data_2ncv_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 2ncv _Structure_validation_residue.Date_analyzed 2017-04-14 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 ' 1' ' ' ARG . . . . . . . . . . . . . 26.9 mmt-85 . . . . . 0 C--O 1.231 0.104 0 CA-C-O 120.825 0.345 . . . . 64.05 110.868 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -110.03 101.63 10.42 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.206 -0.452 . . . . 73.45 110.876 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -91.37 87.98 6.66 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.224 -0.444 . . . . 74.34 110.85 -179.861 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.434 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -120.02 95.84 3.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.162 -0.472 . . . . 73.41 111.141 179.902 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 42.2 p -64.5 -80.84 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.18 -0.464 . . . . 74.13 111.09 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -98.52 -32.87 11.24 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.216 -0.447 . . . . 62.11 111.144 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 6.0 tt -53.43 -20.88 3.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.201 -0.454 . . . . 75.14 111.16 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 7.8 t-160 -49.44 -25.81 2.86 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.142 -0.481 . . . . 72.11 110.865 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 3.6 m120 -71.54 -39.92 70.39 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.199 -0.455 . . . . 74.45 110.881 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.4 tp -77.26 -4.03 42.8 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.197 -0.456 . . . . 70.14 110.929 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 27.3 m-85 -111.48 -41.21 4.16 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.2 -0.454 . . . . 74.1 110.874 179.924 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -48.36 -25.54 1.65 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.174 -0.467 . . . . 73.35 110.875 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.8 tttt -108.29 -39.03 5.58 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.185 -0.461 . . . . 73.25 110.873 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -66.14 -50.52 63.7 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.234 -0.439 . . . . 65.13 110.928 179.908 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.9 t -105.05 23.8 13.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.159 -0.473 . . . . 71.21 111.138 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 3.4 p80 -50.61 -28.39 8.68 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.216 -0.447 . . . . 75.4 110.905 179.916 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.48 -28.59 69.94 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.151 -0.477 . . . . 75.2 110.87 -179.901 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.6 tp -104.84 -38.72 6.55 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.194 -0.457 . . . . 74.24 110.896 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -95.7 27.87 3.28 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.201 -0.454 . . . . 74.23 110.88 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.96 -29.78 30.97 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.142 -0.481 . . . . 73.23 110.915 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.0 ptm180 . . . . . 0 C--N 1.329 -0.306 0 CA-C-N 116.174 -0.466 . . . . 70.12 110.883 -179.938 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.761 0.315 . . . . 74.02 110.879 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -111.38 96.35 6.06 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.207 -0.451 . . . . 64.53 110.913 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.8 m -76.06 83.86 2.92 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.209 -0.451 . . . . 73.2 110.869 -179.807 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -121.3 95.49 3.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.152 -0.476 . . . . 74.15 111.193 179.933 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.0 t -82.98 -44.47 15.23 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.21 -0.45 . . . . 75.51 111.143 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.2 m -122.42 -38.47 2.67 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.172 -0.467 . . . . 75.41 111.132 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 2.8 tt -55.17 -19.82 5.53 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.35 0 CA-C-N 116.254 -0.43 . . . . 74.13 111.096 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 7.0 t-160 -51.26 -24.06 4.08 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.21 -0.45 . . . . 72.41 110.825 179.908 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -74.97 -40.2 60.87 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.21 -0.45 . . . . 72.41 110.86 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 18.3 tp -82.04 -0.55 44.9 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.203 -0.453 . . . . 64.44 110.906 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 16.9 m-85 -115.28 -42.96 3.11 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.202 -0.454 . . . . 65.24 110.863 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -47.49 -26.43 1.39 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.106 -0.497 . . . . 75.12 110.895 -179.925 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -107.56 -38.73 5.82 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.183 -0.462 . . . . 74.34 110.91 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.6 tm? -66.25 -50.74 62.73 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.253 -0.431 . . . . 72.14 110.921 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 9.7 t -104.36 23.8 12.59 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.206 -0.452 . . . . 74.11 111.126 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.3 p80 -50.56 -28.78 9.28 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.236 -0.438 . . . . 72.51 110.888 179.901 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.1 ptt180 -62.36 -29.1 70.23 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.209 -0.45 . . . . 73.21 110.857 -179.914 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.0 tp -102.92 -38.19 7.49 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.225 -0.443 . . . . 64.32 110.907 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -95.74 28.21 3.15 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.193 -0.458 . . . . 71.25 110.903 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.8 ptt180 -54.5 -27.27 36.87 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 73.43 110.893 -179.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.328 -0.336 0 CA-C-N 116.221 -0.445 . . . . 75.14 110.87 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.1 mmt180 . . . . . 0 C--O 1.231 0.107 0 CA-C-O 120.792 0.329 . . . . 74.23 110.869 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -101.95 100.98 11.32 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.191 -0.458 . . . . 75.1 110.92 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -91.33 87.71 6.57 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.196 -0.456 . . . . 63.22 110.876 -179.876 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.406 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -118.35 93.78 2.73 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.14 -0.482 . . . . 74.43 111.126 179.928 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -54.38 -76.45 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.158 -0.474 . . . . 73.22 111.184 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -109.88 -31.31 7.46 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.201 -0.454 . . . . 74.31 111.146 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 8.2 tt -51.16 -22.13 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.342 0 CA-C-N 116.233 -0.44 . . . . 73.52 111.131 179.893 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 18.8 t-160 -45.87 -30.08 1.59 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.123 -0.49 . . . . 75.52 110.822 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 40.4 m-80 -66.39 -46.39 76.81 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.271 -0.422 . . . . 75.23 110.887 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.3 tp -66.81 -13.75 61.88 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.188 -0.46 . . . . 74.2 110.943 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.406 ' HA ' ' HB3' ' A' ' 14' ' ' LEU . 43.6 m-85 -99.54 -41.06 7.53 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.194 -0.457 . . . . 64.05 110.893 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.53 -26.34 1.39 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.092 -0.504 . . . . 74.33 110.868 -179.889 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.4 mtpm? -107.09 -38.43 6.01 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.204 -0.453 . . . . 74.41 110.894 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.406 ' HB3' ' HA ' ' A' ' 11' ' ' PHE . 1.3 tm? -64.98 -50.85 64.71 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.177 -0.465 . . . . 75.25 110.897 179.935 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 13.1 t -108.66 28.28 8.56 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.217 -0.447 . . . . 74.22 111.155 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.3 t60 -52.8 -24.67 9.37 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.215 -0.448 . . . . 75.52 110.863 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.39 -26.61 66.54 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.167 -0.47 . . . . 75.54 110.844 -179.88 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.9 tp -105.62 -37.88 6.61 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.222 -0.444 . . . . 73.43 110.924 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -95.84 24.42 5.45 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.238 -0.437 . . . . 72.21 110.874 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 43.0 ptt85 -51.37 -31.6 22.84 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.103 -0.498 . . . . 75.43 110.847 -179.91 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 116.186 -0.461 . . . . 73.32 110.901 -179.907 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 7.3 mtt85 . . . . . 0 C--O 1.231 0.131 0 CA-C-O 120.812 0.339 . . . . 75.25 110.842 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -116.34 100.99 8.28 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.205 -0.452 . . . . 74.23 110.961 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.1 m -91.42 87.62 6.5 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.269 -0.423 . . . . 73.35 110.831 -179.795 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.401 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -118.17 93.65 2.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.107 -0.497 . . . . 73.54 111.093 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -54.37 -76.32 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.232 -0.44 . . . . 75.12 111.186 179.917 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -110.24 -31.3 7.37 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.229 -0.441 . . . . 72.32 111.101 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.6 tt -51.17 -22.15 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.204 -0.453 . . . . 73.51 111.115 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 19.1 t-160 -45.79 -30.14 1.55 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.199 -0.455 . . . . 