data_1a93_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 1a93 _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.114 . . . . . . . . 6.9299999999999997 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 65.7 m -76.29 122.74 24.86 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.074 0.464 . . . . 5.4299999999999997 110.363 . -57.695 163.066 169.886 104.174 2.02 104.174 122.609 -79.509 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -105.2 -48.02 1.1 Allowed Glycine 0 CA--C 1.524 0.639 0 N-CA-C 110.798 -0.921 . . . . 4.3399999999999999 110.798 179.916 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -138.05 33.73 2.22 Favored Glycine 0 CA--C 1.525 0.656 0 N-CA-C 110.765 -0.934 . . . . 3.6800000000000002 110.765 179.934 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.5 t -71.87 -43.88 68.22 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-O 121.079 0.466 . . . . 3.0899999999999999 110.359 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 46.0 mt-30 -63.29 -43.95 96.42 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.828 -0.624 . . . . 4.1799999999999997 110.46 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.27 -46.36 89.14 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.851 -0.613 . . . . 3.23 110.405 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.5 mt-10 -67.28 -39.84 86.07 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.85 -0.614 . . . . 3.3300000000000001 110.382 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 16.6 tt0 -68.55 -42.06 78.94 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.862 -0.608 . . . . 2.0699999999999998 110.378 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 19.8 tt0 -62.0 -33.68 74.77 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.83 -0.623 . . . . 4.04 110.489 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt -76.85 -39.06 52.52 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.839 -0.619 . . . . 4.2599999999999998 110.446 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 16.7 mt -61.75 -40.7 96.04 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.85 -0.614 . . . . 1.6699999999999999 110.431 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 11.4 mt -65.69 -54.75 24.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.81 -0.632 . . . . 2.1099999999999999 110.215 179.922 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.5 m -59.04 -37.84 77.93 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.881 -0.6 . . . . 3.0600000000000001 110.687 -179.557 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 21.9 tt0 -69.65 -40.51 76.45 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.904 -0.589 . . . . 2.9700000000000002 110.258 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -68.0 -43.74 78.18 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.833 -0.621 . . . . 2.3100000000000001 110.291 179.929 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -62.05 -33.1 73.76 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.763 -0.653 . . . . 2.6600000000000001 110.317 179.836 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.7 tt -62.44 -44.83 95.48 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.804 -0.635 . . . . 3.2799999999999998 110.205 179.79 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 5.0 mt -67.21 -33.02 74.48 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.784 -0.643 . . . . 1.96 110.21 179.781 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 36.6 mtp180 -63.88 -39.79 95.03 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.783 -0.644 . . . . 3.6499999999999999 110.321 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 11.9 tttm -64.42 -36.2 83.39 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.829 -0.623 . . . . 4.4299999999999997 110.327 179.921 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.7 ttt85 -73.29 -34.57 65.84 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.769 -0.65 . . . . 3.3100000000000001 110.431 179.876 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.2 ttt-85 -62.12 -34.33 76.13 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.808 -0.633 . . . . 3.4700000000000002 110.413 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -71.92 -43.88 64.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.802 -0.636 . . . . 3.0800000000000001 110.418 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 41.9 mt-30 -64.3 -43.55 94.4 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.889 -0.596 . . . . 2.8399999999999999 110.398 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 51.3 mt -64.45 -40.9 96.61 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.825 -0.625 . . . . 1.5900000000000001 110.398 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 30.2 tttt -73.24 -32.63 64.85 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.799 -0.637 . . . . 4.4800000000000004 110.398 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 15.3 m-70 -62.14 -50.67 70.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.882 -0.599 . . . . 3.0 110.489 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 30.9 mttt -61.67 -34.6 76.02 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.907 -0.588 . . . . 