . 0.0 111.009 179.855 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.676 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.5 pp -103.02 103.84 13.97 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.291 -0.413 . . . . 0.0 110.973 -179.929 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -47.13 166.61 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.356 -179.843 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 63.4 101.58 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.076 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 13.9 m -157.78 -56.66 0.08 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.826 179.888 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.762 ' HB1' ' H ' ' A' ' 15' ' ' ASN . . . -123.29 122.21 37.76 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.029 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.62 28.21 3.92 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.152 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -176.6 37.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.301 -0.409 . . . . 0.0 111.094 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 65.19 30.09 11.55 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.157 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.762 ' H ' ' HB1' ' A' ' 11' ' ' ALA . 9.4 t30 -83.4 73.55 10.15 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.577 179.733 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.768 HG22 HG12 ' A' ' 2' ' ' VAL . 40.6 t -58.5 -43.84 87.77 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.383 0 CA-C-N 115.987 -0.551 . . . . 0.0 111.333 -179.682 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.03 -43.85 70.5 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.447 -0.342 . . . . 0.0 110.763 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.413 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -62.99 -27.66 69.56 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 121.253 0.549 . . . . 0.0 109.851 178.794 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.569 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.8 t60 -80.0 -58.71 3.03 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.282 -0.872 . . . . 0.0 111.057 179.398 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.7 ttt -59.05 -29.35 67.23 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.526 -0.306 . . . . 0.0 111.291 -179.343 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 19.5 m -51.8 -23.01 4.12 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.03 0.443 . . . . 0.0 109.835 178.805 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.464 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.1 p-80 -135.6 -3.85 2.32 Favored 'General case' 0 CA--C 1.533 0.316 0 CA-C-N 115.834 -0.621 . . . . 0.0 111.467 179.784 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.676 ' SG ' HD21 ' A' ' 7' ' ' LEU . 1.7 m -114.84 115.57 27.19 Favored 'General case' 0 C--N 1.339 0.128 0 CA-C-O 120.847 0.356 . . . . 0.0 110.792 179.934 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -169.95 37.03 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.115 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 1.013 0 CA-C-O 118.262 -0.875 . . . . 1.0 110.88 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.351 0 CA-C-O 121.327 0.584 . . . . 0.0 111.13 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.701 ' H ' HG13 ' A' ' 16' ' ' VAL . 5.7 p -55.43 -22.68 12.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 CA-C-N 115.148 -0.933 . . . . 0.0 111.671 -179.763 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.6 m -70.15 -36.91 75.05 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 120.989 0.423 . . . . 0.0 110.504 179.593 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.08 20.13 19.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.027 179.577 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 44.1 t -50.3 138.28 16.96 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.268 -0.424 . . . . 0.0 111.101 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -85.13 -31.13 23.46 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.012 -0.54 . . . . 0.0 111.574 -179.632 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.712 HD21 ' SG ' ' A' ' 23' ' ' CYS . 0.2 OUTLIER -100.88 -178.81 3.87 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.829 0.347 . . . . 0.0 111.108 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.4 m -45.88 168.21 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.466 -179.633 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -57.28 109.08 0.61 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 50.8 m -77.37 143.74 38.48 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.94 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.64 -169.32 0.14 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.075 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -151.91 35.0 0.54 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.246 -0.434 . . . . 0.0 111.117 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -162.42 30.16 0.11 Allowed 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.148 -0.478 . . . . 0.0 111.208 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.09 31.3 13.53 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.129 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -79.93 75.38 6.66 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.49 179.765 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.701 HG13 ' H ' ' A' ' 2' ' ' VAL . 41.8 t -58.62 -44.27 89.22 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 115.922 -0.581 . . . . 0.0 111.461 -179.636 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.427 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.39 -43.31 75.06 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.518 -0.31 . . . . 0.0 110.774 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.651 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.96 -26.95 68.52 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.208 0.528 . . . . 0.0 109.812 178.869 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.575 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -79.38 -57.89 3.48 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.296 -0.865 . . . . 0.0 111.24 179.381 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.0 ttt -59.94 -27.83 67.12 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.549 -0.296 . . . . 0.0 111.476 -179.268 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.651 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -49.84 -26.32 3.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 121.324 0.583 . . . . 0.0 109.72 178.748 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.441 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.41 -6.26 2.94 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.253 -0.885 . . . . 0.0 111.712 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.712 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.1 m -111.84 41.93 1.84 Allowed 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.971 0.415 . . . . 0.0 110.751 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -97.51 38.05 1.31 Allowed 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.059 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.5 ptmt . . . . . 0 C--O 1.248 1.014 0 CA-C-O 118.263 -0.875 . . . . 1.0 110.923 179.982 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 121.328 0.585 . . . . 0.0 111.149 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.705 ' H ' HG13 ' A' ' 16' ' ' VAL . 5.4 p -55.22 -22.92 12.42 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 CA-C-N 115.244 -0.889 . . . . 0.0 111.622 -179.717 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.1 -36.87 75.17 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 120.937 0.398 . . . . 0.0 110.45 179.561 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.99 20.02 19.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.996 -0.547 . . . . 0.0 111.026 179.608 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 44.7 t -50.58 138.77 17.2 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 116.332 -0.395 . . . . 0.0 111.083 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.12 -30.79 22.26 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.979 -0.555 . . . . 0.0 111.576 -179.632 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.713 HD21 ' SG ' ' A' ' 23' ' ' CYS . 0.2 OUTLIER -101.17 -178.63 3.8 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 120.823 0.344 . . . . 0.0 111.092 -179.909 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 40.9 t -46.57 169.66 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 116.239 -0.437 . . . . 0.0 111.484 -179.684 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 16.0 ttmt -56.48 116.28 3.0 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.135 -0.484 . . . . 0.0 111.027 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 53.9 m -87.74 159.92 18.28 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.896 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.64 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 58.91 -175.69 0.09 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.083 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.35 30.45 1.56 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.189 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.89 38.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.202 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 65.35 32.08 10.01 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.297 -0.411 . . . . 0.0 111.189 179.914 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.64 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -79.84 77.95 6.46 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.499 179.753 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.705 HG13 ' H ' ' A' ' 2' ' ' VAL . 39.7 t -59.13 -43.95 90.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.326 0 CA-C-N 115.917 -0.583 . . . . 0.0 111.389 -179.568 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.429 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.76 -43.28 76.54 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.456 -0.338 . . . . 0.0 110.792 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.64 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.95 -26.9 68.5 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 121.271 0.558 . . . . 0.0 109.774 178.883 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.573 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -79.67 -57.8 3.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.33 -0.85 . . . . 0.0 111.22 179.5 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.3 ttm -60.01 -28.0 67.35 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.646 -0.252 . . . . 0.0 111.47 -179.257 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.64 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -49.72 -26.29 3.67 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 121.32 0.581 . . . . 0.0 109.785 178.697 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.443 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.47 -6.35 2.92 Favored 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.18 -0.918 . . . . 0.0 111.67 -179.882 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.713 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.1 m -111.81 59.54 0.62 Allowed 'General case' 0 C--O 1.231 0.106 0 CA-C-O 120.956 0.408 . . . . 0.0 110.752 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -107.28 37.2 2.45 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.105 -0.498 . . . . 0.0 111.08 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.054 0 CA-C-O 118.221 -0.895 . . . . 1.0 110.886 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 121.271 0.557 . . . . 0.0 111.167 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.709 ' H ' HG13 ' A' ' 16' ' ' VAL . 5.3 p -55.11 -23.38 12.98 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.599 0 CA-C-N 115.236 -0.893 . . . . 0.0 111.645 -179.781 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.89 -34.72 71.85 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.34 179.642 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.16 21.4 16.39 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.966 -0.561 . . . . 0.0 111.053 179.562 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.1 t -50.38 128.88 20.8 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.18 -35.56 79.21 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.928 -0.578 . . . . 0.0 111.507 -179.706 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.758 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.5 pp -104.37 179.53 4.25 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-O 120.923 0.392 . . . . 0.0 111.102 -179.826 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . 0.593 ' O ' HD12 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -52.44 -176.36 0.0 OUTLIER 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 116.067 -0.515 . . . . 0.0 111.476 -179.701 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -54.31 127.76 28.55 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.088 -0.505 . . . . 0.0 111.108 179.898 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.758 ' SG ' HD11 ' A' ' 7' ' ' LEU . 1.3 m -95.12 -63.55 1.15 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.893 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -95.51 136.45 35.87 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.09 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.69 30.43 2.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.088 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -162.78 30.35 0.1 Allowed 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.118 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.55 30.43 12.82 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.116 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -83.97 72.62 10.43 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.51 179.77 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.709 HG13 ' H ' ' A' ' 2' ' ' VAL . 39.1 t -59.35 -44.45 92.47 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.359 0 CA-C-N 115.975 -0.557 . . . . 0.0 111.403 -179.664 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.412 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.32 -43.62 71.33 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.474 -0.33 . . . . 0.0 110.809 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.743 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.52 -29.83 71.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 121.21 0.528 . . . . 0.0 109.758 178.839 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.578 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.57 -57.63 3.75 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.273 -0.876 . . . . 0.0 111.254 179.287 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -59.97 -27.37 66.76 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.587 -0.279 . . . . 0.0 111.338 -179.389 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.743 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.3 -26.29 4.66 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 121.336 0.588 . . . . 0.0 109.657 178.613 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -132.85 -6.33 3.15 Favored 'General case' 0 N--CA 1.453 -0.314 0 CA-C-N 115.263 -0.881 . . . . 0.0 111.564 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.578 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.3 m -112.83 46.21 1.24 Allowed 'General case' 0 C--O 1.231 0.105 0 CA-C-O 120.86 0.362 . . . . 0.0 110.766 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -96.16 41.16 1.11 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.133 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.073 0 CA-C-O 118.199 -0.905 . . . . 1.0 110.878 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.372 0 CA-C-O 121.271 0.558 . . . . 0.0 111.132 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.693 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.5 p -57.76 -22.05 17.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 CA-C-N 115.286 -0.87 . . . . 0.0 111.651 -179.859 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -70.25 -37.68 74.98 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.788 179.813 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.25 17.72 23.52 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.298 179.854 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.476 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.4 t -60.2 140.04 57.21 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 120.903 0.382 . . . . 0.0 110.934 179.918 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.61 -33.29 18.91 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.81 179.7 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.476 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.12 95.91 6.3 Favored 'General case' 0 N--CA 1.453 -0.312 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.794 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 t -46.46 163.06 0.04 OUTLIER 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.441 -179.788 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 16.7 mttp 62.68 92.28 0.06 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.989 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.479 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.4 m -138.28 12.6 2.81 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.292 -0.413 . . . . 0.0 111.477 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.479 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 174.09 -39.91 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.157 0 CA-C-O 120.85 0.357 . . . . 0.0 111.066 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.71 28.22 17.38 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.011 -179.915 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.24 27.45 0.25 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.315 -0.402 . . . . 0.0 111.204 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.05 30.83 18.0 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.405 -0.362 . . . . 0.0 111.262 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.617 ' OD1' ' HB2' ' A' ' 18' ' ' ALA . 