75.14 110.833 179.887 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 9.8 m-80 -66.7 -46.62 74.99 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.217 -0.447 . . . . 74.32 110.882 -179.907 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.0 tp -66.49 -14.0 61.65 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.162 -0.472 . . . . 70.31 110.903 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.423 ' HA ' ' HB3' ' A' ' 14' ' ' LEU . 41.6 m-85 -99.53 -41.01 7.55 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.2 -0.454 . . . . 64.21 110.871 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.45 -26.28 1.31 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.155 -0.475 . . . . 75.11 110.883 -179.902 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 20.5 mtpt -107.32 -38.39 5.97 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.226 -0.443 . . . . 75.3 110.912 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.423 ' HB3' ' HA ' ' A' ' 11' ' ' PHE . 1.3 tm? -64.87 -50.87 64.89 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.199 -0.455 . . . . 65.11 110.93 179.909 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 12.7 t -107.73 28.77 7.86 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.183 -0.462 . . . . 75.44 111.13 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 7.9 t60 -52.44 -25.34 9.79 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.231 -0.44 . . . . 73.4 110.837 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 18.6 ptt180 -66.56 -26.96 67.38 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.191 -0.459 . . . . 75.31 110.859 -179.858 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.7 tp -105.5 -38.74 6.35 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.177 -0.465 . . . . 75.03 110.903 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -95.48 25.16 4.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 72.23 110.887 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.3 ptm180 -51.27 -30.95 19.49 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.169 -0.469 . . . . 73.12 110.874 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.6 mtt-85 . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 116.213 -0.449 . . . . 75.55 110.88 -179.989 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 7.1 mtp180 . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.795 0.331 . . . . 75.14 110.853 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -100.95 100.71 11.37 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.183 -0.462 . . . . 75.24 110.926 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -91.29 87.65 6.57 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.237 -0.438 . . . . 65.4 110.846 -179.788 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.402 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -118.28 93.63 2.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.145 -0.479 . . . . 73.22 111.15 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -76.2 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.181 -0.463 . . . . 62.54 111.112 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -110.86 -30.88 7.36 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.24 -0.437 . . . . 74.33 111.14 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 6.8 tt -51.39 -21.89 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.321 0 CA-C-N 116.205 -0.452 . . . . 74.54 111.119 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 19.3 t-160 -46.14 -29.83 1.69 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.213 -0.448 . . . . 73.25 110.848 179.907 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 19.7 m-20 -67.17 -46.86 72.71 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.227 -0.442 . . . . 71.52 110.874 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.9 tp -66.67 -13.6 61.44 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.151 -0.477 . . . . 71.34 110.901 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 34.8 m-85 -100.3 -40.12 7.68 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.223 -0.444 . . . . 74.11 110.858 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.28 -25.48 1.57 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.174 -0.466 . . . . 75.4 110.862 -179.895 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 tttp -108.1 -39.19 5.57 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.222 -0.444 . . . . 75.12 110.91 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.4 tm? -65.89 -50.49 64.31 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.235 -0.439 . . . . 74.55 110.909 179.906 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 9.4 t -105.66 24.3 12.46 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.181 -0.463 . . . . 75.44 111.152 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 16.6 p-80 -50.98 -28.04 9.01 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.224 -0.444 . . . . 74.22 110.832 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.37 -28.41 69.98 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.194 -0.457 . . . . 74.12 110.86 -179.881 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.4 tp -104.17 -41.16 5.89 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.204 -0.453 . . . . 74.13 110.929 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -95.54 28.86 2.79 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.169 -0.469 . . . . 72.33 110.847 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 10.1 ptm180 -51.7 -31.11 24.79 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 75.41 110.912 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.2 ptm180 . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.192 -0.458 . . . . 75.44 110.847 -179.916 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 30.9 mmt180 . . . . . 0 C--O 1.23 0.077 0 CA-C-O 120.821 0.343 . . . . 73.14 110.87 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -78.84 100.93 7.39 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.194 -0.457 . . . . 75.2 110.928 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.3 m -91.33 87.59 6.53 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.234 -0.439 . . . . 54.21 110.85 -179.842 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -117.82 93.62 2.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.152 -0.477 . . . . 73.43 111.134 179.914 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -54.49 -76.35 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.209 -0.45 . . . . 74.32 111.091 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -110.36 -31.08 7.42 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.226 -0.443 . . . . 73.52 111.167 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 6.9 tt -51.43 -21.96 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.348 0 CA-C-N 116.234 -0.439 . . . . 72.44 111.117 179.902 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 19.4 t-160 -45.96 -30.02 1.64 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.17 -0.468 . . . . 73.02 110.868 179.881 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 5.9 m120 -66.96 -46.97 73.05 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.199 -0.455 . . . . 75.2 110.874 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.4 tp -66.42 -13.84 61.31 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.153 -0.476 . . . . 72.34 110.903 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 36.6 m-85 -99.96 -40.18 7.79 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.198 -0.455 . . . . 72.51 110.879 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -48.21 -25.63 1.6 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.133 -0.485 . . . . 73.31 110.879 -179.925 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.9 tttt -107.88 -39.41 5.56 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.198 -0.456 . . . . 74.55 110.923 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.4 tm? -65.67 -50.53 64.6 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.201 -0.454 . . . . 74.33 110.959 179.874 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 9.3 t -106.02 24.87 11.7 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.18 -0.464 . . . . 73.54 111.104 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.4 p80 -50.96 -27.66 8.14 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.226 -0.443 . . . . 75.53 110.866 179.885 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.6 mtp180 -63.55 -28.13 69.73 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.179 -0.464 . . . . 73.41 110.897 -179.902 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.7 tp -105.12 -37.7 6.83 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.209 -0.451 . . . . 73.14 110.902 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -95.19 24.48 4.94 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.227 -0.442 . . . . 75.22 110.838 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -51.81 -31.21 26.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.172 -0.467 . . . . 74.43 110.87 -179.919 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 79.5 mtt-85 . . . . . 0 C--N 1.329 -0.326 0 CA-C-N 116.217 -0.447 . . . . 73.43 110.828 -179.874 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.5 ptm180 . . . . . 0 C--O 1.231 0.099 0 CA-C-O 120.788 0.327 . . . . 74.42 110.909 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -72.27 95.72 1.74 Allowed 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.184 -0.462 . . . . 73.24 110.927 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.4 p -75.83 84.16 2.78 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.223 -0.444 . . . . 74.21 110.869 -179.872 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -121.4 95.56 3.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.105 -0.498 . . . . 75.11 111.146 179.928 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.0 t -81.67 -44.81 16.63 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.21 -0.45 . . . . 75.25 111.134 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.2 m -122.75 -38.78 2.59 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.244 -0.435 . . . . 73.42 111.134 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 2.6 tt -54.76 -20.21 5.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.196 -0.456 . . . . 62.45 111.158 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 7.5 t-160 -49.81 -25.42 3.06 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.189 -0.46 . . . . 75.44 110.82 179.861 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 64.1 m-80 -73.66 -48.2 34.09 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.185 -0.461 . . . . 72.05 110.921 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.8 tp -69.16 -14.73 63.15 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.148 -0.478 . . . . 73.45 110.913 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 18.6 m-85 -100.45 -40.33 7.51 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.177 -0.465 . . . . 74.24 110.871 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -47.48 -26.61 1.43 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.164 -0.471 . . . . 74.22 110.877 -179.916 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.1 tttt -107.16 -39.42 5.72 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.201 -0.454 . . . . 65.04 110.878 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -65.6 -50.75 63.94 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.231 -0.441 . . . . 73.13 110.955 179.889 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 9.0 t -104.36 23.94 12.37 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.228 -0.442 . . . . 