3.4100000000000001 110.435 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.2 tt -74.41 -39.18 62.81 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.811 -0.631 . . . . 3.2400000000000002 110.355 179.886 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -73.15 -47.59 42.67 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.762 -0.654 . . . . 4.5599999999999996 110.447 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 33.5 tt0 -61.74 -35.71 78.88 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.849 -0.614 . . . . 4.9400000000000004 110.467 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.5 mt -134.01 122.31 22.84 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.879 -0.601 . . . . 5.9199999999999999 110.429 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.369 0 O-C-N 119.885 -1.76 . . . . 5.04 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.129 . . . . . . . . 6.1299999999999999 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 23.7 m -89.07 -51.43 5.6 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.049 0.452 . . . . 4.7000000000000002 110.382 . -79.509 122.609 169.886 104.174 2.02 104.174 163.066 -57.695 1 1 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 128.2 -92.22 0.35 Allowed Glycine 0 CA--C 1.525 0.69 0 N-CA-C 110.853 -0.899 . . . . 4.3899999999999997 110.853 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -108.2 75.89 0.22 Allowed Glycine 0 CA--C 1.525 0.657 0 N-CA-C 110.821 -0.912 . . . . 3.3599999999999999 110.821 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 25.1 mtp -76.5 -64.36 1.13 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.082 0.468 . . . . 4.5700000000000003 110.526 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 49.3 mtp180 -70.93 -31.48 68.1 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.823 -0.626 . . . . 5.2400000000000002 110.622 -179.882 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 36.0 mtt180 -61.0 -56.4 21.5 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.954 -0.566 . . . . 5.0300000000000002 110.51 -179.893 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 35.2 mttm -61.79 -42.02 98.47 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.826 -0.625 . . . . 3.25 110.491 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 53.1 m-20 -61.74 -40.93 96.84 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.834 -0.621 . . . . 1.71 110.507 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -62.69 -47.44 83.61 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.848 -0.614 . . . . 2.0899999999999999 110.395 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -63.2 -36.01 82.22 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.842 -0.617 . . . . 2.21 110.396 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 46.0 m-70 -63.1 -49.01 76.13 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.836 -0.62 . . . . 1.27 110.405 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 38.5 mt-30 -62.02 -41.99 98.68 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.573 -0.74 . . . . 2.4100000000000001 110.466 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.7 tt0 -62.22 -52.1 65.12 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.878 -0.601 . . . . 2.5600000000000001 110.406 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -61.27 -40.35 93.79 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.954 -0.566 . . . . 1.78 110.27 179.847 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 19.7 mt -62.17 -74.01 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.722 -0.672 . . . . 2.1800000000000002 110.026 179.646 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.2 -29.53 1.62 Allowed 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.17 -0.923 . . . . 1.51 111.731 -178.317 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -74.14 -37.65 64.0 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.97 -0.559 . . . . 1.55 110.301 179.845 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 16.8 mt -66.24 -45.52 80.32 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.725 -0.67 . . . . 1.8700000000000001 110.416 179.89 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 51.6 mttt -61.94 -34.87 76.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.742 -0.663 . . . . 2.9300000000000002 110.545 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -68.48 -39.83 81.19 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.903 -0.589 . . . . 4.2800000000000002 110.331 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 9.2 mm100 -71.82 -44.92 63.1 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.847 -0.615 . . . . 2.02 110.302 179.893 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -64.75 -32.84 74.7 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.831 -0.622 . . . . 1.48 110.427 179.897 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.7 -57.29 12.51 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.872 -0.604 . . . . 1.3600000000000001 110.462 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.0 mp -62.29 -32.63 73.38 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.846 -0.616 . . . . 2.4399999999999999 110.401 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 22.7 mt -67.16 -58.71 4.35 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.837 -0.619 . . . . 