1.1 t-20 -89.58 79.45 6.85 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.582 179.729 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.693 HG13 ' H ' ' A' ' 2' ' ' VAL . 29.5 t -63.67 -43.16 98.0 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.372 0 CA-C-N 115.967 -0.56 . . . . 0.0 111.435 -179.65 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.405 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.53 -43.01 79.43 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 120.762 0.315 . . . . 0.0 110.756 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.729 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.27 -28.15 69.52 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.208 0.528 . . . . 0.0 109.775 178.803 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.581 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.6 t60 -76.88 -58.34 3.33 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.277 -0.874 . . . . 0.0 111.186 179.381 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.4 ttm -59.64 -28.08 66.92 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.665 -0.243 . . . . 0.0 111.415 -179.253 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.729 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.25 -25.8 4.06 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-O 121.322 0.582 . . . . 0.0 109.767 178.671 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.8 -5.48 2.82 Favored 'General case' 0 CA--C 1.533 0.307 0 CA-C-N 115.291 -0.868 . . . . 0.0 111.749 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.581 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -112.38 114.89 27.86 Favored 'General case' 0 C--O 1.231 0.085 0 CA-C-O 120.814 0.34 . . . . 0.0 110.832 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -163.62 36.62 0.09 Allowed 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.099 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.059 0 CA-C-O 118.205 -0.902 . . . . 1.0 110.869 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 121.193 0.521 . . . . 0.0 111.146 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.671 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.5 p -57.81 -21.7 17.04 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.589 0 CA-C-N 115.339 -0.846 . . . . 0.0 111.617 -179.836 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 m -70.52 -37.65 74.13 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.341 -0.391 . . . . 0.0 110.7 179.854 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.52 17.84 23.2 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.279 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.475 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.5 t -60.08 140.26 56.97 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 120.917 0.389 . . . . 0.0 110.887 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -88.14 -33.31 18.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.758 179.633 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.507 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -103.87 95.71 6.2 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.82 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.2 m -46.41 163.04 0.04 OUTLIER 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.187 -0.461 . . . . 0.0 111.459 -179.789 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 62.78 92.25 0.06 Allowed 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.014 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.488 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.6 m -138.49 12.83 2.76 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.256 -0.429 . . . . 0.0 111.497 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.488 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 173.66 -40.29 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 120.829 0.347 . . . . 0.0 111.074 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.73 28.38 17.47 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.141 -0.481 . . . . 0.0 111.09 -179.887 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.36 27.46 0.24 Allowed 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.235 -0.438 . . . . 0.0 111.21 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.02 30.99 18.09 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.328 -0.396 . . . . 0.0 111.21 179.926 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.415 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -89.74 78.9 6.84 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.526 179.708 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.671 HG13 ' H ' ' A' ' 2' ' ' VAL . 38.1 t -63.01 -43.4 99.05 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.387 0 CA-C-N 115.978 -0.555 . . . . 0.0 111.369 -179.641 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.404 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.5 -42.83 79.0 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.49 -0.323 . . . . 0.0 110.694 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.739 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.3 -28.37 69.67 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-O 121.238 0.542 . . . . 0.0 109.695 178.796 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.582 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -76.7 -58.29 3.37 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.397 -0.82 . . . . 0.0 111.168 179.45 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.9 ttt -59.82 -27.7 66.84 Favored 'General case' 0 C--N 1.329 -0.319 0 C-N-CA 121.026 -0.269 . . . . 0.0 111.383 -179.284 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.739 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.21 -26.05 4.27 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 121.308 0.575 . . . . 0.0 109.685 178.677 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.37 -6.15 2.96 Favored 'General case' 0 CA--C 1.533 0.317 0 CA-C-N 115.302 -0.863 . . . . 0.0 111.645 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.582 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.12 41.8 1.9 Allowed 'General case' 0 C--O 1.231 0.121 0 CA-C-O 120.88 0.371 . . . . 0.0 110.782 179.923 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -95.29 43.41 1.09 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.139 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 4.0 ptmt . . . . . 0 C--O 1.249 1.027 0 CA-C-O 118.223 -0.894 . . . . 1.0 110.854 -179.982 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.397 0 CA-C-O 121.324 0.583 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.842 HG12 HG22 ' A' ' 16' ' ' VAL . 5.4 p -54.08 -24.49 11.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.647 -179.911 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.91 -30.94 64.3 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.475 179.744 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.12 15.18 24.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.083 -0.508 . . . . 0.0 111.281 179.827 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.414 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 52.9 t -55.72 142.81 32.95 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-O 120.87 0.367 . . . . 0.0 110.81 179.85 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.7 -26.95 14.99 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.686 -179.583 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.64 HD12 ' N ' ' A' ' 8' ' ' SER . 0.7 OUTLIER -91.69 173.51 7.84 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.834 0.349 . . . . 0.0 111.23 -179.775 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . 0.64 ' N ' HD12 ' A' ' 7' ' ' LEU . 1.6 m -51.97 -176.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.53 -179.595 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.2 mttp -47.97 138.3 9.15 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.053 -0.521 . . . . 0.0 111.1 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.8 m -118.37 -40.22 2.95 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.094 -0.503 . . . . 0.0 111.037 -179.823 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -137.31 129.67 29.66 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.214 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.13 29.32 3.56 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.098 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.56 28.81 0.19 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.193 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.63 30.8 12.5 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.192 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -82.19 72.05 9.25 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 121.042 0.449 . . . . 0.0 110.562 179.705 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.842 HG22 HG12 ' A' ' 2' ' ' VAL . 41.5 t -60.15 -44.42 95.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.326 0 CA-C-N 115.871 -0.604 . . . . 0.0 111.405 -179.62 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.411 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.15 -43.55 70.68 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 120.795 0.331 . . . . 0.0 110.863 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.74 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.52 -30.02 71.2 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.199 0.523 . . . . 0.0 109.739 178.801 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.573 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.62 -57.56 3.78 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.287 -0.87 . . . . 0.0 111.253 179.402 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.1 ttt -60.08 -27.13 66.73 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.561 -0.29 . . . . 0.0 111.431 -179.392 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.74 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.23 -26.42 4.68 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.32 0.581 . . . . 0.0 109.612 178.619 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.67 -6.72 3.22 Favored 'General case' 0 CA--C 1.532 0.271 0 CA-C-N 115.228 -0.896 . . . . 0.0 111.564 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.573 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.8 m -112.37 45.17 1.32 Allowed 'General case' 0 C--O 1.231 0.102 0 CA-C-O 120.907 0.384 . . . . 0.0 110.806 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -96.8 40.06 1.15 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.063 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 1.023 0 CA-C-O 118.207 -0.901 . . . . 1.0 110.929 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.412 0 CA-C-O 121.236 0.541 . . . . 0.0 111.115 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.671 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.4 p -57.5 -22.04 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.546 -179.77 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 m -70.6 -37.13 73.84 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.72 179.857 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.54 17.66 23.49 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.323 179.854 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.473 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.3 t -59.97 139.94 57.07 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 120.849 0.357 . . . . 0.0 110.939 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.35 -33.37 19.19 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.85 179.649 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.453 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.05 96.29 6.56 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.807 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.57 163.2 0.04 OUTLIER 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.483 -179.81 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 62.36 92.03 0.06 Allowed 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.947 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.482 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.3 m -137.66 12.06 2.94 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.271 -0.422 . . . . 0.0 111.428 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.482 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 173.93 -40.23 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.18 0 CA-C-O 120.864 0.364 . . . . 0.0 111.128 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.8 28.16 17.25 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.012 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.56 26.97 0.28 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.233 -0.439 . . . . 0.0 111.261 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.11 30.86 17.89 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.308 -0.405 . . . . 0.0 111.275 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.4 t-20 -89.44 77.43 7.32 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.583 179.777 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.671 HG13 ' H ' ' A' ' 2' ' ' VAL . 39.0 t -61.77 -43.74 97.71 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.337 0 CA-C-N 115.999 -0.546 . . . . 0.0 111.384 -179.685 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.404 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.46 -42.94 79.04 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.496 -0.32 . . . . 0.0 110.681 179.944 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.742 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.09 -28.35 69.72 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-O 121.265 0.555 . . . . 0.0 109.77 178.841 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.584 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.6 t60 -76.75 -58.4 3.31 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.389 -0.823 . . . . 0.0 111.24 179.341 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.74 -27.73 66.75 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 120.643 0.259 . . . . 0.0 111.366 -179.226 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.742 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.22 -26.07 4.3 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.265 0.555 . . . . 0.0 109.698 178.657 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.41 -6.13 2.95 Favored 'General case' 0 CA--C 1.533 0.307 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.674 -179.91 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.584 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.14 59.28 0.63 Allowed 'General case' 0 C--O 1.232 0.137 0 CA-C-O 120.872 0.367 . . . . 0.0 110.793 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -126.5 67.56 1.23 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.054 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.043 0 CA-C-O 118.287 -0.863 . . . . 1.0 110.932 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.394 0 CA-C-O 121.371 0.605 . . . . 0.0 111.135 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.779 ' CG1' HG22 ' A' ' 16' ' ' VAL . 5.2 p -55.61 -23.37 14.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 CA-C-N 115.182 -0.917 . . . . 0.0 111.604 -179.802 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.58 -33.46 66.76 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 120.988 0.423 . . . . 0.0 110.403 179.575 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.44 21.9 15.21 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.98 179.612 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.4 t -48.47 131.29 17.19 Favored 'General case' 0 C--O 1.231 0.107 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.015 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -71.79 -33.27 68.44 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.079 -0.509 . . . . 0.0 111.517 -179.589 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.766 HD11 ' SG ' ' A' ' 10' ' ' CYS . 3.3 pp -102.05 -177.27 3.36 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.798 0.332 . . . . 0.0 111.135 -179.789 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . 0.583 ' O ' HD12 ' A' ' 7' ' ' LEU . 23.4 t -53.75 -170.81 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.519 -179.522 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 27.3 mttp -52.39 152.98 3.16 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.065 -0.516 . . . . 0.0 111.146 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.766 ' SG ' HD11 ' A' ' 7' ' ' LEU . 2.1 m -135.61 134.58 39.45 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.889 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.543 ' O ' ' HB3' ' A' ' 12' ' ' ALA . . . 75.5 -56.67 0.6 Allowed 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.284 -0.416 . . . . 0.0 111.395 179.926 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 11' ' ' ALA . . . 76.58 31.15 0.59 Allowed 'General case' 0 C--N 1.333 -0.142 0 CA-C-O 120.887 0.375 . . . . 0.0 110.906 -179.769 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -160.49 29.47 0.16 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.004 -0.544 . . . . 0.0 110.897 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.75 31.01 18.57 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.083 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -94.66 77.86 3.75 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.548 179.818 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.779 HG22 ' CG1' ' A' ' 2' ' ' VAL . 40.0 t -59.45 -43.95 91.68 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.008 -0.542 . . . . 0.0 111.254 -179.761 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.422 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.94 -43.01 77.04 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-O 120.75 0.31 . . . . 0.0 110.723 179.931 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.755 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.02 -30.19 71.41 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.203 0.525 . . . . 0.0 109.744 178.851 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.557 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -74.96 -58.46 3.27 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.361 -0.836 . . . . 0.0 111.159 179.334 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.0 -28.14 67.46 Favored 'General case' 0 C--N 1.329 -0.293 0 C-N-CA 121.009 -0.276 . . . . 