64.21 111.142 179.932 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -51.01 -28.5 10.18 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.241 -0.436 . . . . 74.23 110.846 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -62.9 -28.91 70.37 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.2 -0.455 . . . . 75.14 110.865 -179.898 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.7 tp -103.02 -34.5 8.89 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.187 -0.46 . . . . 70.15 110.92 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -95.74 23.38 6.26 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.147 -0.479 . . . . 71.44 110.845 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.3 ptm180 -52.94 -30.23 33.38 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.174 -0.467 . . . . 73.4 110.837 -179.893 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.3 ptt180 . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.182 -0.463 . . . . 74.53 110.924 -179.961 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 25.6 mtp180 . . . . . 0 N--CA 1.457 -0.082 0 CA-C-O 120.784 0.326 . . . . 74.34 110.851 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -102.68 95.42 6.2 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.198 -0.455 . . . . 62.03 110.936 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 9.1 m -75.36 86.54 2.53 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.228 -0.442 . . . . 75.21 110.846 -179.811 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.3 OUTLIER -121.28 96.59 4.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 116.082 -0.508 . . . . 73.31 111.127 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.2 t -83.05 -44.49 15.13 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.16 -0.473 . . . . 61.33 111.102 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.2 m -121.86 -39.17 2.65 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.249 -0.432 . . . . 71.34 111.164 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 2.6 tt -55.67 -18.53 4.86 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.348 0 CA-C-N 116.263 -0.426 . . . . 73.44 111.082 179.896 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 8.6 t-160 -50.47 -24.85 3.41 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.184 -0.462 . . . . 74.54 110.854 179.881 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -74.23 -40.27 62.53 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.217 -0.447 . . . . 75.53 110.89 -179.896 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 16.9 tp -83.4 0.71 44.86 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.14 -0.482 . . . . 73.32 110.899 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.5 m-85 -115.94 -43.48 2.99 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.208 -0.451 . . . . 72.11 110.942 179.889 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 12.0 ptm180 -45.49 -29.11 1.05 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.107 -0.497 . . . . 75.04 110.872 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.2 mtpm? -105.95 -39.46 6.0 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.211 -0.45 . . . . 73.04 110.941 179.906 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.6 tm? -64.24 -51.11 65.23 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.231 -0.441 . . . . 71.13 110.938 179.888 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.8 t -102.14 31.59 3.88 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.185 -0.461 . . . . 73.51 111.172 179.908 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 6.3 p80 -49.55 -28.34 5.46 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.19 -0.459 . . . . 74.43 110.879 179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 6.9 mtt-85 -57.86 -28.66 64.35 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.189 -0.46 . . . . 73.33 110.889 -179.904 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 9.4 mt -101.94 -39.79 7.18 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.145 -0.48 . . . . 74.44 110.9 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -95.63 34.19 1.52 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.179 -0.464 . . . . 73.51 110.903 179.91 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.0 ptt180 -61.49 -29.67 70.12 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.142 -0.481 . . . . 73.14 110.848 -179.914 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.4 ptm180 . . . . . 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.456 . . . . 74.33 110.897 -179.927 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.783 0.325 . . . . 75.53 110.897 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -79.61 101.49 8.35 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.209 -0.451 . . . . 75.21 110.933 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -91.26 87.35 6.46 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.217 -0.447 . . . . 74.03 110.86 -179.79 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.414 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -117.86 93.56 2.61 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.35 0 CA-C-N 116.176 -0.466 . . . . 74.52 111.099 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -54.42 -76.24 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.168 -0.469 . . . . 62.25 111.167 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -111.07 -30.01 7.65 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.181 -0.463 . . . . 62.23 111.102 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 8.6 tt -51.41 -21.6 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.236 -0.438 . . . . 75.32 111.093 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 17.6 t-160 -47.91 -28.16 2.53 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.219 -0.446 . . . . 75.33 110.863 179.875 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -67.68 -41.17 84.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.208 -0.451 . . . . 75.41 110.854 -179.879 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.0 tp -76.01 -5.1 44.8 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.195 -0.457 . . . . 71.35 110.918 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -107.9 -43.2 4.5 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.169 -0.468 . . . . 74.41 110.884 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.51 -26.62 1.46 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.169 -0.469 . . . . 75.41 110.809 -179.889 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.9 tttt -105.17 -39.92 6.04 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.235 -0.439 . . . . 75.32 110.876 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.3 tt -66.75 -51.43 55.91 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.27 -0.423 . . . . 74.42 110.928 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.8 t -101.75 23.25 11.59 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.212 -0.449 . . . . 73.13 111.089 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.5 t60 -52.85 -21.89 4.77 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.226 -0.443 . . . . 73.4 110.868 179.907 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -69.33 -25.48 64.23 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.219 -0.446 . . . . 74.32 110.842 -179.854 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.7 tp -109.71 -40.6 4.77 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.183 -0.462 . . . . 53.32 110.901 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -95.32 30.43 2.22 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.199 -0.455 . . . . 74.02 110.86 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.75 -30.54 23.01 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.171 -0.468 . . . . 74.14 110.868 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 19.9 mmt85 . . . . . 0 C--N 1.328 -0.332 0 CA-C-N 116.194 -0.457 . . . . 72.44 110.892 -179.97 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.3 mmp_? . . . . . 0 C--O 1.231 0.101 0 CA-C-O 120.814 0.34 . . . . 74.2 110.921 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -84.64 96.03 9.08 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.162 -0.472 . . . . 75.13 110.888 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 11.2 m -75.35 82.82 2.46 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.225 -0.443 . . . . 71.42 110.825 -179.828 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -121.59 95.32 3.43 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.152 -0.476 . . . . 74.31 111.17 179.91 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.1 t -83.12 -44.68 14.84 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.174 -0.466 . . . . 54.34 111.126 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -122.94 -37.24 2.76 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.199 -0.455 . . . . 75.4 111.107 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 2.9 tt -55.35 -19.99 6.33 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.216 -0.447 . . . . 74.35 111.125 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 4.3 t-160 -52.26 -22.9 4.9 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.2 -0.454 . . . . 73.23 110.828 179.883 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 10.5 m120 -73.88 -42.05 61.3 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.225 -0.443 . . . . 73.43 110.899 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 21.7 tp -82.01 -3.49 54.62 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.169 -0.469 . . . . 74.15 110.913 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.7 m-85 -109.68 -47.64 3.33 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.188 -0.46 . . . . 74.51 110.927 179.903 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -43.6 -29.73 0.52 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.178 -0.465 . . . . 73.11 110.829 -179.904 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -100.95 -41.08 6.95 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.191 -0.459 . . . . 73.41 110.9 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.6 tp -65.78 -53.52 39.33 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.263 -0.426 . . . . 73.34 110.936 179.912 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 9.6 t -93.66 21.17 6.63 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.157 -0.474 . . . . 74.35 111.14 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 28.5 t-80 -51.04 -24.76 4.08 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.201 -0.454 . . . . 70.44 110.887 179.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.0 mtt180 -64.51 -27.22 68.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.207 -0.451 . . . . 74.12 110.851 -179.883 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.9 tp -111.21 -34.73 6.08 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.193 -0.458 . . . . 75.04 110.93 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -94.66 23.14 5.59 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.209 -0.45 . . . . 74.52 110.833 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.0 ptm180 -51.44 -30.69 20.4 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.124 -0.489 . . . . 75.42 110.922 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.192 -0.458 . . . . 75.11 110.833 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.1 mmm-85 . . . . . 0 C--O 1.231 0.099 0 CA-C-O 120.771 0.32 . . . . 75.44 110.89 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -66.36 100.99 0.69 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.204 -0.453 . . . . 75.31 110.935 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 19.8 p -91.36 87.51 6.48 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.242 -0.435 . . . . 