1.75 110.461 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.3 tt0 -57.62 -43.85 85.1 Favored 'General case' 0 N--CA 1.464 0.235 0 CA-C-N 115.826 -0.624 . . . . 2.3100000000000001 110.671 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 21.1 tt0 -56.45 -30.75 63.25 Favored 'General case' 0 N--CA 1.465 0.287 0 CA-C-N 115.78 -0.646 . . . . 2.6600000000000001 110.811 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -90.39 -33.84 15.88 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.961 -0.563 . . . . 2.6699999999999999 110.261 179.823 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 45.6 t -71.64 -32.63 46.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.658 -0.701 . . . . 1.3999999999999999 110.311 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 11.8 ttt180 -65.74 -37.67 87.02 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.949 -0.569 . . . . 4.3600000000000003 110.424 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.37 -32.58 66.57 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.842 -0.617 . . . . 1.74 110.376 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.3 mp -102.64 85.21 2.54 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.895 -0.593 . . . . 3.1299999999999999 110.46 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.367 0 O-C-N 119.871 -1.768 . . . . 2.7400000000000002 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.114 . . . . . . . . 6.5 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 65.7 m -76.29 122.74 24.86 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.074 0.464 . . . . 5.0499999999999998 110.363 . -57.695 163.066 169.886 104.174 2.02 104.174 122.609 -79.509 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -105.2 -48.02 1.1 Allowed Glycine 0 CA--C 1.524 0.639 0 N-CA-C 110.798 -0.921 . . . . 4.0199999999999996 110.798 179.916 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -138.05 33.73 2.22 Favored Glycine 0 CA--C 1.525 0.656 0 N-CA-C 110.765 -0.934 . . . . 3.3500000000000001 110.765 179.934 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.5 t -71.87 -43.88 68.22 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-O 121.079 0.466 . . . . 2.6200000000000001 110.359 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 46.0 mt-30 -63.29 -43.95 96.42 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.828 -0.624 . . . . 3.7400000000000002 110.46 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.27 -46.36 89.14 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.851 -0.613 . . . . 2.8799999999999999 110.405 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.5 mt-10 -67.28 -39.84 86.07 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.85 -0.614 . . . . 3.3300000000000001 110.382 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 16.6 tt0 -68.55 -42.06 78.94 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.862 -0.608 . . . . 2.0699999999999998 110.378 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.566 ' HA ' HD12 ' A' ' 14' ' ' ILE . 19.8 tt0 -62.0 -33.68 74.77 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.83 -0.623 . . . . 3.5800000000000001 110.489 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt -76.85 -39.06 52.52 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.839 -0.619 . . . . 3.8799999999999999 110.446 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.435 HD22 ' HB3' ' B' ' 13' ' ' HIS . 16.7 mt -61.75 -40.7 96.04 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.85 -0.614 . . . . 1.6699999999999999 110.431 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.566 HD12 ' HA ' ' A' ' 11' ' ' GLN . 11.4 mt -65.69 -54.75 24.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.81 -0.632 . . . . 1.79 110.215 179.922 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.5 m -59.04 -37.84 77.93 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.881 -0.6 . . . . 2.6699999999999999 110.687 -179.557 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 21.9 tt0 -69.65 -40.51 76.45 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.904 -0.589 . . . . 2.9700000000000002 110.258 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -68.0 -43.74 78.18 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.833 -0.621 . . . . 2.3100000000000001 110.291 179.929 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -62.05 -33.1 73.76 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.763 -0.653 . . . . 2.6600000000000001 110.317 179.836 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.476 HD23 ' O ' ' A' ' 19' ' ' LEU . 1.7 tt -62.44 -44.83 95.48 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.804 -0.635 . . . . 2.8999999999999999 110.205 179.79 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.414 HD21 ' HG2' ' B' ' 21' ' ' LYS . 5.0 mt -67.21 -33.02 74.48 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.784 -0.643 . . . . 1.8200000000000001 110.21 179.781 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 36.6 mtp180 -63.88 -39.79 95.03 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.783 -0.644 . . . . 