0.0 111.393 -179.246 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.755 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -50.54 -25.72 4.41 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.311 0.577 . . . . 0.0 109.693 178.714 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.66 -5.18 2.87 Favored 'General case' 0 CA--C 1.533 0.29 0 CA-C-N 115.305 -0.861 . . . . 0.0 111.787 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.557 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.0 m -112.98 114.01 26.31 Favored 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.807 0.337 . . . . 0.0 110.89 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -163.32 36.62 0.09 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.7 pttt . . . . . 0 C--O 1.25 1.081 0 CA-C-O 118.226 -0.892 . . . . 1.0 110.922 -179.957 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.368 0 CA-C-O 121.389 0.614 . . . . 0.0 111.163 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.727 HG12 HG22 ' A' ' 16' ' ' VAL . 6.1 p -52.54 -24.66 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 CA-C-N 115.096 -0.956 . . . . 0.0 111.759 -179.785 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.99 -33.5 70.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.98 0.419 . . . . 0.0 110.463 179.456 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.78 18.71 20.49 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.909 -0.587 . . . . 0.0 111.087 179.655 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 42.4 t -52.44 136.58 31.41 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.979 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.49 -32.86 54.53 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.933 -0.576 . . . . 0.0 111.486 -179.683 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.753 HD21 ' SG ' ' A' ' 23' ' ' CYS . 0.5 OUTLIER -103.58 -179.34 3.92 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 120.816 0.341 . . . . 0.0 111.176 -179.79 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -54.59 -171.11 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.365 -179.631 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -52.85 142.4 19.22 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.121 -0.49 . . . . 0.0 111.056 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 5.8 m -120.36 23.03 11.1 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.145 -179.822 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 179.35 -169.02 0.1 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 120.865 0.364 . . . . 0.0 111.026 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -143.1 28.05 1.56 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.167 179.905 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -169.86 32.88 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.252 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.36 36.83 11.29 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 120.844 0.354 . . . . 0.0 111.27 179.851 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -79.78 77.38 6.41 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.015 0.435 . . . . 0.0 110.424 179.692 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.727 HG22 HG12 ' A' ' 2' ' ' VAL . 32.0 t -61.59 -43.88 97.72 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.383 0 CA-C-N 115.888 -0.597 . . . . 0.0 111.439 -179.569 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.411 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.22 -43.29 74.37 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.466 -0.334 . . . . 0.0 110.936 -179.891 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.629 ' O ' HG22 ' A' ' 21' ' ' THR . . . -65.42 -27.02 68.24 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-O 121.21 0.528 . . . . 0.0 109.789 178.905 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.581 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -80.26 -56.93 3.86 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.307 -0.861 . . . . 0.0 111.317 179.514 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . 0.412 ' HG2' ' HB2' ' A' ' 24' ' ' ALA . 6.1 ttm -60.14 -27.16 66.85 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.678 -0.237 . . . . 0.0 111.417 -179.34 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.629 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -49.9 -26.54 4.21 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.458 0.647 . . . . 0.0 109.727 178.642 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.44 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.92 -6.76 3.11 Favored 'General case' 0 CA--C 1.532 0.282 0 CA-C-N 115.087 -0.96 . . . . 0.0 111.541 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.753 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.3 m -112.23 41.87 1.9 Allowed 'General case' 0 C--O 1.233 0.185 0 CA-C-O 120.856 0.36 . . . . 0.0 110.714 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.412 ' HB2' ' HG2' ' A' ' 20' ' ' MET . . . -102.72 37.26 1.97 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.092 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.2 ptmm? . . . . . 0 C--O 1.249 1.048 0 CA-C-O 118.302 -0.856 . . . . 1.0 110.904 -179.967 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.383 0 CA-C-O 121.292 0.568 . . . . 0.0 111.171 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.776 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -53.6 -24.79 10.09 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.569 0 CA-C-N 115.18 -0.918 . . . . 0.0 111.616 -179.838 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m -72.28 -31.18 65.52 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.515 179.601 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.8 15.99 23.13 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.986 -0.552 . . . . 0.0 111.264 179.713 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.4 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 49.1 t -54.64 141.33 32.27 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.87 0.367 . . . . 0.0 110.844 179.865 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.68 -27.7 16.39 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.625 -179.488 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.634 HD12 ' N ' ' A' ' 8' ' ' SER . 0.7 OUTLIER -93.04 175.64 6.71 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 120.852 0.358 . . . . 0.0 111.125 -179.609 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . 0.634 ' N ' HD12 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -53.69 -171.38 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.074 -0.512 . . . . 0.0 111.568 -179.596 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 7.3 mttp -50.86 140.81 14.43 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.064 -0.516 . . . . 0.0 111.082 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.7 m -121.87 -42.2 2.41 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.01 -179.815 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -135.03 129.81 34.68 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.175 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.11 29.18 3.62 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.092 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.89 29.04 0.18 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.113 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.53 30.56 12.82 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.213 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -81.96 72.36 9.01 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.499 179.769 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.776 HG22 HG12 ' A' ' 2' ' ' VAL . 38.9 t -60.02 -44.43 94.77 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.368 0 CA-C-N 115.935 -0.575 . . . . 0.0 111.429 -179.613 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.412 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.14 -43.6 70.66 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.452 -0.34 . . . . 0.0 110.869 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.736 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.6 -29.88 71.06 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.296 0.57 . . . . 0.0 109.824 178.858 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.572 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -76.76 -57.54 3.79 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.263 -0.88 . . . . 0.0 111.177 179.366 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -60.08 -27.12 66.73 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.59 -0.277 . . . . 0.0 111.404 -179.373 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.736 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.19 -26.52 4.69 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.246 0.546 . . . . 0.0 109.607 178.622 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.63 -6.68 3.24 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.201 -0.909 . . . . 0.0 111.617 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.572 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 3.0 m -112.41 60.22 0.63 Allowed 'General case' 0 C--O 1.231 0.119 0 CA-C-O 120.864 0.364 . . . . 0.0 110.81 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -99.45 35.67 1.91 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.066 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.068 0 CA-C-O 118.184 -0.913 . . . . 1.0 110.942 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.381 0 CA-C-O 121.307 0.575 . . . . 0.0 111.113 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.684 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.4 p -57.44 -22.09 16.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 CA-C-N 115.253 -0.885 . . . . 0.0 111.603 -179.82 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -70.39 -37.38 74.5 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.702 179.848 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.25 17.5 23.89 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.305 179.905 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.474 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 41.9 t -60.09 139.91 57.19 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-O 120.869 0.366 . . . . 0.0 110.965 179.921 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.23 -33.35 19.34 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.772 179.712 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.439 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.14 96.38 6.61 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.852 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 m -46.48 164.45 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.494 -179.797 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 61.01 91.82 0.05 Allowed 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.936 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.476 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.3 m -137.26 11.79 3.03 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.49 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.476 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 174.4 -39.65 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 120.891 0.377 . . . . 0.0 111.096 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.43 28.18 17.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.093 -0.503 . . . . 0.0 111.113 -179.874 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.02 27.35 0.26 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.253 -0.43 . . . . 0.0 111.219 179.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.87 30.97 18.35 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.358 -0.383 . . . . 0.0 111.235 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.424 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -89.36 78.21 7.24 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.543 179.756 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.684 HG13 ' H ' ' A' ' 2' ' ' VAL . 38.5 t -62.84 -43.52 98.91 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.375 0 CA-C-N 115.963 -0.562 . . . . 0.0 111.319 -179.59 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.402 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.46 -42.95 79.05 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 120.748 0.308 . . . . 0.0 110.713 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.742 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.29 -28.24 69.59 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-O 121.141 0.496 . . . . 0.0 109.688 178.856 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.582 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -76.76 -58.32 3.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.343 -0.844 . . . . 0.0 111.246 179.387 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.2 ttm -59.84 -27.69 66.86 Favored 'General case' 0 C--N 1.329 -0.308 0 C-N-CA 121.02 -0.272 . . . . 0.0 111.372 -179.296 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.742 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.28 -26.02 4.34 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-O 121.315 0.578 . . . . 0.0 109.686 178.651 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.45 -6.05 2.93 Favored 'General case' 0 CA--C 1.532 0.279 0 CA-C-N 115.297 -0.865 . . . . 0.0 111.706 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.582 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.21 59.44 0.63 Allowed 'General case' 0 N--CA 1.455 -0.175 0 CA-C-O 120.937 0.399 . . . . 0.0 110.816 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -122.38 65.55 0.94 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.131 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.8 pttt . . . . . 0 C--O 1.249 1.033 0 CA-C-O 118.247 -0.883 . . . . 1.0 110.871 -179.922 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.347 0 CA-C-O 121.33 0.586 . . . . 0.0 111.104 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.754 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -53.47 -24.81 9.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 CA-C-N 115.165 -0.925 . . . . 0.0 111.646 -179.869 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.6 m -71.96 -31.52 66.39 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.485 179.642 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.43 15.88 23.54 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.993 -0.549 . . . . 0.0 111.265 179.775 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.405 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 48.8 t -54.96 141.58 33.22 Favored 'General case' 0 C--N 1.333 -0.137 0 CA-C-O 120.858 0.361 . . . . 0.0 110.843 179.888 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.95 -27.95 16.07 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.573 -179.558 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.57 HD12 ' N ' ' A' ' 8' ' ' SER . 0.7 OUTLIER -93.19 173.85 7.52 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 120.854 0.359 . . . . 0.0 111.177 -179.686 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . 0.57 ' N ' HD12 ' A' ' 7' ' ' LEU . 1.1 m -52.03 -175.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.077 -0.51 . . . . 0.0 111.632 -179.613 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 39.5 mtpt -49.02 137.56 12.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.115 -0.493 . . . . 0.0 111.097 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.8 m -116.82 -39.18 3.31 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.111 -179.84 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -138.23 130.56 28.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.16 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.12 29.56 3.46 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.025 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.13 28.96 0.21 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.138 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.42 30.62 13.05 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.221 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -81.38 72.01 8.4 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.498 179.705 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.754 HG22 HG12 ' A' ' 2' ' ' VAL . 38.1 t -60.8 -44.4 97.44 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.377 0 CA-C-N 115.885 -0.598 . . . . 0.0 111.458 -179.604 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.412 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.2 -43.62 70.91 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 120.782 0.325 . . . . 0.0 110.859 -179.908 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.738 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.83 -29.99 71.13 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.2 0.524 . . . . 0.0 109.773 178.878 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.568 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.56 -57.41 3.88 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.22 -0.9 . . . . 0.0 111.223 179.42 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -60.15 -27.35 67.01 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.541 -0.299 . . . . 0.0 111.415 -179.31 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.738 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.35 -26.15 4.6 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 121.309 0.576 . . . . 0.0 109.655 178.704 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.444 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -133.21 -5.76 3.02 Favored 'General case' 0 CA--C 1.533 0.293 0 CA-C-N 115.236 -0.893 . . . . 0.0 111.705 -179.916 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.568 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -112.51 113.31 25.42 Favored 'General case' 0 N--CA 1.457 -0.107 0 CA-C-O 120.86 0.362 . . . . 0.0 110.94 -179.902 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.5 37.26 0.16 Allowed 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.094 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.045 0 CA-C-O 118.262 -0.875 . . . . 1.0 110.917 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.406 0 CA-C-O 121.255 0.55 . . . . 0.0 111.167 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' VAL . . . . . 0.693 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.5 p -57.53 -21.9 16.