71.41 110.91 -179.879 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.407 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -117.3 93.6 2.63 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.147 -0.478 . . . . 75.35 111.12 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -56.92 -76.5 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.12 -0.491 . . . . 74.02 111.135 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -109.36 -30.26 8.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.206 -0.452 . . . . 73.1 111.149 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.7 tt -52.2 -20.87 2.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 116.233 -0.44 . . . . 74.54 111.166 179.901 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 14.8 t-160 -48.75 -26.87 2.57 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.169 -0.468 . . . . 73.25 110.822 179.894 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -70.58 -41.23 72.64 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.237 -0.438 . . . . 64.01 110.878 -179.938 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.9 tp -76.83 -4.7 44.99 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.182 -0.463 . . . . 71.34 110.958 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 22.2 m-85 -109.44 -42.95 4.2 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.156 -0.475 . . . . 73.24 110.918 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.19 -26.47 1.17 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.101 -0.5 . . . . 74.22 110.896 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -105.83 -39.97 5.87 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.202 -0.454 . . . . 74.51 110.896 179.939 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.4 tt -66.43 -51.54 55.87 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.223 -0.444 . . . . 75.31 110.919 179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.8 t -100.9 23.73 10.24 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.184 -0.462 . . . . 72.03 111.146 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 7.1 p-80 -52.09 -22.58 4.27 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.2 -0.455 . . . . 65.35 110.895 179.92 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 6.4 mtt180 -67.26 -26.42 66.55 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.191 -0.459 . . . . 74.44 110.827 -179.862 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.6 tp -110.53 -35.39 6.04 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.231 -0.441 . . . . 73.23 110.895 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -95.43 24.49 5.1 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.165 -0.47 . . . . 75.5 110.883 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.78 -30.7 24.03 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.131 -0.486 . . . . 73.02 110.862 -179.898 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.195 -0.457 . . . . 75.42 110.882 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.095 0 CA-C-O 120.771 0.319 . . . . 73.12 110.888 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -81.91 102.38 10.86 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.205 -0.452 . . . . 75.45 110.918 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -94.37 86.9 5.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.241 -0.436 . . . . 61.43 110.836 -179.82 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.422 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -120.32 95.61 3.71 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.123 -0.49 . . . . 72.12 111.16 179.945 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 41.4 p -62.35 -81.56 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.163 -0.472 . . . . 74.45 111.17 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -97.86 -34.62 10.79 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.189 -0.459 . . . . 74.33 111.175 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 6.5 tt -51.79 -22.34 2.59 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.203 -0.453 . . . . 65.41 111.118 179.91 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 10.2 t-160 -47.92 -26.74 1.83 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.156 -0.474 . . . . 74.33 110.869 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -68.69 -45.62 71.19 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.201 -0.454 . . . . 74.22 110.885 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 21.6 tp -70.92 -11.27 60.87 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.205 -0.452 . . . . 75.11 110.904 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 27.2 m-85 -101.29 -43.5 5.94 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.222 -0.444 . . . . 73.13 110.864 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.6 ptm180 -46.28 -26.85 0.88 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.151 -0.477 . . . . 73.51 110.862 -179.916 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 25.2 tptp -103.95 -40.83 6.06 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.228 -0.442 . . . . 75.41 110.878 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.3 tp -65.89 -53.11 43.8 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.199 -0.455 . . . . 73.15 110.906 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 10.2 t -96.75 19.26 12.77 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.224 -0.444 . . . . 65.23 111.161 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -50.57 -24.72 3.43 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.21 -0.45 . . . . 72.31 110.899 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 12.7 mtp180 -64.8 -27.42 68.87 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.2 -0.455 . . . . 75.21 110.888 -179.905 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.1 tp -110.87 -40.53 4.5 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.187 -0.46 . . . . 74.22 110.947 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -94.13 30.07 1.99 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.169 -0.468 . . . . 74.32 110.855 179.924 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.89 -31.56 17.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.17 -0.468 . . . . 74.33 110.84 -179.909 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 80.1 mtt180 . . . . . 0 C--N 1.328 -0.339 0 CA-C-N 116.213 -0.449 . . . . 60.31 110.883 -179.911 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.817 0.341 . . . . 74.2 110.832 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -105.15 101.08 10.65 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.177 -0.465 . . . . 73.3 110.905 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 63.0 m -91.4 87.55 6.48 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.269 -0.423 . . . . 75.53 110.872 -179.866 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -117.24 93.55 2.61 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.123 -0.49 . . . . 73.14 111.08 179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -56.95 -76.49 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.168 -0.469 . . . . 73.12 111.127 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -109.35 -30.2 8.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.225 -0.443 . . . . 74.12 111.181 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.6 tt -52.27 -20.88 2.11 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.184 -0.462 . . . . 65.21 111.124 179.917 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 15.0 t-160 -48.7 -26.83 2.51 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.149 -0.478 . . . . 74.12 110.843 179.885 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -70.65 -41.29 72.34 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.194 -0.457 . . . . 75.14 110.873 -179.902 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.7 tp -76.88 -4.74 45.32 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.172 -0.467 . . . . 72.43 110.909 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 21.9 m-85 -109.41 -42.99 4.2 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.18 -0.464 . . . . 74.14 110.897 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.21 -26.47 1.18 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.135 -0.484 . . . . 71.53 110.833 -179.896 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.2 tttt -105.96 -39.8 5.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.196 -0.456 . . . . 75.45 110.89 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.4 tt -66.59 -51.48 55.89 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.202 -0.454 . . . . 75.33 110.938 179.925 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.9 t -100.85 23.52 10.49 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.177 -0.465 . . . . 74.01 111.187 179.897 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 6.4 p-80 -51.94 -22.76 4.17 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.164 -0.471 . . . . 74.41 110.891 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 28.8 ptt180 -67.03 -26.56 66.83 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.224 -0.444 . . . . 73.53 110.886 -179.903 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.6 tp -110.47 -35.25 6.09 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.219 -0.446 . . . . 73.04 110.871 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -95.48 24.8 4.88 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.188 -0.46 . . . . 75.45 110.9 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.8 -30.37 22.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.105 -0.498 . . . . 75.41 110.915 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.179 -0.464 . . . . 75.01 110.877 -179.917 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 75.0 mtp180 . . . . . 0 C--O 1.23 0.071 0 CA-C-O 120.829 0.347 . . . . 75.23 110.876 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -62.1 100.47 0.17 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.149 -0.478 . . . . 74.0 110.951 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.0 m -92.66 87.01 5.74 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.246 -0.434 . . . . 74.13 110.838 -179.786 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.426 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -120.92 95.61 3.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.141 -0.481 . . . . 74.14 111.117 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -55.64 -78.7 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.2 -0.455 . . . . 71.33 111.126 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -103.85 -34.35 8.56 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.188 -0.46 . . . . 72.33 111.176 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 11.0 tt -51.6 -20.87 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.165 -0.471 . . . . 74.0 111.144 179.89 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 19.8 t-160 -46.39 -29.23 1.61 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.181 -0.463 . . . . 64.32 110.886 179.904 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.9 m-80 -65.08 -45.16 86.43 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.195 -0.457 . . . . 73.31 110.913 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.9 tp -70.22 -10.04 57.69 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.131 -0.486 . . . . 74.11 110.956 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 47.8 m-85 -103.17 -40.07 6.6 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.169 -0.469 . . . . 75.22 110.901 179.931 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 2.1 ptm180 -47.88 -26.66 1.77 Allowed 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.125 -0.489 . . . . 