3.25 110.321 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 11.9 tttm -64.42 -36.2 83.39 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.829 -0.623 . . . . 4.0099999999999998 110.327 179.921 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.7 ttt85 -73.29 -34.57 65.84 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.769 -0.65 . . . . 2.73 110.431 179.876 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.2 ttt-85 -62.12 -34.33 76.13 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.808 -0.633 . . . . 3.04 110.413 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -71.92 -43.88 64.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.802 -0.636 . . . . 3.0800000000000001 110.418 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 41.9 mt-30 -64.3 -43.55 94.4 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.889 -0.596 . . . . 2.8399999999999999 110.398 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 51.3 mt -64.45 -40.9 96.61 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.825 -0.625 . . . . 1.5900000000000001 110.398 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 30.2 tttt -73.24 -32.63 64.85 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.799 -0.637 . . . . 4.0099999999999998 110.398 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 8.7 m170 -62.14 -50.67 70.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.882 -0.599 . . . . 2.7799999999999998 110.489 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 30.9 mttt -61.67 -34.6 76.02 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.907 -0.588 . . . . 2.9900000000000002 110.435 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.558 HD23 ' O ' ' A' ' 31' ' ' LEU . 1.2 tt -74.41 -39.18 62.81 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.811 -0.631 . . . . 3.02 110.355 179.886 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -73.15 -47.59 42.67 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.762 -0.654 . . . . 4.5599999999999996 110.447 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 33.5 tt0 -61.74 -35.71 78.88 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.849 -0.614 . . . . 4.4299999999999997 110.467 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.5 mt -134.01 122.31 22.84 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.879 -0.601 . . . . 5.5800000000000001 110.429 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.369 0 O-C-N 119.885 -1.76 . . . . 4.5499999999999998 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.129 . . . . . . . . 5.7199999999999998 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 23.7 m -89.07 -51.43 5.6 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.049 0.452 . . . . 4.4699999999999998 110.382 . -79.509 122.609 169.886 104.174 2.02 104.174 163.066 -57.695 1 1 . 1 . 001 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 128.2 -92.22 0.35 Allowed Glycine 0 CA--C 1.525 0.69 0 N-CA-C 110.853 -0.899 . . . . 4.0199999999999996 110.853 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -108.2 75.89 0.22 Allowed Glycine 0 CA--C 1.525 0.657 0 N-CA-C 110.821 -0.912 . . . . 3.1800000000000002 110.821 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 25.1 mtp -76.5 -64.36 1.13 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.082 0.468 . . . . 4.0499999999999998 110.526 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 49.3 mtp180 -70.93 -31.48 68.1 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.823 -0.626 . . . . 4.6600000000000001 110.622 -179.882 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 36.0 mtt180 -61.0 -56.4 21.5 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.954 -0.566 . . . . 4.54 110.51 -179.893 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 35.2 mttm -61.79 -42.02 98.47 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.826 -0.625 . . . . 2.8700000000000001 110.491 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 53.1 m-20 -61.74 -40.93 96.84 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.834 -0.621 . . . . 1.52 110.507 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -62.69 -47.44 83.61 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.848 -0.614 . . . . 2.0899999999999999 110.395 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -63.2 -36.01 82.22 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.842 -0.617 . . . . 1.6299999999999999 110.396 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.435 ' HB3' HD22 ' A' ' 13' ' ' LEU . 16.6 m80 -63.1 -49.01 76.13 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.836 -0.62 . . . . 1.05 110.405 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 38.5 mt-30 -62.02 -41.99 98.68 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.573 -0.74 . . . . 2.0099999999999998 110.466 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.7 tt0 -62.22 -52.1 65.12 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.878 -0.601 . . . . 2.1600000000000001 110.406 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -61.27 -40.35 93.79 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.954 -0.566 . . . . 1.78 110.27 179.847 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.514 HG22 ' N ' ' B' ' 18' ' ' ASP . 19.7 mt -62.17 -74.01 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.722 -0.672 . . . . 