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 CA-C-N 115.3 -0.864 . . . . 0.0 111.595 -179.822 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m -70.65 -37.08 73.7 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.866 0.365 . . . . 0.0 110.764 179.779 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.59 17.68 23.43 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.258 179.847 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.475 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.5 t -59.99 139.6 57.32 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-O 120.887 0.375 . . . . 0.0 110.981 179.866 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.34 -33.7 20.49 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.757 179.758 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.41 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.31 95.73 6.15 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.837 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 15.2 m -46.84 163.73 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.442 -179.719 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 11.0 mmpt? 62.09 89.54 0.08 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.914 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' CYS . . . . . 0.426 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.3 m -134.47 8.96 3.67 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.523 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ALA . . . . . 0.695 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 177.35 -39.37 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.924 0.392 . . . . 0.0 111.103 179.915 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.55 28.46 17.72 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.082 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.5 26.95 0.29 Allowed 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.244 -0.434 . . . . 0.0 111.231 -179.931 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.54 30.82 18.89 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 116.305 -0.407 . . . . 0.0 111.265 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.695 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -89.95 78.98 6.67 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.509 179.783 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' VAL . . . . . 0.693 HG13 ' H ' ' A' ' 2' ' ' VAL . 37.4 t -63.2 -43.44 98.79 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.353 0 CA-C-N 116.04 -0.527 . . . . 0.0 111.359 -179.622 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.405 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.22 -43.01 78.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.449 -0.342 . . . . 0.0 110.81 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . 0.71 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.14 -28.09 69.53 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 121.308 0.575 . . . . 0.0 109.779 178.819 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . 0.583 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -77.39 -58.2 3.41 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.292 -0.867 . . . . 0.0 111.268 179.43 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -59.68 -28.02 66.91 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.578 -0.283 . . . . 0.0 111.399 -179.211 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.71 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.1 -25.99 4.03 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 121.337 0.589 . . . . 0.0 109.781 178.697 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.65 -5.62 2.87 Favored 'General case' 0 CA--C 1.532 0.264 0 CA-C-N 115.16 -0.927 . . . . 0.0 111.726 -179.865 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.583 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -112.25 114.94 28.0 Favored 'General case' 0 C--O 1.232 0.149 0 CA-C-O 120.839 0.352 . . . . 0.0 110.854 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -161.3 36.99 0.14 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.033 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.072 0 CA-C-O 118.233 -0.889 . . . . 1.0 110.89 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.327 0 CA-C-O 121.284 0.564 . . . . 0.0 111.182 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.965 HG12 HG22 ' A' ' 16' ' ' VAL . 5.3 p -55.51 -23.74 14.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.565 -179.764 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -70.65 -33.76 71.32 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 120.976 0.417 . . . . 0.0 110.376 179.5 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -113.21 21.79 14.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.946 179.534 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 36.9 t -49.02 133.68 18.04 Favored 'General case' 0 C--O 1.232 0.149 0 CA-C-N 116.266 -0.424 . . . . 0.0 111.028 179.9 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -76.91 -31.91 57.02 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.572 -179.632 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.709 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -100.86 -177.6 3.52 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.832 0.349 . . . . 0.0 111.108 -179.84 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.586 ' O ' HD12 ' A' ' 7' ' ' LEU . 2.5 m -47.55 173.55 0.01 OUTLIER 'General case' 0 C--N 1.333 -0.152 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.603 -179.622 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 1.6 tttt -53.57 137.57 36.39 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.126 -0.488 . . . . 0.0 111.076 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.709 ' SG ' HD11 ' A' ' 7' ' ' LEU . 11.1 m -115.7 157.65 23.95 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.94 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.78 160.21 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.046 179.927 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -117.92 30.16 7.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.124 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.84 36.79 0.01 OUTLIER 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.201 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.86 32.13 13.55 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.288 -0.415 . . . . 0.0 111.173 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.436 ' OD1' ' HB2' ' A' ' 18' ' ' ALA . 6.4 t-20 -79.95 80.42 6.35 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.543 179.845 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.965 HG22 HG12 ' A' ' 2' ' ' VAL . 45.9 t -57.58 -43.71 83.8 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 116.022 -0.536 . . . . 0.0 111.401 -179.779 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.428 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.21 -43.01 78.13 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.432 -0.349 . . . . 0.0 110.727 179.838 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.752 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.56 -30.1 71.26 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 121.244 0.545 . . . . 0.0 109.85 178.724 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.552 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.5 -58.01 3.54 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.292 -0.867 . . . . 0.0 111.182 179.309 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -60.15 -28.17 67.69 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.625 -0.261 . . . . 0.0 111.393 -179.278 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.752 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.37 -25.85 4.3 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-O 121.269 0.556 . . . . 0.0 109.707 178.641 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.75 -5.19 2.84 Favored 'General case' 0 CA--C 1.532 0.263 0 CA-C-N 115.27 -0.877 . . . . 0.0 111.73 -179.861 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.552 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -113.01 113.73 25.88 Favored 'General case' 0 C--O 1.23 0.065 0 CA-C-O 120.805 0.335 . . . . 0.0 110.929 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.17 36.64 0.17 Allowed 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.138 -0.483 . . . . 0.0 111.116 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 0.993 0 CA-C-O 118.268 -0.872 . . . . 1.0 110.856 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.323 0 CA-C-O 121.217 0.532 . . . . 0.0 111.183 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.952 HG12 HG22 ' A' ' 16' ' ' VAL . 5.4 p -55.6 -24.06 15.56 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.565 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.589 -179.724 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.3 m -70.43 -33.46 71.35 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.321 179.487 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -113.6 21.55 14.96 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.937 179.626 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.0 t -48.74 134.42 16.23 Favored 'General case' 0 C--N 1.333 -0.129 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.005 179.9 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.29 -31.29 43.25 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.465 -179.605 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.694 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -100.42 -177.17 3.42 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 120.805 0.336 . . . . 0.0 111.055 -179.788 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.578 ' O ' HD12 ' A' ' 7' ' ' LEU . 5.6 m -47.24 172.99 0.01 OUTLIER 'General case' 0 C--N 1.333 -0.148 0 CA-C-N 116.147 -0.478 . . . . 0.0 111.625 -179.578 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 8.2 mmtp -53.54 139.35 31.64 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.997 -179.887 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.694 ' SG ' HD11 ' A' ' 7' ' ' LEU . 16.9 m -119.38 125.46 49.06 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.918 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 63.46 131.77 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.222 -0.445 . . . . 0.0 111.043 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.79 35.02 1.76 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.103 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -153.04 26.28 0.54 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.279 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.85 31.43 18.29 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.414 -0.357 . . . . 0.0 111.113 179.904 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -80.04 76.71 6.76 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.553 179.809 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.952 HG22 HG12 ' A' ' 2' ' ' VAL . 44.4 t -58.52 -44.32 88.93 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-N 115.945 -0.57 . . . . 0.0 111.375 -179.703 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.426 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.96 -42.97 77.03 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.467 -0.333 . . . . 0.0 110.754 179.906 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.757 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.54 -30.17 71.33 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 121.252 0.549 . . . . 0.0 109.72 178.818 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.552 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.18 -58.29 3.37 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.335 -0.848 . . . . 0.0 111.086 179.381 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.7 OUTLIER -60.04 -28.29 67.65 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.632 -0.258 . . . . 0.0 111.39 -179.218 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.757 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -50.44 -25.79 4.34 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-O 121.255 0.55 . . . . 0.0 109.66 178.729 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.445 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.76 -5.34 2.83 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.315 -0.857 . . . . 0.0 111.795 -179.824 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.583 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.2 m -112.93 113.72 25.9 Favored 'General case' 0 C--O 1.231 0.123 0 CA-C-O 120.908 0.385 . . . . 0.0 110.932 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -166.2 36.69 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.149 -0.478 . . . . 0.0 111.076 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 2.0 pttt . . . . . 0 C--O 1.249 1.077 0 CA-C-O 118.242 -0.885 . . . . 1.0 110.933 179.967 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.343 0 CA-C-O 121.31 0.576 . . . . 0.0 111.162 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.917 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -55.19 -23.62 13.61 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.552 0 CA-C-N 115.255 -0.884 . . . . 0.0 111.603 -179.789 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.57 -34.09 71.82 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.016 0.436 . . . . 0.0 110.327 179.498 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.58 21.66 15.39 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.928 179.616 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.5 t -49.31 132.74 20.07 Favored 'General case' 0 C--N 1.332 -0.158 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.982 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -73.72 -32.88 64.1 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.02 -0.536 . . . . 0.0 111.536 -179.66 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.726 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -101.47 -178.29 3.69 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.853 0.359 . . . . 0.0 111.116 -179.795 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.599 ' O ' HD12 ' A' ' 7' ' ' LEU . 2.1 m -48.05 174.12 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.576 -179.63 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -53.99 133.28 43.4 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.066 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.726 ' SG ' HD11 ' A' ' 7' ' ' LEU . 6.4 m -108.04 159.41 16.59 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.952 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.511 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 59.62 -176.0 0.1 Allowed 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.241 -0.436 . . . . 0.0 111.07 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -140.12 30.31 2.0 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.128 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.99 37.34 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.146 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.85 31.76 13.79 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.281 -0.418 . . . . 0.0 111.121 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.511 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.7 OUTLIER -79.98 79.45 6.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.502 179.869 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.917 HG22 HG12 ' A' ' 2' ' ' VAL . 44.8 t -58.3 -43.99 87.28 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.346 0 CA-C-N 116.036 -0.529 . . . . 0.0 111.336 -179.783 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.423 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.17 -43.04 77.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.831 0.348 . . . . 0.0 110.715 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.746 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.69 -29.81 70.99 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.291 0.567 . . . . 0.0 109.792 178.785 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.561 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -75.74 -58.15 3.46 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.34 -0.845 . . . . 0.0 111.152 179.341 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.3 ttt -60.04 -27.78 67.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.626 -0.261 . . . . 0.0 111.392 -179.292 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.746 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.32 -26.18 4.57 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-O 121.3 0.572 . . . . 0.0 109.612 178.648 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.22 -6.0 3.02 Favored 'General case' 0 CA--C 1.534 0.346 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.616 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.561 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.5 m -112.91 41.85 1.99 Allowed 'General case' 0 C--O 1.232 0.157 0 CA-C-O 120.913 0.387 . . . . 0.0 110.755 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -103.15 36.62 2.19 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.122 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 18.4 mmtm . . . . . 0 C--O 1.249 1.064 0 CA-C-O 118.256 -0.878 . . . . 1.0 110.857 -179.958 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 121.26 0.553 . . . . 0.0 111.203 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.879 HG12 HG22 ' A' ' 16' ' ' VAL . 5.1 p -54.98 -23.8 13.32 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.562 0 CA-C-N 115.305 -0.862 . . . . 0.0 111.562 -179.751 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.52 -34.44 72.31 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.295 -0.412 . . . . 0.0 110.311 179.556 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.86 21.59 15.83 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.961 179.584 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.2 t -49.77 132.2 22.04 Favored 'General case' 0 C--O 1.232 0.14 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.061 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -71.92 -33.29 68.15 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.046 -0.525 . . . . 0.0 111.529 -179.558 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.741 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -101.96 -178.55 3.74 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 120.853 0.358 . . . . 