75.41 110.829 -179.895 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.7 mtpm? -107.18 -39.05 5.82 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.264 -0.425 . . . . 74.54 110.882 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.3 tm? -65.03 -50.4 66.36 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.225 -0.443 . . . . 72.44 110.906 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 9.6 t -106.2 30.06 6.25 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.213 -0.448 . . . . 73.45 111.124 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.8 p80 -51.64 -25.83 7.85 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.252 -0.431 . . . . 74.11 110.852 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.14 -27.16 69.19 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.211 -0.449 . . . . 75.54 110.86 -179.906 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.3 mt -106.11 -38.07 6.4 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.196 -0.456 . . . . 75.01 110.902 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -95.36 25.41 4.41 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.206 -0.452 . . . . 74.23 110.891 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 21.7 ptt-85 -51.78 -31.01 25.24 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.148 -0.478 . . . . 74.22 110.885 -179.89 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 6.6 mtt-85 . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 116.16 -0.473 . . . . 72.31 110.858 -179.917 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.14 0 CA-C-O 120.749 0.309 . . . . 73.13 110.875 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -82.05 94.02 7.11 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.247 -0.433 . . . . 74.43 110.931 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 19.8 m -73.28 84.15 1.4 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.236 -0.438 . . . . 52.4 110.87 -179.8 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -122.0 96.52 4.17 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.108 -0.496 . . . . 74.43 111.124 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 9.9 t -81.67 -45.07 16.28 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.175 -0.466 . . . . 73.12 111.162 179.941 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.2 m -122.59 -38.44 2.65 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.22 -0.446 . . . . 63.22 111.136 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 3.0 tt -55.79 -18.44 5.01 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.22 -0.446 . . . . 74.01 111.102 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 8.2 t-160 -50.52 -24.26 3.06 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.176 -0.466 . . . . 75.0 110.883 179.83 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 6.4 m120 -72.85 -40.52 65.63 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.193 -0.458 . . . . 74.25 110.932 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 21.2 tp -83.76 -2.47 56.37 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.143 -0.481 . . . . 51.1 110.93 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -111.17 -45.39 3.43 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.178 -0.465 . . . . 75.32 110.852 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 7.5 ptm180 -44.82 -29.48 0.8 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.171 -0.468 . . . . 75.03 110.869 -179.879 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.0 tttp -103.17 -40.58 6.38 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.175 -0.466 . . . . 71.11 110.899 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -65.15 -51.55 60.51 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.215 -0.448 . . . . 75.34 110.878 179.944 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 9.0 t -104.42 26.18 9.27 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.222 -0.445 . . . . 74.51 111.168 179.935 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -50.23 -27.27 5.71 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.173 -0.467 . . . . 73.24 110.905 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -60.66 -28.97 69.0 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.132 -0.485 . . . . 74.3 110.88 -179.916 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.7 mt -100.79 -34.86 9.65 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.171 -0.468 . . . . 75.04 110.938 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -95.35 25.58 4.31 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.174 -0.466 . . . . 72.25 110.898 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.43 -26.03 60.52 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.145 -0.479 . . . . 73.14 110.854 -179.906 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 . . . . . 0 C--N 1.329 -0.316 0 CA-C-N 116.198 -0.455 . . . . 75.42 110.871 -179.881 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 47.1 mtp85 . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.841 0.353 . . . . 74.41 110.834 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -114.79 99.67 7.67 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.141 -0.482 . . . . 74.31 110.925 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -91.33 87.92 6.66 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.247 -0.433 . . . . 64.33 110.82 -179.832 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.435 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -120.6 95.73 3.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.151 -0.477 . . . . 73.12 111.147 179.91 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -55.81 -78.33 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.138 -0.483 . . . . 63.03 111.177 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -103.77 -34.55 8.52 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.239 -0.437 . . . . 70.11 111.174 179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 11.5 tt -51.94 -20.42 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.333 0 CA-C-N 116.213 -0.449 . . . . 64.42 111.132 179.903 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 20.8 t-160 -46.04 -30.06 1.71 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.17 -0.468 . . . . 73.1 110.853 179.867 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -64.91 -44.88 88.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.24 -0.436 . . . . 74.01 110.882 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 27.0 tp -70.43 -9.74 57.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.156 -0.475 . . . . 75.53 110.883 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . 0.408 ' HA ' ' HB3' ' A' ' 14' ' ' LEU . 45.1 m-85 -103.1 -40.49 6.44 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.245 -0.434 . . . . 75.53 110.901 179.908 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 2.3 ptm180 -47.55 -26.8 1.55 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.143 -0.48 . . . . 74.34 110.91 -179.91 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 15.7 mtpt -107.21 -38.81 5.88 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.186 -0.461 . . . . 74.1 110.9 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.408 ' HB3' ' HA ' ' A' ' 11' ' ' PHE . 1.5 tm? -64.77 -50.64 66.0 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.262 -0.426 . . . . 70.4 110.896 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 8.9 t -103.58 30.13 5.23 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.219 -0.446 . . . . 72.44 111.108 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 39.2 t-80 -51.43 -26.68 8.45 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.249 -0.432 . . . . 73.05 110.845 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.29 -27.69 69.2 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.19 -0.459 . . . . 74.53 110.843 -179.867 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 3.6 mt -105.99 -40.86 5.55 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.172 -0.467 . . . . 74.2 110.933 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 3.1 m-30 -101.29 36.59 1.97 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.184 -0.462 . . . . 74.15 110.838 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.83 -31.07 26.09 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.176 -0.466 . . . . 75.11 110.894 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.1 mtm-85 . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.235 -0.439 . . . . 74.2 110.846 -179.904 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 . . . . . 0 C--O 1.231 0.109 0 CA-C-O 120.758 0.313 . . . . 74.34 110.869 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -86.03 101.03 12.57 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.208 -0.451 . . . . 75.34 110.943 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -93.05 86.79 5.51 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.265 -0.425 . . . . 64.15 110.85 -179.798 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.427 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -120.85 95.57 3.65 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.148 -0.478 . . . . 73.23 111.115 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -55.53 -78.71 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.192 -0.458 . . . . 75.31 111.168 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -103.82 -34.33 8.58 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.198 -0.455 . . . . 71.41 111.157 179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 11.5 tt -51.53 -21.0 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 116.171 -0.468 . . . . 71.41 111.118 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 19.3 t-160 -46.3 -29.44 1.64 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.22 -0.445 . . . . 75.1 110.817 179.903 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -64.58 -45.18 88.12 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.235 -0.439 . . . . 63.13 110.9 -179.912 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 26.8 tp -70.64 -9.86 58.0 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.182 -0.463 . . . . 70.12 110.943 179.917 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 46.1 m-85 -102.48 -41.25 6.35 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.217 -0.447 . . . . 65.04 110.864 179.925 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.2 ptm180 -47.26 -27.27 1.47 Allowed 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.188 -0.46 . . . . 74.12 110.859 -179.905 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.3 tttp -105.52 -40.34 5.82 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.248 -0.433 . . . . 74.51 110.919 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.3 tm? -64.98 -50.87 64.67 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.212 -0.449 . . . . 75.45 110.914 179.915 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 9.0 t -106.38 27.09 9.07 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.193 -0.458 . . . . 74.24 111.189 179.899 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 55.4 t-80 -50.51 -27.38 6.51 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.211 -0.45 . . . . 75.44 110.812 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.7 ptt180 -61.53 -28.66 69.48 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.237 -0.438 . . . . 75.2 110.819 -179.892 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 3.1 mt -103.88 -36.42 7.81 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.22 -0.445 . . . . 64.12 110.986 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -95.41 26.37 3.89 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.136 -0.484 . . . . 75.53 110.855 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.85 -25.49 63.32 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.164 -0.471 . . . . 