1.5900000000000001 110.026 179.646 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.514 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.2 -29.53 1.62 Allowed 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.17 -0.923 . . . . 1.51 111.731 -178.317 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -74.14 -37.65 64.0 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.97 -0.559 . . . . 1.55 110.301 179.845 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 16.8 mt -66.24 -45.52 80.32 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.725 -0.67 . . . . 1.3999999999999999 110.416 179.89 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.414 ' HG2' HD21 ' A' ' 20' ' ' LEU . 51.6 mttt -61.94 -34.87 76.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.742 -0.663 . . . . 2.5600000000000001 110.545 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -68.48 -39.83 81.19 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.903 -0.589 . . . . 3.73 110.331 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 9.2 mm100 -71.82 -44.92 63.1 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.847 -0.615 . . . . 2.02 110.302 179.893 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -64.75 -32.84 74.7 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.831 -0.622 . . . . 1.48 110.427 179.897 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.7 -57.29 12.51 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.872 -0.604 . . . . 0.78000000000000003 110.462 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.0 mp -62.29 -32.63 73.38 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.846 -0.616 . . . . 1.8799999999999999 110.401 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.848 ' O ' HG23 ' B' ' 31' ' ' VAL . 22.7 mt -67.16 -58.71 4.35 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.837 -0.619 . . . . 1.1899999999999999 110.461 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.3 tt0 -57.62 -43.85 85.1 Favored 'General case' 0 N--CA 1.464 0.235 0 CA-C-N 115.826 -0.624 . . . . 2.3100000000000001 110.671 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 21.1 tt0 -56.45 -30.75 63.25 Favored 'General case' 0 N--CA 1.465 0.287 0 CA-C-N 115.78 -0.646 . . . . 2.1699999999999999 110.811 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -90.39 -33.84 15.88 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.961 -0.563 . . . . 2.1499999999999999 110.261 179.823 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.848 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.6 t -71.64 -32.63 46.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.658 -0.701 . . . . 0.84999999999999998 110.311 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 11.8 ttt180 -65.74 -37.67 87.02 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.949 -0.569 . . . . 3.8399999999999999 110.424 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.37 -32.58 66.57 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.842 -0.617 . . . . 1.74 110.376 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.3 mp -102.64 85.21 2.54 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.895 -0.593 . . . . 2.5499999999999998 110.46 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.367 0 O-C-N 119.871 -1.768 . . . . 2.2400000000000002 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.114 . . . . . . . . 6.5 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 65.7 m -76.29 122.74 24.86 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.074 0.464 . . . . 5.0499999999999998 110.363 . -57.695 163.066 169.886 104.174 2.02 104.174 122.609 -79.509 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -105.2 -48.02 1.1 Allowed Glycine 0 CA--C 1.524 0.639 0 N-CA-C 110.798 -0.921 . . . . 4.0199999999999996 110.798 179.916 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -138.05 33.73 2.22 Favored Glycine 0 CA--C 1.525 0.656 0 N-CA-C 110.765 -0.934 . . . . 3.3500000000000001 110.765 179.934 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.5 t -71.87 -43.88 68.22 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-O 121.079 0.466 . . . . 2.6200000000000001 110.359 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 46.0 mt-30 -63.29 -43.95 96.42 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.828 -0.624 . . . . 3.7400000000000002 110.46 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.27 -46.36 89.14 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.851 -0.613 . . . . 2.8799999999999999 110.405 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.5 mt-10 -67.28 -39.84 86.07 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.85 -0.614 . . . . 3.3300000000000001 110.382 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 16.6 tt0 -68.55 -42.06 78.94 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.862 -0.608 . . . . 2.0699999999999998 110.378 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.566 ' HA ' HD12 ' A' ' 14' ' ' ILE . 19.8 tt0 -62.0 -33.68 74.77 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.83 -0.623 . . . . 3.5800000000000001 110.489 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt -76.85 -39.06 52.52 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.839 -0.619 . . . . 