0.0 111.128 -179.847 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.6 ' O ' HD12 ' A' ' 7' ' ' LEU . 8.4 t -48.47 174.89 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.086 -0.506 . . . . 0.0 111.511 -179.65 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 56.0 mttt -54.38 131.5 42.28 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.049 -0.523 . . . . 0.0 110.979 -179.91 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.741 ' SG ' HD11 ' A' ' 7' ' ' LEU . 4.8 m -104.71 159.27 15.91 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.905 -179.88 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.403 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 59.74 -169.01 0.15 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.994 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -146.23 31.04 1.02 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.181 -0.463 . . . . 0.0 111.117 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.17 36.5 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.148 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.33 31.5 15.25 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.113 179.904 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.448 ' HB3' ' HB3' ' A' ' 18' ' ' ALA . 0.6 OUTLIER -80.01 79.69 6.52 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.576 179.761 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.879 HG22 HG12 ' A' ' 2' ' ' VAL . 45.0 t -58.2 -43.91 86.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 115.918 -0.583 . . . . 0.0 111.266 -179.641 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.422 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.0 -43.06 77.3 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-O 120.839 0.352 . . . . 0.0 110.825 179.876 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.75 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.76 -30.0 71.14 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-O 121.284 0.564 . . . . 0.0 109.747 178.784 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.56 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -75.7 -58.01 3.54 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.199 179.298 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -60.02 -27.99 67.36 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.595 -0.275 . . . . 0.0 111.411 -179.248 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.75 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.55 -25.75 4.46 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 121.282 0.563 . . . . 0.0 109.672 178.755 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.68 -5.25 2.86 Favored 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.722 -179.91 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.56 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.1 m -113.04 113.84 26.03 Favored 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.873 0.368 . . . . 0.0 110.879 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -161.75 36.61 0.13 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.107 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.044 0 CA-C-O 118.248 -0.882 . . . . 1.0 110.922 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.364 0 CA-C-O 121.3 0.571 . . . . 0.0 111.183 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.915 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -55.14 -23.72 13.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 CA-C-N 115.258 -0.883 . . . . 0.0 111.562 -179.786 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.51 -33.98 71.8 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 121.021 0.439 . . . . 0.0 110.357 179.483 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.73 21.61 15.38 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.974 179.572 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.3 t -49.33 132.7 20.16 Favored 'General case' 0 C--N 1.333 -0.134 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.048 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -73.59 -32.84 64.32 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.058 -0.519 . . . . 0.0 111.492 -179.6 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.723 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.9 pp -101.58 -178.26 3.67 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.782 0.325 . . . . 0.0 111.121 -179.766 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.597 ' O ' HD12 ' A' ' 7' ' ' LEU . 1.7 t -48.08 174.11 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.136 -0.484 . . . . 0.0 111.549 -179.598 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 27.3 mttp -54.15 132.84 43.84 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.103 -0.499 . . . . 0.0 111.096 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.723 ' SG ' HD11 ' A' ' 7' ' ' LEU . 6.2 m -107.36 159.94 16.0 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.877 -179.905 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.524 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 59.58 -176.01 0.1 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.994 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -139.82 30.2 2.07 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.131 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -176.17 37.53 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.26 -0.427 . . . . 0.0 111.192 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.9 31.8 13.67 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.113 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.524 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 1.1 m-20 -79.89 79.28 6.43 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.575 179.783 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.915 HG22 HG12 ' A' ' 2' ' ' VAL . 45.3 t -58.32 -43.8 86.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 115.985 -0.552 . . . . 0.0 111.356 -179.724 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.424 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.27 -42.99 78.34 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.471 -0.331 . . . . 0.0 110.73 179.904 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.753 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.77 -29.94 71.1 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.269 0.557 . . . . 0.0 109.788 178.799 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.559 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -75.6 -58.04 3.52 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.301 -0.863 . . . . 0.0 111.174 179.29 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -60.07 -27.97 67.41 Favored 'General case' 0 CA--C 1.516 -0.328 0 C-N-CA 120.961 -0.295 . . . . 0.0 111.424 -179.28 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.753 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.54 -25.8 4.5 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 121.221 0.534 . . . . 0.0 109.663 178.727 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.61 -5.31 2.89 Favored 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.293 -0.867 . . . . 0.0 111.745 -179.882 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.559 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.0 m -113.01 113.77 25.94 Favored 'General case' 0 C--N 1.339 0.116 0 CA-C-O 120.867 0.365 . . . . 0.0 110.902 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -166.74 40.01 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.083 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.094 0 CA-C-O 118.333 -0.841 . . . . 1.0 110.851 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.338 0 CA-C-O 121.3 0.571 . . . . 0.0 111.152 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.654 HG12 HG22 ' A' ' 16' ' ' VAL . 4.4 p -56.96 -23.25 17.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 CA-C-N 115.256 -0.884 . . . . 0.0 111.52 -179.735 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.5 t -71.26 -35.14 71.28 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.623 179.844 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.33 16.94 24.14 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.045 -0.525 . . . . 0.0 111.234 179.874 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.461 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.0 t -59.34 148.25 33.06 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-O 120.96 0.41 . . . . 0.0 110.939 179.895 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -108.89 -29.15 8.76 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 115.984 -0.553 . . . . 0.0 110.999 179.826 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.584 HD21 ' SG ' ' A' ' 23' ' ' CYS . 2.2 pp -103.91 110.23 22.29 Favored 'General case' 0 N--CA 1.453 -0.32 0 CA-C-N 116.324 -0.398 . . . . 0.0 111.086 -179.858 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -50.66 177.53 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.32 -179.864 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 64.53 82.23 0.19 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.07 -0.514 . . . . 0.0 111.175 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.42 ' HB3' ' HB2' ' A' ' 19' ' ' HIS . 95.7 m -153.23 75.71 1.08 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.725 179.702 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 63.44 125.45 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.076 -179.856 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.27 35.02 1.67 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.164 -179.889 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -142.91 27.45 1.63 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.233 -0.44 . . . . 0.0 111.326 179.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.17 30.34 19.28 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.159 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -80.68 82.38 6.7 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.677 179.734 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.654 HG22 HG12 ' A' ' 2' ' ' VAL . 41.5 t -58.79 -43.36 87.87 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.362 0 CA-C-N 116.059 -0.519 . . . . 0.0 111.194 -179.711 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.421 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.98 -42.85 80.96 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.467 -0.333 . . . . 0.0 110.64 179.876 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.725 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.29 -28.39 69.69 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.243 0.545 . . . . 0.0 109.746 178.864 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.584 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.8 t60 -77.27 -57.83 3.61 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.44 -0.8 . . . . 0.0 111.056 179.36 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.13 -27.33 66.97 Favored 'General case' 0 CA--C 1.517 -0.312 0 CA-C-N 116.569 -0.287 . . . . 0.0 111.303 -179.421 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.725 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.12 -26.53 4.58 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 121.391 0.615 . . . . 0.0 109.665 178.613 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.452 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -132.78 -6.3 3.18 Favored 'General case' 0 N--CA 1.454 -0.267 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.636 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.584 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.5 m -112.52 41.88 1.94 Allowed 'General case' 0 C--O 1.231 0.116 0 CA-C-O 120.872 0.368 . . . . 0.0 110.731 179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -97.11 38.68 1.22 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.134 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 7.3 pttm . . . . . 0 C--O 1.249 1.038 0 CA-C-O 118.276 -0.869 . . . . 1.0 110.888 -179.965 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.4 0 CA-C-O 121.291 0.567 . . . . 0.0 111.153 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.768 HG12 HG22 ' A' ' 16' ' ' VAL . 4.8 p -58.57 -25.04 27.03 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.572 0 CA-C-N 115.273 -0.876 . . . . 0.0 111.496 -179.83 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.0 m -71.95 -32.24 67.1 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.3 -0.409 . . . . 0.0 110.622 179.855 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -109.01 16.32 22.69 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.109 -0.496 . . . . 0.0 111.293 179.738 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.458 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.0 t -57.97 143.43 43.12 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-O 120.88 0.371 . . . . 0.0 110.944 179.796 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.58 -30.28 13.38 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.068 -0.514 . . . . 0.0 111.009 179.855 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.676 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.5 pp -103.02 103.84 13.97 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.291 -0.413 . . . . 0.0 110.973 -179.929 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -47.13 166.61 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.356 -179.843 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 63.4 101.58 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.076 -179.936 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 13.9 m -157.78 -56.66 0.08 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.826 179.888 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.762 ' HB1' ' H ' ' A' ' 15' ' ' ASN . . . -123.29 122.21 37.76 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.029 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.62 28.21 3.92 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.152 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -176.6 37.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.301 -0.409 . . . . 0.0 111.094 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 65.19 30.09 11.55 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.267 -0.424 . . . . 0.0 111.157 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.762 ' H ' ' HB1' ' A' ' 11' ' ' ALA . 9.4 t30 -83.4 73.55 10.15 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.577 179.733 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.768 HG22 HG12 ' A' ' 2' ' ' VAL . 40.6 t -58.5 -43.84 87.77 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.383 0 CA-C-N 115.987 -0.551 . . . . 0.0 111.333 -179.682 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -54.03 -43.85 70.5 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.447 -0.342 . . . . 0.0 110.763 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.413 ' O ' ' CE1' ' A' ' 22' ' ' HIS . . . -62.99 -27.66 69.56 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 121.253 0.549 . . . . 0.0 109.851 178.794 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.569 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.8 t60 -80.0 -58.71 3.03 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.282 -0.872 . . . . 0.0 111.057 179.398 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.7 ttt -59.05 -29.35 67.23 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.526 -0.306 . . . . 0.0 111.291 -179.343 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 19.5 m -51.8 -23.01 4.12 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.03 0.443 . . . . 0.0 109.835 178.805 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.464 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.1 p-80 -135.6 -3.85 2.32 Favored 'General case' 0 CA--C 1.533 0.316 0 CA-C-N 115.834 -0.621 . . . . 0.0 111.467 179.784 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.676 ' SG ' HD21 ' A' ' 7' ' ' LEU . 1.7 m -114.84 115.57 27.19 Favored 'General case' 0 C--N 1.339 0.128 0 CA-C-O 120.847 0.356 . . . . 0.0 110.792 179.934 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -169.95 37.03 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.154 -0.475 . . . . 0.0 111.115 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 1.013 0 CA-C-O 118.262 -0.875 . . . . 1.0 110.88 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.351 0 CA-C-O 121.327 0.584 . . . . 0.0 111.13 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.701 ' H ' HG13 ' A' ' 16' ' ' VAL . 5.7 p -55.43 -22.68 12.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 CA-C-N 115.148 -0.933 . . . . 0.0 111.671 -179.763 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.6 m -70.15 -36.91 75.05 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 120.989 0.423 . . . . 0.0 110.504 179.593 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -106.08 20.13 19.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.027 179.577 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 44.1 t -50.3 138.28 16.96 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 116.268 -0.424 . . . . 0.0 111.101 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -85.13 -31.13 23.46 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.012 -0.54 . . . . 0.0 111.574 -179.632 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.712 HD21 ' SG ' ' A' ' 23' ' ' CYS . 0.2 OUTLIER -100.88 -178.81 3.87 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.829 0.347 . . . . 0.0 111.108 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 4.4 m -45.88 168.21 0.01 OUTLIER 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.466 -179.633 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -57.28 109.08 0.61 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 50.8 m -77.37 143.74 38.48 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.94 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 59.64 -169.32 0.14 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.17 -0.468 . . . . 0.0 111.075 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -151.91 35.0 0.54 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.246 -0.434 . . . . 0.0 111.117 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -162.42 30.16 0.11 Allowed 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.148 -0.478 . . . . 