73.35 110.833 -179.899 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.3 ptm180 . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.214 -0.448 . . . . 75.32 110.882 -179.916 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 64.1 mtt180 . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.763 0.316 . . . . 72.41 110.847 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -74.96 102.61 4.86 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 74.33 110.873 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -91.66 87.78 6.46 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.204 -0.453 . . . . 72.22 110.873 -179.879 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.414 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -120.08 95.83 3.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.118 -0.492 . . . . 73.44 111.054 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 47.5 p -63.48 -78.89 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.144 -0.48 . . . . 71.32 111.158 179.889 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -103.19 -31.05 10.31 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.201 -0.454 . . . . 72.5 111.118 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 2.4 tt -53.46 -20.75 3.49 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.172 -0.467 . . . . 75.4 111.127 179.924 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 8.3 t-160 -49.08 -25.37 2.05 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.176 -0.465 . . . . 63.43 110.824 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.1 t30 -70.43 -53.02 18.12 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.201 -0.454 . . . . 73.34 110.872 -179.908 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -63.78 -27.73 69.39 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.21 -0.45 . . . . 74.31 110.876 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 21.4 m-85 -84.92 -43.76 13.77 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.266 -0.425 . . . . 75.05 110.899 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.94 -28.06 1.04 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.115 -0.493 . . . . 71.4 110.876 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.2 tttt -102.98 -39.69 6.81 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.201 -0.454 . . . . 75.02 110.919 179.938 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 tp -66.19 -53.05 42.08 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.214 -0.448 . . . . 72.12 110.946 179.919 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 9.7 t -96.18 20.89 9.61 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.161 -0.472 . . . . 73.5 111.123 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 12.0 t-80 -51.88 -23.87 5.48 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.203 -0.453 . . . . 71.24 110.817 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -66.56 -26.22 67.02 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.247 -0.433 . . . . 73.44 110.878 -179.885 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.6 tp -110.72 -40.06 4.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.23 -0.441 . . . . 74.44 110.942 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -94.28 28.83 2.39 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.246 -0.433 . . . . 72.35 110.892 179.94 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.9 ptp180 -51.11 -31.02 17.93 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.094 -0.503 . . . . 75.14 110.91 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.297 0 CA-C-N 116.2 -0.454 . . . . 73.42 110.887 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.4 ptp85 . . . . . 0 C--O 1.231 0.101 0 CA-C-O 120.857 0.361 . . . . 74.41 110.837 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -94.54 100.18 12.2 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.152 -0.477 . . . . 75.22 110.952 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -91.8 87.44 6.27 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.185 -0.461 . . . . 75.03 110.86 -179.835 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -118.54 93.45 2.55 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.112 -0.494 . . . . 74.4 111.153 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -53.95 -75.93 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.174 -0.466 . . . . 73.15 111.107 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -112.28 -30.1 7.31 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.198 -0.456 . . . . 73.41 111.122 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.5 tt -51.16 -21.88 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.219 -0.446 . . . . 75.35 111.171 179.873 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 18.8 t-160 -47.1 -28.09 1.63 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.17 -0.468 . . . . 71.12 110.88 179.911 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 80.9 m-20 -68.16 -47.04 69.1 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.22 -0.446 . . . . 53.53 110.908 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 24.9 tp -69.49 -12.89 62.02 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.175 -0.466 . . . . 74.12 110.932 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 23.7 m-85 -99.18 -44.01 6.42 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.195 -0.457 . . . . 74.04 110.869 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -45.81 -27.44 0.85 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.138 -0.483 . . . . 75.43 110.881 -179.899 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -103.06 -40.67 6.38 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.2 -0.455 . . . . 72.32 110.888 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.3 tp -66.01 -53.23 41.26 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.233 -0.439 . . . . 75.44 110.914 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 9.0 t -95.44 22.06 7.42 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.197 -0.456 . . . . 73.53 111.123 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -51.26 -24.21 4.25 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.217 -0.447 . . . . 74.14 110.874 179.897 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -65.62 -26.72 67.95 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.245 -0.434 . . . . 74.33 110.868 -179.902 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.8 tp -111.2 -42.47 3.93 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.222 -0.445 . . . . 75.03 110.885 -179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -93.69 30.92 1.67 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.184 -0.462 . . . . 73.15 110.909 179.931 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.0 ptt180 -50.92 -31.22 16.95 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.144 -0.48 . . . . 75.23 110.908 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.147 -0.479 . . . . 75.22 110.864 -179.933 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? . . . . . 0 C--O 1.23 0.071 0 CA-C-O 120.819 0.342 . . . . 75.53 110.895 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -110.64 96.04 5.94 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.173 -0.467 . . . . 75.41 110.927 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -75.25 81.87 2.37 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.248 -0.433 . . . . 72.24 110.85 -179.795 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -121.71 95.24 3.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.084 -0.507 . . . . 74.22 111.119 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 10.0 t -82.54 -44.79 15.48 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.162 -0.472 . . . . 74.21 111.083 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -122.85 -38.18 2.65 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.238 -0.437 . . . . 73.04 111.126 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 3.2 tt -54.53 -20.76 5.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.219 -0.446 . . . . 74.34 111.119 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 4.8 t-160 -51.7 -23.46 4.5 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.185 -0.462 . . . . 75.13 110.871 179.881 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -71.01 -42.41 69.62 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.183 -0.462 . . . . 74.15 110.856 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -80.05 -18.59 49.7 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.2 -0.454 . . . . 73.01 110.928 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 12.5 m-85 -91.52 -48.49 6.84 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.191 -0.459 . . . . 74.11 110.881 179.908 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.07 -27.13 0.53 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.171 -0.468 . . . . 73.32 110.848 -179.901 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.1 tttt -100.84 -40.7 7.17 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.214 -0.448 . . . . 75.02 110.901 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.7 tp -68.87 -52.78 26.06 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.23 -0.441 . . . . 75.2 110.921 179.883 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' THR . . . . . . . . . . . . . 9.6 t -93.97 19.46 9.03 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.223 -0.444 . . . . 71.21 111.152 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 5.2 p-80 -51.14 -24.64 4.29 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.223 -0.444 . . . . 73.34 110.881 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 10.4 ptm180 -65.3 -27.35 68.56 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.217 -0.447 . . . . 75.33 110.848 -179.889 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.4 tp -110.14 -34.22 6.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.234 -0.439 . . . . 74.2 110.904 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -94.54 21.56 7.12 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.218 -0.447 . . . . 74.11 110.886 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.4 ptm180 -51.73 -30.89 24.22 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.149 -0.478 . . . . 72.43 110.864 -179.895 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.188 -0.46 . . . . 74.43 110.916 -179.908 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 26.9 mmt-85 . . . . . 0 C--O 1.231 0.104 0 CA-C-O 120.825 0.345 . . . . 64.05 110.868 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.506 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -110.03 101.63 10.42 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.206 -0.452 . . . . 73.45 110.876 -179.946 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -91.37 87.98 6.66 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.224 -0.444 . . . . 74.34 110.85 -179.861 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.506 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -120.02 95.84 3.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.162 -0.472 . . . . 73.41 111.141 179.902 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 42.2 p -64.5 -80.84 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.18 -0.464 . . . . 54.44 111.09 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -98.52 -32.87 11.24 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.216 -0.447 . . . . 61.32 111.144 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 6.0 tt -53.43 -20.88 3.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.201 -0.454 . . . . 63.32 111.16 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 7.8 t-160 -49.44 -25.81 2.86 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.142 -0.481 . . . . 