3.8799999999999999 110.446 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.435 HD22 ' HB3' ' B' ' 13' ' ' HIS . 16.7 mt -61.75 -40.7 96.04 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.85 -0.614 . . . . 1.6699999999999999 110.431 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.566 HD12 ' HA ' ' A' ' 11' ' ' GLN . 11.4 mt -65.69 -54.75 24.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.81 -0.632 . . . . 1.79 110.215 179.922 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.5 m -59.04 -37.84 77.93 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.881 -0.6 . . . . 2.6699999999999999 110.687 -179.557 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 21.9 tt0 -69.65 -40.51 76.45 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.904 -0.589 . . . . 2.9700000000000002 110.258 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -68.0 -43.74 78.18 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.833 -0.621 . . . . 2.3100000000000001 110.291 179.929 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -62.05 -33.1 73.76 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.763 -0.653 . . . . 2.6600000000000001 110.317 179.836 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.476 HD23 ' O ' ' A' ' 19' ' ' LEU . 1.7 tt -62.44 -44.83 95.48 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.804 -0.635 . . . . 2.8999999999999999 110.205 179.79 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.414 HD21 ' HG2' ' B' ' 21' ' ' LYS . 5.0 mt -67.21 -33.02 74.48 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.784 -0.643 . . . . 1.8200000000000001 110.21 179.781 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 36.6 mtp180 -63.88 -39.79 95.03 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.783 -0.644 . . . . 3.25 110.321 179.919 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 11.9 tttm -64.42 -36.2 83.39 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.829 -0.623 . . . . 4.0099999999999998 110.327 179.921 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.7 ttt85 -73.29 -34.57 65.84 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.769 -0.65 . . . . 2.73 110.431 179.876 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.2 ttt-85 -62.12 -34.33 76.13 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.808 -0.633 . . . . 3.04 110.413 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -71.92 -43.88 64.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.802 -0.636 . . . . 3.0800000000000001 110.418 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 41.9 mt-30 -64.3 -43.55 94.4 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.889 -0.596 . . . . 2.8399999999999999 110.398 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 51.3 mt -64.45 -40.9 96.61 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.825 -0.625 . . . . 1.5900000000000001 110.398 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 30.2 tttt -73.24 -32.63 64.85 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.799 -0.637 . . . . 4.0099999999999998 110.398 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 15.3 m-70 -62.14 -50.67 70.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.882 -0.599 . . . . 2.7799999999999998 110.489 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 30.9 mttt -61.67 -34.6 76.02 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.907 -0.588 . . . . 2.9900000000000002 110.435 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.558 HD23 ' O ' ' A' ' 31' ' ' LEU . 1.2 tt -74.41 -39.18 62.81 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.811 -0.631 . . . . 3.02 110.355 179.886 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -73.15 -47.59 42.67 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.762 -0.654 . . . . 4.5599999999999996 110.447 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 33.5 tt0 -61.74 -35.71 78.88 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.849 -0.614 . . . . 4.4299999999999997 110.467 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.5 mt -134.01 122.31 22.84 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.879 -0.601 . . . . 5.5800000000000001 110.429 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.369 0 O-C-N 119.885 -1.76 . . . . 4.5499999999999998 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.129 . . . . . . . . 5.7199999999999998 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 23.7 m -89.07 -51.43 5.6 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.049 0.452 . . . . 4.4699999999999998 110.382 . -79.509 122.609 169.886 104.174 2.02 104.174 163.066 -57.695 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 128.2 -92.22 0.35 Allowed Glycine 0 CA--C 1.525 0.69 0 N-CA-C 110.853 -0.899 . . . . 4.0199999999999996 110.853 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -108.2 75.89 0.22 Allowed Glycine 0 CA--C 1.525 0.657 0 N-CA-C 110.821 -0.912 . . . . 3.1800000000000002 110.821 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 25.1 mtp -76.5 -64.36 1.13 Allowed 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 121.082 0.468 . . . . 4.0499999999999998 110.526 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 49.3 mtp180 -70.93 -31.48 68.1 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.823 -0.626 . . . . 