0.0 111.208 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.09 31.3 13.53 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.129 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -79.93 75.38 6.66 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.49 179.765 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.701 HG13 ' H ' ' A' ' 2' ' ' VAL . 41.8 t -58.62 -44.27 89.22 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 115.922 -0.581 . . . . 0.0 111.461 -179.636 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.427 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.39 -43.31 75.06 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.518 -0.31 . . . . 0.0 110.774 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.651 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.96 -26.95 68.52 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 121.208 0.528 . . . . 0.0 109.812 178.869 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.575 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -79.38 -57.89 3.48 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.296 -0.865 . . . . 0.0 111.24 179.381 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 2.0 ttt -59.94 -27.83 67.12 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.549 -0.296 . . . . 0.0 111.476 -179.268 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.651 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -49.84 -26.32 3.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 121.324 0.583 . . . . 0.0 109.72 178.748 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.441 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.41 -6.26 2.94 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.253 -0.885 . . . . 0.0 111.712 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.712 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.1 m -111.84 41.93 1.84 Allowed 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.971 0.415 . . . . 0.0 110.751 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -97.51 38.05 1.31 Allowed 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.059 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.5 ptmt . . . . . 0 C--O 1.248 1.014 0 CA-C-O 118.263 -0.875 . . . . 1.0 110.923 179.982 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 121.328 0.585 . . . . 0.0 111.149 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.705 ' H ' HG13 ' A' ' 16' ' ' VAL . 5.4 p -55.22 -22.92 12.42 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.551 0 CA-C-N 115.244 -0.889 . . . . 0.0 111.622 -179.717 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.2 m -70.1 -36.87 75.17 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 120.937 0.398 . . . . 0.0 110.45 179.561 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.99 20.02 19.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.996 -0.547 . . . . 0.0 111.026 179.608 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 44.7 t -50.58 138.77 17.2 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 116.332 -0.395 . . . . 0.0 111.083 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.12 -30.79 22.26 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.979 -0.555 . . . . 0.0 111.576 -179.632 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.713 HD21 ' SG ' ' A' ' 23' ' ' CYS . 0.2 OUTLIER -101.17 -178.63 3.8 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-O 120.823 0.344 . . . . 0.0 111.092 -179.909 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 40.9 t -46.57 169.66 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 116.239 -0.437 . . . . 0.0 111.484 -179.684 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 16.0 ttmt -56.48 116.28 3.0 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.135 -0.484 . . . . 0.0 111.027 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 53.9 m -87.74 159.92 18.28 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.896 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.64 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 58.91 -175.69 0.09 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.083 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -142.35 30.45 1.56 Allowed 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.189 179.893 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -175.89 38.09 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.202 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 65.35 32.08 10.01 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.297 -0.411 . . . . 0.0 111.189 179.914 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.64 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -79.84 77.95 6.46 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.499 179.753 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.705 HG13 ' H ' ' A' ' 2' ' ' VAL . 39.7 t -59.13 -43.95 90.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.326 0 CA-C-N 115.917 -0.583 . . . . 0.0 111.389 -179.568 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.429 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.76 -43.28 76.54 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.456 -0.338 . . . . 0.0 110.792 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.64 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.95 -26.9 68.5 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 121.271 0.558 . . . . 0.0 109.774 178.883 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.573 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -79.67 -57.8 3.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.33 -0.85 . . . . 0.0 111.22 179.5 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.3 ttm -60.01 -28.0 67.35 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.646 -0.252 . . . . 0.0 111.47 -179.257 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.64 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -49.72 -26.29 3.67 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 121.32 0.581 . . . . 0.0 109.785 178.697 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.443 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.47 -6.35 2.92 Favored 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.18 -0.918 . . . . 0.0 111.67 -179.882 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.713 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.1 m -111.81 59.54 0.62 Allowed 'General case' 0 C--O 1.231 0.106 0 CA-C-O 120.956 0.408 . . . . 0.0 110.752 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -107.28 37.2 2.45 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.105 -0.498 . . . . 0.0 111.08 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.054 0 CA-C-O 118.221 -0.895 . . . . 1.0 110.886 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 121.271 0.557 . . . . 0.0 111.167 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.709 ' H ' HG13 ' A' ' 16' ' ' VAL . 5.3 p -55.11 -23.38 12.98 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.599 0 CA-C-N 115.236 -0.893 . . . . 0.0 111.645 -179.781 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -70.89 -34.72 71.85 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.34 179.642 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -111.16 21.4 16.39 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.966 -0.561 . . . . 0.0 111.053 179.562 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.1 t -50.38 128.88 20.8 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.984 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.18 -35.56 79.21 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.928 -0.578 . . . . 0.0 111.507 -179.706 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.758 HD11 ' SG ' ' A' ' 10' ' ' CYS . 2.5 pp -104.37 179.53 4.25 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-O 120.923 0.392 . . . . 0.0 111.102 -179.826 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.593 ' O ' HD12 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -52.44 -176.36 0.0 OUTLIER 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 116.067 -0.515 . . . . 0.0 111.476 -179.701 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -54.31 127.76 28.55 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.088 -0.505 . . . . 0.0 111.108 179.898 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.758 ' SG ' HD11 ' A' ' 7' ' ' LEU . 1.3 m -95.12 -63.55 1.15 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.893 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -95.51 136.45 35.87 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.09 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -97.69 30.43 2.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.243 -0.435 . . . . 0.0 111.088 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -162.78 30.35 0.1 Allowed 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.118 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.55 30.43 12.82 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.307 -0.406 . . . . 0.0 111.116 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -83.97 72.62 10.43 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.51 179.77 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.709 HG13 ' H ' ' A' ' 2' ' ' VAL . 39.1 t -59.35 -44.45 92.47 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.359 0 CA-C-N 115.975 -0.557 . . . . 0.0 111.403 -179.664 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.412 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.32 -43.62 71.33 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.474 -0.33 . . . . 0.0 110.809 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.743 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.52 -29.83 71.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-O 121.21 0.528 . . . . 0.0 109.758 178.839 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.578 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.57 -57.63 3.75 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.273 -0.876 . . . . 0.0 111.254 179.287 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -59.97 -27.37 66.76 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.587 -0.279 . . . . 0.0 111.338 -179.389 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.743 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.3 -26.29 4.66 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-O 121.336 0.588 . . . . 0.0 109.657 178.613 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -132.85 -6.33 3.15 Favored 'General case' 0 N--CA 1.453 -0.314 0 CA-C-N 115.263 -0.881 . . . . 0.0 111.564 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.578 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.3 m -112.83 46.21 1.24 Allowed 'General case' 0 C--O 1.231 0.105 0 CA-C-O 120.86 0.362 . . . . 0.0 110.766 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -96.16 41.16 1.11 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.162 -0.472 . . . . 0.0 111.133 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.073 0 CA-C-O 118.199 -0.905 . . . . 1.0 110.878 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.372 0 CA-C-O 121.271 0.558 . . . . 0.0 111.132 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.693 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.5 p -57.76 -22.05 17.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 CA-C-N 115.286 -0.87 . . . . 0.0 111.651 -179.859 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -70.25 -37.68 74.98 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.788 179.813 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.25 17.72 23.52 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.298 179.854 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.476 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.4 t -60.2 140.04 57.21 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 120.903 0.382 . . . . 0.0 110.934 179.918 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.61 -33.29 18.91 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.81 179.7 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.476 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.12 95.91 6.3 Favored 'General case' 0 N--CA 1.453 -0.312 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.794 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 t -46.46 163.06 0.04 OUTLIER 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.441 -179.788 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 16.7 mttp 62.68 92.28 0.06 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.989 179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.479 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.4 m -138.28 12.6 2.81 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.292 -0.413 . . . . 0.0 111.477 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.479 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 174.09 -39.91 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.157 0 CA-C-O 120.85 0.357 . . . . 0.0 111.066 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.71 28.22 17.38 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.128 -0.487 . . . . 0.0 111.011 -179.915 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.24 27.45 0.25 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.315 -0.402 . . . . 0.0 111.204 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.05 30.83 18.0 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.405 -0.362 . . . . 0.0 111.262 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.617 ' OD1' ' HB2' ' A' ' 18' ' ' ALA . 1.1 t-20 -89.58 79.45 6.85 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.582 179.729 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.693 HG13 ' H ' ' A' ' 2' ' ' VAL . 29.5 t -63.67 -43.16 98.0 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.372 0 CA-C-N 115.967 -0.56 . . . . 0.0 111.435 -179.65 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.405 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.53 -43.01 79.43 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 120.762 0.315 . . . . 0.0 110.756 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.729 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.27 -28.15 69.52 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.208 0.528 . . . . 0.0 109.775 178.803 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.581 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.6 t60 -76.88 -58.34 3.33 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.277 -0.874 . . . . 0.0 111.186 179.381 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 4.4 ttm -59.64 -28.08 66.92 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.665 -0.243 . . . . 0.0 111.415 -179.253 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.729 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.25 -25.8 4.06 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-O 121.322 0.582 . . . . 0.0 109.767 178.671 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.8 -5.48 2.82 Favored 'General case' 0 CA--C 1.533 0.307 0 CA-C-N 115.291 -0.868 . . . . 0.0 111.749 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.581 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -112.38 114.89 27.86 Favored 'General case' 0 C--O 1.231 0.085 0 CA-C-O 120.814 0.34 . . . . 0.0 110.832 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -163.62 36.62 0.09 Allowed 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.099 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.059 0 CA-C-O 118.205 -0.902 . . . . 1.0 110.869 -179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 121.193 0.521 . . . . 0.0 111.146 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.671 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.5 p -57.81 -21.7 17.04 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.589 0 CA-C-N 115.339 -0.846 . . . . 0.0 111.617 -179.836 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.4 m -70.52 -37.65 74.13 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.341 -0.391 . . . . 0.0 110.7 179.854 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.52 17.84 23.2 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.279 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.475 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 43.5 t -60.08 140.26 56.97 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-O 120.917 0.389 . . . . 0.0 110.887 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -88.14 -33.31 18.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.758 179.633 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.507 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -103.87 95.71 6.2 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.82 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.2 m -46.41 163.04 0.04 OUTLIER 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.187 -0.461 . . . . 0.0 111.459 -179.789 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER 62.78 92.25 0.06 Allowed 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.014 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.488 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.6 m -138.49 12.83 2.76 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.256 -0.429 . . . . 0.0 111.497 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.488 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 173.66 -40.29 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 120.829 0.347 . . . . 0.0 111.074 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.73 28.38 17.47 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.141 -0.481 . . . . 0.0 111.09 -179.887 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.36 27.46 0.24 Allowed 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.235 -0.438 . . . . 0.0 111.21 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.02 30.99 18.09 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.328 -0.396 . . . . 0.0 111.21 179.926 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.415 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -89.74 78.9 6.84 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.526 179.708 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.671 HG13 ' H ' ' A' ' 2' ' ' VAL . 38.1 t -63.01 -43.4 99.05 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.387 0 CA-C-N 115.978 -0.555 . . . . 0.0 111.369 -179.641 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.404 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.5 -42.83 79.0 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.49 -0.323 . . . . 