72.11 110.865 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 3.6 m120 -71.54 -39.92 70.39 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.199 -0.455 . . . . 74.45 110.881 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.4 tp -77.26 -4.03 42.8 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.197 -0.456 . . . . 62.52 110.929 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.443 ' O ' HG22 ' A' ' 15' ' ' THR . 27.3 m-85 -111.48 -41.21 4.16 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.2 -0.454 . . . . 74.1 110.874 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -48.36 -25.54 1.65 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.174 -0.467 . . . . 73.23 110.875 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.8 tttt -108.29 -39.03 5.58 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.185 -0.461 . . . . 73.25 110.873 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.519 ' C ' HD13 ' A' ' 14' ' ' LEU . 1.5 tm? -66.14 -50.52 63.7 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.234 -0.439 . . . . 65.13 110.928 179.908 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.443 HG22 ' O ' ' A' ' 11' ' ' PHE . 8.9 t -105.05 23.8 13.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.159 -0.473 . . . . 71.21 111.138 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 3.4 p80 -50.61 -28.39 8.68 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.216 -0.447 . . . . 75.4 110.905 179.916 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.48 -28.59 69.94 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.151 -0.477 . . . . 75.2 110.87 -179.901 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.506 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.6 tp -104.84 -38.72 6.55 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.194 -0.457 . . . . 74.24 110.896 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -95.7 27.87 3.28 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.201 -0.454 . . . . 71.41 110.88 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.96 -29.78 30.97 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.142 -0.481 . . . . 70.35 110.915 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.0 ptm180 . . . . . 0 C--N 1.329 -0.306 0 CA-C-N 116.174 -0.466 . . . . 64.31 110.883 -179.938 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.761 0.315 . . . . 73.34 110.879 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -111.38 96.35 6.06 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.207 -0.451 . . . . 64.53 110.913 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.8 m -76.06 83.86 2.92 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.209 -0.451 . . . . 62.22 110.869 -179.807 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.467 HG22 ' CG2' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -121.3 95.49 3.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.152 -0.476 . . . . 63.22 111.193 179.933 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.478 HG23 ' N ' ' A' ' 6' ' ' THR . 10.0 t -82.98 -44.47 15.23 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.21 -0.45 . . . . 75.51 111.143 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.478 ' N ' HG23 ' A' ' 5' ' ' THR . 1.2 m -122.42 -38.47 2.67 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.172 -0.467 . . . . 73.12 111.132 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.467 ' CG2' HG22 ' A' ' 4' ' ' ILE . 2.8 tt -55.17 -19.82 5.53 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.35 0 CA-C-N 116.254 -0.43 . . . . 74.13 111.096 179.93 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 7.0 t-160 -51.26 -24.06 4.08 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.21 -0.45 . . . . 61.43 110.825 179.908 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -74.97 -40.2 60.87 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.21 -0.45 . . . . 65.03 110.86 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 18.3 tp -82.04 -0.55 44.9 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.203 -0.453 . . . . 42.12 110.906 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.451 ' O ' HG22 ' A' ' 15' ' ' THR . 16.9 m-85 -115.28 -42.96 3.11 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.202 -0.454 . . . . 65.24 110.863 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -47.49 -26.43 1.39 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.106 -0.497 . . . . 61.5 110.895 -179.925 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -107.56 -38.73 5.82 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.183 -0.462 . . . . 63.54 110.91 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.521 ' C ' HD13 ' A' ' 14' ' ' LEU . 1.6 tm? -66.25 -50.74 62.73 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.253 -0.431 . . . . 62.41 110.921 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.453 ' HG1' ' HB3' ' A' ' 18' ' ' LEU . 9.7 t -104.36 23.8 12.59 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.206 -0.452 . . . . 74.11 111.126 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.3 p80 -50.56 -28.78 9.28 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.236 -0.438 . . . . 72.51 110.888 179.901 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.1 ptt180 -62.36 -29.1 70.23 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.209 -0.45 . . . . 63.05 110.857 -179.914 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.599 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.0 tp -102.92 -38.19 7.49 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.225 -0.443 . . . . 64.32 110.907 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -95.74 28.21 3.15 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.193 -0.458 . . . . 71.25 110.903 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.8 ptt180 -54.5 -27.27 36.87 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 73.43 110.893 -179.938 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.328 -0.336 0 CA-C-N 116.221 -0.445 . . . . 75.14 110.87 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.1 mmt180 . . . . . 0 C--O 1.231 0.107 0 CA-C-O 120.792 0.329 . . . . 74.23 110.869 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.533 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -101.95 100.98 11.32 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.191 -0.458 . . . . 75.1 110.92 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -91.33 87.71 6.57 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.196 -0.456 . . . . 63.22 110.876 -179.876 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.533 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -118.35 93.78 2.73 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.14 -0.482 . . . . 74.43 111.126 179.928 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.558 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -54.38 -76.45 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.158 -0.474 . . . . 64.3 111.184 179.937 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.558 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -109.88 -31.31 7.46 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.201 -0.454 . . . . 74.31 111.146 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 8.2 tt -51.16 -22.13 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.342 0 CA-C-N 116.233 -0.44 . . . . 73.52 111.131 179.893 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 18.8 t-160 -45.87 -30.08 1.59 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.123 -0.49 . . . . 75.52 110.822 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 40.4 m-80 -66.39 -46.39 76.81 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.271 -0.422 . . . . 75.23 110.887 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.3 tp -66.81 -13.75 61.88 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.188 -0.46 . . . . 44.0 110.943 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.426 ' HA ' ' HB3' ' A' ' 14' ' ' LEU . 43.6 m-85 -99.54 -41.06 7.53 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.194 -0.457 . . . . 64.05 110.893 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.53 -26.34 1.39 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.092 -0.504 . . . . 74.33 110.868 -179.889 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.4 mtpm? -107.09 -38.43 6.01 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.204 -0.453 . . . . 71.25 110.894 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.556 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.3 tm? -64.98 -50.85 64.71 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.177 -0.465 . . . . 70.33 110.897 179.935 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.457 ' N ' HD13 ' A' ' 14' ' ' LEU . 13.1 t -108.66 28.28 8.56 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.217 -0.447 . . . . 73.4 111.155 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.3 t60 -52.8 -24.67 9.37 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.215 -0.448 . . . . 75.52 110.863 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.39 -26.61 66.54 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.167 -0.47 . . . . 73.42 110.844 -179.88 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.49 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.9 tp -105.62 -37.88 6.61 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.222 -0.444 . . . . 73.43 110.924 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.457 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.4 OUTLIER -95.84 24.42 5.45 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.238 -0.437 . . . . 72.21 110.874 179.951 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 43.0 ptt85 -51.37 -31.6 22.84 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.103 -0.498 . . . . 75.43 110.847 -179.91 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 116.186 -0.461 . . . . 73.32 110.901 -179.907 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 7.3 mtt85 . . . . . 0 C--O 1.231 0.131 0 CA-C-O 120.812 0.339 . . . . 75.25 110.842 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.52 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -116.34 100.99 8.28 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.205 -0.452 . . . . 74.23 110.961 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.1 m -91.42 87.62 6.5 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.269 -0.423 . . . . 71.24 110.831 -179.795 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.52 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -118.17 93.65 2.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.107 -0.497 . . . . 65.23 111.093 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.546 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -54.37 -76.32 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.232 -0.44 . . . . 75.12 111.186 179.917 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.546 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -110.24 -31.3 7.37 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.229 -0.441 . . . . 72.32 111.101 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.6 tt -51.17 -22.15 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.204 -0.453 . . . . 73.51 111.115 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 19.1 t-160 -45.79 -30.14 1.55 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.199 -0.455 . . . . 74.41 110.833 179.887 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 9.8 m-80 -66.7 -46.62 74.99 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.217 -0.447 . . . . 74.32 110.882 -179.907 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.0 tp -66.49 -14.0 61.65 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.162 -0.472 . . . . 