4.6600000000000001 110.622 -179.882 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 36.0 mtt180 -61.0 -56.4 21.5 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.954 -0.566 . . . . 4.54 110.51 -179.893 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 35.2 mttm -61.79 -42.02 98.47 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.826 -0.625 . . . . 2.8700000000000001 110.491 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 53.1 m-20 -61.74 -40.93 96.84 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.834 -0.621 . . . . 1.52 110.507 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -62.69 -47.44 83.61 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.848 -0.614 . . . . 2.0899999999999999 110.395 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -63.2 -36.01 82.22 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.842 -0.617 . . . . 1.6299999999999999 110.396 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.435 ' HB3' HD22 ' A' ' 13' ' ' LEU . 46.0 m-70 -63.1 -49.01 76.13 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.836 -0.62 . . . . 1.05 110.405 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 38.5 mt-30 -62.02 -41.99 98.68 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.573 -0.74 . . . . 2.0099999999999998 110.466 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.7 tt0 -62.22 -52.1 65.12 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.878 -0.601 . . . . 2.1600000000000001 110.406 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.2 t70 -61.27 -40.35 93.79 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.954 -0.566 . . . . 1.78 110.27 179.847 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.514 HG22 ' N ' ' B' ' 18' ' ' ASP . 19.7 mt -62.17 -74.01 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.722 -0.672 . . . . 1.5900000000000001 110.026 179.646 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.514 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.2 -29.53 1.62 Allowed 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.17 -0.923 . . . . 1.51 111.731 -178.317 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -74.14 -37.65 64.0 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.97 -0.559 . . . . 1.55 110.301 179.845 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 16.8 mt -66.24 -45.52 80.32 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.725 -0.67 . . . . 1.3999999999999999 110.416 179.89 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.414 ' HG2' HD21 ' A' ' 20' ' ' LEU . 51.6 mttt -61.94 -34.87 76.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.742 -0.663 . . . . 2.5600000000000001 110.545 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -68.48 -39.83 81.19 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.903 -0.589 . . . . 3.73 110.331 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 9.2 mm100 -71.82 -44.92 63.1 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.847 -0.615 . . . . 2.02 110.302 179.893 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -64.75 -32.84 74.7 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.831 -0.622 . . . . 1.48 110.427 179.897 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.7 -57.29 12.51 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.872 -0.604 . . . . 0.78000000000000003 110.462 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.0 mp -62.29 -32.63 73.38 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.846 -0.616 . . . . 1.8799999999999999 110.401 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.848 ' O ' HG23 ' B' ' 31' ' ' VAL . 22.7 mt -67.16 -58.71 4.35 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.837 -0.619 . . . . 1.1899999999999999 110.461 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.3 tt0 -57.62 -43.85 85.1 Favored 'General case' 0 N--CA 1.464 0.235 0 CA-C-N 115.826 -0.624 . . . . 2.3100000000000001 110.671 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 21.1 tt0 -56.45 -30.75 63.25 Favored 'General case' 0 N--CA 1.465 0.287 0 CA-C-N 115.78 -0.646 . . . . 2.1699999999999999 110.811 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.6 tt0 -90.39 -33.84 15.88 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.961 -0.563 . . . . 2.1499999999999999 110.261 179.823 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.848 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.6 t -71.64 -32.63 46.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.658 -0.701 . . . . 0.84999999999999998 110.311 179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 11.8 ttt180 -65.74 -37.67 87.02 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.949 -0.569 . . . . 3.8399999999999999 110.424 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.37 -32.58 66.57 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.842 -0.617 . . . . 1.74 110.376 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.3 mp -102.64 85.21 2.54 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.895 -0.593 . . . . 2.5499999999999998 110.46 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.367 0 O-C-N 119.871 -1.768 . . . . 2.2400000000000002 . . . . . . . . . . 0 0 . 1 stop_ save_