0.0 110.694 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.739 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.3 -28.37 69.67 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-O 121.238 0.542 . . . . 0.0 109.695 178.796 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.582 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -76.7 -58.29 3.37 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.397 -0.82 . . . . 0.0 111.168 179.45 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 6.9 ttt -59.82 -27.7 66.84 Favored 'General case' 0 C--N 1.329 -0.319 0 C-N-CA 121.026 -0.269 . . . . 0.0 111.383 -179.284 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.739 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.21 -26.05 4.27 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 121.308 0.575 . . . . 0.0 109.685 178.677 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.37 -6.15 2.96 Favored 'General case' 0 CA--C 1.533 0.317 0 CA-C-N 115.302 -0.863 . . . . 0.0 111.645 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.582 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.12 41.8 1.9 Allowed 'General case' 0 C--O 1.231 0.121 0 CA-C-O 120.88 0.371 . . . . 0.0 110.782 179.923 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -95.29 43.41 1.09 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.139 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 4.0 ptmt . . . . . 0 C--O 1.249 1.027 0 CA-C-O 118.223 -0.894 . . . . 1.0 110.854 -179.982 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.397 0 CA-C-O 121.324 0.583 . . . . 0.0 111.139 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.842 HG12 HG22 ' A' ' 16' ' ' VAL . 5.4 p -54.08 -24.49 11.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.647 -179.911 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -72.91 -30.94 64.3 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.475 179.744 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.12 15.18 24.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.083 -0.508 . . . . 0.0 111.281 179.827 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.414 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 52.9 t -55.72 142.81 32.95 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-O 120.87 0.367 . . . . 0.0 110.81 179.85 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.7 -26.95 14.99 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.158 -0.474 . . . . 0.0 111.686 -179.583 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.64 HD12 ' N ' ' A' ' 8' ' ' SER . 0.7 OUTLIER -91.69 173.51 7.84 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.834 0.349 . . . . 0.0 111.23 -179.775 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.64 ' N ' HD12 ' A' ' 7' ' ' LEU . 1.6 m -51.97 -176.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 116.078 -0.51 . . . . 0.0 111.53 -179.595 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 22.2 mttp -47.97 138.3 9.15 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.053 -0.521 . . . . 0.0 111.1 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.8 m -118.37 -40.22 2.95 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.094 -0.503 . . . . 0.0 111.037 -179.823 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -137.31 129.67 29.66 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.214 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.13 29.32 3.56 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.098 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.56 28.81 0.19 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.193 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.63 30.8 12.5 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.261 -0.427 . . . . 0.0 111.192 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -82.19 72.05 9.25 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 121.042 0.449 . . . . 0.0 110.562 179.705 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.842 HG22 HG12 ' A' ' 2' ' ' VAL . 41.5 t -60.15 -44.42 95.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.326 0 CA-C-N 115.871 -0.604 . . . . 0.0 111.405 -179.62 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.411 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.15 -43.55 70.68 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-O 120.795 0.331 . . . . 0.0 110.863 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.74 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.52 -30.02 71.2 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-O 121.199 0.523 . . . . 0.0 109.739 178.801 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.573 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.62 -57.56 3.78 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.287 -0.87 . . . . 0.0 111.253 179.402 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.1 ttt -60.08 -27.13 66.73 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.561 -0.29 . . . . 0.0 111.431 -179.392 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.74 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.23 -26.42 4.68 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.32 0.581 . . . . 0.0 109.612 178.619 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.446 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.67 -6.72 3.22 Favored 'General case' 0 CA--C 1.532 0.271 0 CA-C-N 115.228 -0.896 . . . . 0.0 111.564 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.573 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.8 m -112.37 45.17 1.32 Allowed 'General case' 0 C--O 1.231 0.102 0 CA-C-O 120.907 0.384 . . . . 0.0 110.806 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -96.8 40.06 1.15 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.063 -179.944 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.248 1.023 0 CA-C-O 118.207 -0.901 . . . . 1.0 110.929 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.412 0 CA-C-O 121.236 0.541 . . . . 0.0 111.115 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.671 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.4 p -57.5 -22.04 16.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.537 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.546 -179.77 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.5 m -70.6 -37.13 73.84 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.369 -0.378 . . . . 0.0 110.72 179.857 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.54 17.66 23.49 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.323 179.854 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.473 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.3 t -59.97 139.94 57.07 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 120.849 0.357 . . . . 0.0 110.939 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.35 -33.37 19.19 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.85 179.649 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.453 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.05 96.29 6.56 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.807 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -46.57 163.2 0.04 OUTLIER 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.483 -179.81 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 62.36 92.03 0.06 Allowed 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.947 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.482 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.3 m -137.66 12.06 2.94 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.271 -0.422 . . . . 0.0 111.428 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.482 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 173.93 -40.23 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.18 0 CA-C-O 120.864 0.364 . . . . 0.0 111.128 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.8 28.16 17.25 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.012 -179.937 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.56 26.97 0.28 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.233 -0.439 . . . . 0.0 111.261 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 62.11 30.86 17.89 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.308 -0.405 . . . . 0.0 111.275 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.4 t-20 -89.44 77.43 7.32 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.583 179.777 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.671 HG13 ' H ' ' A' ' 2' ' ' VAL . 39.0 t -61.77 -43.74 97.71 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.337 0 CA-C-N 115.999 -0.546 . . . . 0.0 111.384 -179.685 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.404 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.46 -42.94 79.04 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.496 -0.32 . . . . 0.0 110.681 179.944 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.742 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.09 -28.35 69.72 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-O 121.265 0.555 . . . . 0.0 109.77 178.841 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.584 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.6 t60 -76.75 -58.4 3.31 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.389 -0.823 . . . . 0.0 111.24 179.341 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.74 -27.73 66.75 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 120.643 0.259 . . . . 0.0 111.366 -179.226 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.742 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.22 -26.07 4.3 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.265 0.555 . . . . 0.0 109.698 178.657 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.41 -6.13 2.95 Favored 'General case' 0 CA--C 1.533 0.307 0 CA-C-N 115.19 -0.914 . . . . 0.0 111.674 -179.91 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.584 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.14 59.28 0.63 Allowed 'General case' 0 C--O 1.232 0.137 0 CA-C-O 120.872 0.367 . . . . 0.0 110.793 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -126.5 67.56 1.23 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.137 -0.483 . . . . 0.0 111.054 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.043 0 CA-C-O 118.287 -0.863 . . . . 1.0 110.932 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.394 0 CA-C-O 121.371 0.605 . . . . 0.0 111.135 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.779 ' CG1' HG22 ' A' ' 16' ' ' VAL . 5.2 p -55.61 -23.37 14.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 CA-C-N 115.182 -0.917 . . . . 0.0 111.604 -179.802 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.58 -33.46 66.76 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 120.988 0.423 . . . . 0.0 110.403 179.575 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -112.44 21.9 15.21 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.98 179.612 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 37.4 t -48.47 131.29 17.19 Favored 'General case' 0 C--O 1.231 0.107 0 CA-C-N 116.231 -0.44 . . . . 0.0 111.015 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -71.79 -33.27 68.44 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.079 -0.509 . . . . 0.0 111.517 -179.589 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.766 HD11 ' SG ' ' A' ' 10' ' ' CYS . 3.3 pp -102.05 -177.27 3.36 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.798 0.332 . . . . 0.0 111.135 -179.789 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.583 ' O ' HD12 ' A' ' 7' ' ' LEU . 23.4 t -53.75 -170.81 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.165 -0.47 . . . . 0.0 111.519 -179.522 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 27.3 mttp -52.39 152.98 3.16 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 116.065 -0.516 . . . . 0.0 111.146 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.766 ' SG ' HD11 ' A' ' 7' ' ' LEU . 2.1 m -135.61 134.58 39.45 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.889 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.543 ' O ' ' HB3' ' A' ' 12' ' ' ALA . . . 75.5 -56.67 0.6 Allowed 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.284 -0.416 . . . . 0.0 111.395 179.926 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.543 ' HB3' ' O ' ' A' ' 11' ' ' ALA . . . 76.58 31.15 0.59 Allowed 'General case' 0 C--N 1.333 -0.142 0 CA-C-O 120.887 0.375 . . . . 0.0 110.906 -179.769 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -160.49 29.47 0.16 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.004 -0.544 . . . . 0.0 110.897 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.75 31.01 18.57 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.155 -0.475 . . . . 0.0 111.083 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -94.66 77.86 3.75 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.548 179.818 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.779 HG22 ' CG1' ' A' ' 2' ' ' VAL . 40.0 t -59.45 -43.95 91.68 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.008 -0.542 . . . . 0.0 111.254 -179.761 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.422 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.94 -43.01 77.04 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-O 120.75 0.31 . . . . 0.0 110.723 179.931 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.755 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.02 -30.19 71.41 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.203 0.525 . . . . 0.0 109.744 178.851 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.557 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -74.96 -58.46 3.27 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.361 -0.836 . . . . 0.0 111.159 179.334 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.0 -28.14 67.46 Favored 'General case' 0 C--N 1.329 -0.293 0 C-N-CA 121.009 -0.276 . . . . 0.0 111.393 -179.246 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.755 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.0 OUTLIER -50.54 -25.72 4.41 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-O 121.311 0.577 . . . . 0.0 109.693 178.714 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.447 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.66 -5.18 2.87 Favored 'General case' 0 CA--C 1.533 0.29 0 CA-C-N 115.305 -0.861 . . . . 0.0 111.787 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.557 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.0 m -112.98 114.01 26.31 Favored 'General case' 0 C--O 1.231 0.122 0 CA-C-O 120.807 0.337 . . . . 0.0 110.89 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -163.32 36.62 0.09 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 3.7 pttt . . . . . 0 C--O 1.25 1.081 0 CA-C-O 118.226 -0.892 . . . . 1.0 110.922 -179.957 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.368 0 CA-C-O 121.389 0.614 . . . . 0.0 111.163 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.727 HG12 HG22 ' A' ' 16' ' ' VAL . 6.1 p -52.54 -24.66 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 CA-C-N 115.096 -0.956 . . . . 0.0 111.759 -179.785 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.99 -33.5 70.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.98 0.419 . . . . 0.0 110.463 179.456 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.78 18.71 20.49 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.909 -0.587 . . . . 0.0 111.087 179.655 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 42.4 t -52.44 136.58 31.41 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-N 116.285 -0.416 . . . . 0.0 110.979 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.49 -32.86 54.53 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.933 -0.576 . . . . 0.0 111.486 -179.683 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.753 HD21 ' SG ' ' A' ' 23' ' ' CYS . 0.5 OUTLIER -103.58 -179.34 3.92 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 120.816 0.341 . . . . 0.0 111.176 -179.79 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -54.59 -171.11 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.131 -0.486 . . . . 0.0 111.365 -179.631 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -52.85 142.4 19.22 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.121 -0.49 . . . . 0.0 111.056 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 5.8 m -120.36 23.03 11.1 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 111.145 -179.822 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . 179.35 -169.02 0.1 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 120.865 0.364 . . . . 0.0 111.026 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -143.1 28.05 1.56 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.167 179.905 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -169.86 32.88 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.448 . . . . 0.0 111.252 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 63.36 36.83 11.29 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-O 120.844 0.354 . . . . 0.0 111.27 179.851 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -79.78 77.38 6.41 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.015 0.435 . . . . 0.0 110.424 179.692 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.727 HG22 HG12 ' A' ' 2' ' ' VAL . 32.0 t -61.59 -43.88 97.72 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.383 0 CA-C-N 115.888 -0.597 . . . . 0.0 111.439 -179.569 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.411 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -55.22 -43.29 74.37 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.466 -0.334 . . . . 0.0 110.936 -179.891 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.629 ' O ' HG22 ' A' ' 21' ' ' THR . . . -65.42 -27.02 68.24 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-O 121.21 0.528 . . . . 0.0 109.789 178.905 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.581 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -80.26 -56.93 3.86 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.307 -0.861 . . . . 0.0 111.317 179.514 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . 0.412 ' HG2' ' HB2' ' A' ' 24' ' ' ALA . 6.1 ttm -60.14 -27.16 66.85 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.678 -0.237 . . . . 0.0 111.417 -179.34 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.629 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -49.9 -26.54 4.21 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-O 121.458 0.647 . . . . 0.0 109.727 178.642 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.44 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.92 -6.76 3.11 Favored 'General case' 0 CA--C 1.532 0.282 0 CA-C-N 115.087 -0.96 . . . . 0.0 111.541 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.753 ' SG ' HD21 ' A' ' 7' ' ' LEU . 2.3 m -112.23 41.87 1.9 Allowed 'General case' 0 C--O 1.233 0.185 0 CA-C-O 120.856 0.36 . . . . 0.0 110.714 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.412 ' HB2' ' HG2' ' A' ' 20' ' ' MET . . . -102.72 37.26 1.97 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.092 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 1.2 ptmm? . . . . . 0 C--O 1.249 1.048 0 CA-C-O 118.302 -0.856 . . . . 1.0 110.904 -179.967 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.383 0 CA-C-O 121.292 0.568 . . . . 0.0 111.171 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.776 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -53.6 -24.79 10.09 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.569 0 CA-C-N 115.18 -0.918 . . . . 0.0 111.616 -179.838 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m -72.28 -31.18 65.52 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.311 -0.404 . . . . 0.0 110.515 179.601 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.8 15.99 23.13 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.986 -0.552 . . . . 0.0 111.264 179.713 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.4 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 49.1 t -54.64 141.33 32.27 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.87 0.367 . . . . 0.0 110.844 179.865 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.68 -27.7 16.39 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.14 -0.482 . . . . 0.0 111.625 -179.488 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.634 HD12 ' N ' ' A' ' 8' ' ' SER . 0.7 OUTLIER -93.04 175.64 6.71 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 120.852 0.358 . . . . 0.0 111.125 -179.609 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.634 ' N ' HD12 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -53.69 -171.38 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.074 -0.512 . . . . 0.0 111.568 -179.596 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 7.3 mttp -50.86 140.81 14.43 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.064 -0.516 . . . . 0.0 111.082 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.7 m -121.87 -42.2 2.41 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.01 -179.815 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -135.03 129.81 34.68 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.28 -0.418 . . . . 0.0 111.175 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.11 29.18 3.62 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.092 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.89 29.04 0.18 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.2 -0.455 . . . . 0.0 111.113 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.53 30.56 12.82 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.293 -0.412 . . . . 0.0 111.213 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -81.96 72.36 9.01 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.499 179.769 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.776 HG22 HG12 ' A' ' 2' ' ' VAL . 38.9 t -60.02 -44.43 94.77 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.368 0 CA-C-N 115.935 -0.575 . . . . 0.0 111.429 -179.613 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.412 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.14 -43.6 70.66 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.452 -0.34 . . . . 0.0 110.869 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.736 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.6 -29.88 71.06 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.296 0.57 . . . . 0.0 109.824 178.858 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.572 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.4 t60 -76.76 -57.54 3.79 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.263 -0.88 . . . . 0.0 111.177 179.366 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -60.08 -27.12 66.73 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.59 -0.277 . . . . 0.0 111.404 -179.373 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.736 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.19 -26.52 4.69 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.246 0.546 . . . . 0.0 109.607 178.622 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -132.63 -6.68 3.24 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.201 -0.909 . . . . 0.0 111.617 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.572 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 3.0 m -112.41 60.22 0.63 Allowed 'General case' 0 C--O 1.231 0.119 0 CA-C-O 120.864 0.364 . . . . 0.0 110.81 179.949 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -99.45 35.67 1.91 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.066 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.068 0 CA-C-O 118.184 -0.913 . . . . 1.0 110.942 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.381 0 CA-C-O 121.307 0.575 . . . . 0.0 111.113 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.684 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.4 p -57.44 -22.09 16.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 CA-C-N 115.253 -0.885 . . . . 0.0 111.603 -179.82 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 t -70.39 -37.38 74.5 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.702 179.848 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.25 17.5 23.89 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.305 179.905 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.474 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 41.9 t -60.09 139.91 57.19 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-O 120.869 0.366 . . . . 0.0 110.965 179.921 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.23 -33.35 19.34 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.772 179.712 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.439 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.14 96.38 6.61 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.852 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 1.4 m -46.48 164.45 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.494 -179.797 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 61.01 91.82 0.05 Allowed 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.936 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.476 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.3 m -137.26 11.79 3.03 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.49 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.476 ' HB2' ' O ' ' A' ' 10' ' ' CYS . . . 174.4 -39.65 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 120.891 0.377 . . . . 0.0 111.096 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.43 28.18 17.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.093 -0.503 . . . . 0.0 111.113 -179.874 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -158.02 27.35 0.26 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.253 -0.43 . . . . 0.0 111.219 179.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.87 30.97 18.35 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.358 -0.383 . . . . 0.0 111.235 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.424 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.1 OUTLIER -89.36 78.21 7.24 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.543 179.756 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.684 HG13 ' H ' ' A' ' 2' ' ' VAL . 38.5 t -62.84 -43.52 98.91 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.375 0 CA-C-N 115.963 -0.562 . . . . 0.0 111.319 -179.59 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.402 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.46 -42.95 79.05 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 120.748 0.308 . . . . 0.0 110.713 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.742 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.29 -28.24 69.59 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-O 121.141 0.496 . . . . 0.0 109.688 178.856 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.582 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -76.76 -58.32 3.35 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.343 -0.844 . . . . 0.0 111.246 179.387 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 1.2 ttm -59.84 -27.69 66.86 Favored 'General case' 0 C--N 1.329 -0.308 0 C-N-CA 121.02 -0.272 . . . . 0.0 111.372 -179.296 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.742 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.28 -26.02 4.34 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-O 121.315 0.578 . . . . 0.0 109.686 178.651 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.45 -6.05 2.93 Favored 'General case' 0 CA--C 1.532 0.279 0 CA-C-N 115.297 -0.865 . . . . 0.0 111.706 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.582 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.8 m -112.21 59.44 0.63 Allowed 'General case' 0 N--CA 1.455 -0.175 0 CA-C-O 120.937 0.399 . . . . 0.0 110.816 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -122.38 65.55 0.94 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.131 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 8.8 pttt . . . . . 0 C--O 1.249 1.033 0 CA-C-O 118.247 -0.883 . . . . 1.0 110.871 -179.922 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.347 0 CA-C-O 121.33 0.586 . . . . 0.0 111.104 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.754 HG12 HG22 ' A' ' 16' ' ' VAL . 5.2 p -53.47 -24.81 9.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 CA-C-N 115.165 -0.925 . . . . 0.0 111.646 -179.869 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 3.6 m -71.96 -31.52 66.39 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.263 -0.426 . . . . 0.0 110.485 179.642 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -108.43 15.88 23.54 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.993 -0.549 . . . . 0.0 111.265 179.775 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.405 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 48.8 t -54.96 141.58 33.22 Favored 'General case' 0 C--N 1.333 -0.137 0 CA-C-O 120.858 0.361 . . . . 0.0 110.843 179.888 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -93.95 -27.95 16.07 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.573 -179.558 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.57 HD12 ' N ' ' A' ' 8' ' ' SER . 0.7 OUTLIER -93.19 173.85 7.52 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 120.854 0.359 . . . . 0.0 111.177 -179.686 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . 0.57 ' N ' HD12 ' A' ' 7' ' ' LEU . 1.1 m -52.03 -175.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.077 -0.51 . . . . 0.0 111.632 -179.613 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 39.5 mtpt -49.02 137.56 12.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.115 -0.493 . . . . 0.0 111.097 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . . . . . . . . . 1.8 m -116.82 -39.18 3.31 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.111 -179.84 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . . . . . . . . . . . -138.23 130.56 28.95 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.16 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -98.12 29.56 3.46 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.171 -0.468 . . . . 0.0 111.025 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -159.13 28.96 0.21 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.138 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 64.42 30.62 13.05 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.221 179.931 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -81.38 72.01 8.4 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.498 179.705 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.754 HG22 HG12 ' A' ' 2' ' ' VAL . 38.1 t -60.8 -44.4 97.44 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.377 0 CA-C-N 115.885 -0.598 . . . . 0.0 111.458 -179.604 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.412 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -54.2 -43.62 70.91 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-O 120.782 0.325 . . . . 0.0 110.859 -179.908 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.738 ' O ' HG22 ' A' ' 21' ' ' THR . . . -63.83 -29.99 71.13 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.2 0.524 . . . . 0.0 109.773 178.878 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.568 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.3 t60 -76.56 -57.41 3.88 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.22 -0.9 . . . . 0.0 111.223 179.42 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -60.15 -27.35 67.01 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.541 -0.299 . . . . 0.0 111.415 -179.31 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.738 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.2 t -50.35 -26.15 4.6 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 121.309 0.576 . . . . 0.0 109.655 178.704 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.444 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.5 p-80 -133.21 -5.76 3.02 Favored 'General case' 0 CA--C 1.533 0.293 0 CA-C-N 115.236 -0.893 . . . . 0.0 111.705 -179.916 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.568 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 2.2 m -112.51 113.31 25.42 Favored 'General case' 0 N--CA 1.457 -0.107 0 CA-C-O 120.86 0.362 . . . . 0.0 110.94 -179.902 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -160.5 37.26 0.16 Allowed 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.094 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.045 0 CA-C-O 118.262 -0.875 . . . . 1.0 110.917 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 1.406 0 CA-C-O 121.255 0.55 . . . . 0.0 111.167 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' VAL . . . . . 0.693 ' H ' HG13 ' A' ' 16' ' ' VAL . 4.5 p -57.53 -21.9 16.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 CA-C-N 115.3 -0.864 . . . . 0.0 111.595 -179.822 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.6 m -70.65 -37.08 73.7 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 120.866 0.365 . . . . 0.0 110.764 179.779 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -105.59 17.68 23.43 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.119 -0.491 . . . . 0.0 111.258 179.847 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.475 ' HB2' ' CE1' ' A' ' 19' ' ' HIS . 42.5 t -59.99 139.6 57.32 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-O 120.887 0.375 . . . . 0.0 110.981 179.866 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -86.34 -33.7 20.49 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.757 179.758 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.41 HD21 ' SG ' ' A' ' 23' ' ' CYS . 1.1 pp -104.31 95.73 6.15 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.837 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 15.2 m -46.84 163.73 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.442 -179.719 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . . . . . . . . . 11.0 mmpt? 62.09 89.54 0.08 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.134 -0.484 . . . . 0.0 110.914 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' CYS . . . . . 0.426 ' O ' ' HB2' ' A' ' 11' ' ' ALA . 1.3 m -134.47 8.96 3.67 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.523 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.695 ' HB1' ' HB2' ' A' ' 15' ' ' ASN . . . 177.35 -39.37 0.01 OUTLIER 'General case' 0 C--N 1.332 -0.167 0 CA-C-O 120.924 0.392 . . . . 0.0 111.103 179.915 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . 61.55 28.46 17.72 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.082 -179.92 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -157.5 26.95 0.29 Allowed 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.244 -0.434 . . . . 0.0 111.231 -179.931 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 61.54 30.82 18.89 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 116.305 -0.407 . . . . 0.0 111.265 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.695 ' HB2' ' HB1' ' A' ' 11' ' ' ALA . 0.6 OUTLIER -89.95 78.98 6.67 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.509 179.783 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.693 HG13 ' H ' ' A' ' 2' ' ' VAL . 37.4 t -63.2 -43.44 98.79 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.353 0 CA-C-N 116.04 -0.527 . . . . 0.0 111.359 -179.622 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.405 ' O ' ' HB ' ' A' ' 21' ' ' THR . . . -56.22 -43.01 78.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.449 -0.342 . . . . 0.0 110.81 179.92 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.71 ' O ' HG22 ' A' ' 21' ' ' THR . . . -64.14 -28.09 69.53 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 121.308 0.575 . . . . 0.0 109.779 178.819 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . 0.583 ' CE1' ' CB ' ' A' ' 23' ' ' CYS . 4.5 t60 -77.39 -58.2 3.41 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.292 -0.867 . . . . 0.0 111.268 179.43 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -59.68 -28.02 66.91 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.578 -0.283 . . . . 0.0 111.399 -179.211 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.71 HG22 ' O ' ' A' ' 18' ' ' ALA . 1.1 t -50.1 -25.99 4.03 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-O 121.337 0.589 . . . . 0.0 109.781 178.697 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' HIS . . . . . 0.454 ' CD2' ' O ' ' A' ' 19' ' ' HIS . 2.4 p-80 -133.65 -5.62 2.87 Favored 'General case' 0 CA--C 1.532 0.264 0 CA-C-N 115.16 -0.927 . . . . 0.0 111.726 -179.865 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.583 ' CB ' ' CE1' ' A' ' 19' ' ' HIS . 1.7 m -112.25 114.94 28.0 Favored 'General case' 0 C--O 1.232 0.149 0 CA-C-O 120.839 0.352 . . . . 0.0 110.854 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -161.3 36.99 0.14 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.033 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.072 0 CA-C-O 118.233 -0.889 . . . . 1.0 110.89 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_