70.31 110.903 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.443 ' HA ' ' HB3' ' A' ' 14' ' ' LEU . 41.6 m-85 -99.53 -41.01 7.55 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.2 -0.454 . . . . 64.21 110.871 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.45 -26.28 1.31 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.155 -0.475 . . . . 75.11 110.883 -179.902 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 20.5 mtpt -107.32 -38.39 5.97 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.226 -0.443 . . . . 75.3 110.912 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.551 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.3 tm? -64.87 -50.87 64.89 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.199 -0.455 . . . . 65.11 110.93 179.909 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.468 HG23 ' HB2' ' A' ' 19' ' ' PHE . 12.7 t -107.73 28.77 7.86 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.183 -0.462 . . . . 75.44 111.13 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 7.9 t60 -52.44 -25.34 9.79 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.231 -0.44 . . . . 63.23 110.837 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 18.6 ptt180 -66.56 -26.96 67.38 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.191 -0.459 . . . . 74.22 110.859 -179.858 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.506 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.7 tp -105.5 -38.74 6.35 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.177 -0.465 . . . . 75.03 110.903 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.468 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.4 OUTLIER -95.48 25.16 4.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 64.34 110.887 179.949 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.3 ptm180 -51.27 -30.95 19.49 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.169 -0.469 . . . . 60.24 110.874 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.6 mtt-85 . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 116.213 -0.449 . . . . 73.53 110.88 -179.989 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 7.1 mtp180 . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.795 0.331 . . . . 75.14 110.853 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.529 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -100.95 100.71 11.37 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.183 -0.462 . . . . 75.24 110.926 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -91.29 87.65 6.57 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.237 -0.438 . . . . 62.33 110.846 -179.788 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.529 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -118.28 93.63 2.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.145 -0.479 . . . . 73.22 111.15 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.555 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -54.33 -76.2 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.181 -0.463 . . . . 62.54 111.112 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.555 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -110.86 -30.88 7.36 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.24 -0.437 . . . . 60.24 111.14 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 6.8 tt -51.39 -21.89 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.321 0 CA-C-N 116.205 -0.452 . . . . 74.22 111.119 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' HIS . . . . . 0.4 ' CG ' HG13 ' A' ' 4' ' ' ILE . 19.3 t-160 -46.14 -29.83 1.69 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.213 -0.448 . . . . 73.25 110.848 179.907 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 19.7 m-20 -67.17 -46.86 72.71 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.227 -0.442 . . . . 70.44 110.874 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.9 tp -66.67 -13.6 61.44 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.151 -0.477 . . . . 71.34 110.901 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.425 ' O ' HG22 ' A' ' 15' ' ' THR . 34.8 m-85 -100.3 -40.12 7.68 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.223 -0.444 . . . . 73.54 110.858 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.28 -25.48 1.57 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.174 -0.466 . . . . 75.4 110.862 -179.895 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 tttp -108.1 -39.19 5.57 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.222 -0.444 . . . . 54.11 110.91 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.531 ' C ' HD13 ' A' ' 14' ' ' LEU . 1.4 tm? -65.89 -50.49 64.31 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.235 -0.439 . . . . 73.12 110.909 179.906 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.425 HG22 ' O ' ' A' ' 11' ' ' PHE . 9.4 t -105.66 24.3 12.46 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.181 -0.463 . . . . 51.22 111.152 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 16.6 p-80 -50.98 -28.04 9.01 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.224 -0.444 . . . . 65.02 110.832 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.37 -28.41 69.98 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.194 -0.457 . . . . 74.12 110.86 -179.881 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.501 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.4 tp -104.17 -41.16 5.89 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.204 -0.453 . . . . 62.03 110.929 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -95.54 28.86 2.79 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.169 -0.469 . . . . 61.31 110.847 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 10.1 ptm180 -51.7 -31.11 24.79 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 64.54 110.912 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.2 ptm180 . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.192 -0.458 . . . . 75.44 110.847 -179.916 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 30.9 mmt180 . . . . . 0 C--O 1.23 0.077 0 CA-C-O 120.821 0.343 . . . . 73.14 110.87 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.518 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -78.84 100.93 7.39 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.194 -0.457 . . . . 73.1 110.928 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.3 m -91.33 87.59 6.53 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.234 -0.439 . . . . 54.21 110.85 -179.842 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.518 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -117.82 93.62 2.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.152 -0.477 . . . . 65.12 111.134 179.914 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.55 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -54.49 -76.35 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.209 -0.45 . . . . 74.32 111.091 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.55 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -110.36 -31.08 7.42 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.226 -0.443 . . . . 73.52 111.167 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 6.9 tt -51.43 -21.96 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.348 0 CA-C-N 116.234 -0.439 . . . . 64.0 111.117 179.902 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 19.4 t-160 -45.96 -30.02 1.64 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.17 -0.468 . . . . 71.23 110.868 179.881 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 5.9 m120 -66.96 -46.97 73.05 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.199 -0.455 . . . . 75.2 110.874 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.4 tp -66.42 -13.84 61.31 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.153 -0.476 . . . . 61.13 110.903 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.407 ' O ' HG22 ' A' ' 15' ' ' THR . 36.6 m-85 -99.96 -40.18 7.79 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.198 -0.455 . . . . 72.51 110.879 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -48.21 -25.63 1.6 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.133 -0.485 . . . . 73.31 110.879 -179.925 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.9 tttt -107.88 -39.41 5.56 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.198 -0.456 . . . . 74.0 110.923 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.543 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.4 tm? -65.67 -50.53 64.6 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.201 -0.454 . . . . 74.33 110.959 179.874 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.431 ' HG1' ' HB3' ' A' ' 18' ' ' LEU . 9.3 t -106.02 24.87 11.7 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.18 -0.464 . . . . 73.54 111.104 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.4 p80 -50.96 -27.66 8.14 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.226 -0.443 . . . . 74.11 110.866 179.885 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.6 mtp180 -63.55 -28.13 69.73 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.179 -0.464 . . . . 73.41 110.897 -179.902 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.528 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.7 tp -105.12 -37.7 6.83 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.209 -0.451 . . . . 73.14 110.902 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -95.19 24.48 4.94 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.227 -0.442 . . . . 64.01 110.838 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -51.81 -31.21 26.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.172 -0.467 . . . . 74.43 110.87 -179.919 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 79.5 mtt-85 . . . . . 0 C--N 1.329 -0.326 0 CA-C-N 116.217 -0.447 . . . . 72.34 110.828 -179.874 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.5 ptm180 . . . . . 0 C--O 1.231 0.099 0 CA-C-O 120.788 0.327 . . . . 74.34 110.909 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -72.27 95.72 1.74 Allowed 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.184 -0.462 . . . . 73.24 110.927 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.4 p -75.83 84.16 2.78 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.223 -0.444 . . . . 74.21 110.869 -179.872 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.466 HG22 ' CG2' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -121.4 95.56 3.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.105 -0.498 . . . . 74.12 111.146 179.928 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.479 HG23 ' N ' ' A' ' 6' ' ' THR . 10.0 t -81.67 -44.81 16.63 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.21 -0.45 . . . . 75.25 111.134 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.479 ' N ' HG23 ' A' ' 5' ' ' THR . 1.2 m -122.75 -38.78 2.59 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.244 -0.435 . . . . 72.33 111.134 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.466 ' CG2' HG22 ' A' ' 4' ' ' ILE . 2.6 tt -54.76 -20.21 5.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.196 -0.456 . . . . 62.45 111.158 179.933 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 7.5 t-160 -49.81 -25.42 3.06 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.189 -0.46 . . . . 73.31 110.82 179.861 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 64.1 m-80 -73.66 -48.2 34.09 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.185 -0.461 . . . . 72.05 110.921 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.8 tp -69.16 -14.73 63.15 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.148 -0.478 . . . . 71.3 110.913 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.451 ' O ' HG22 ' A' ' 15' ' ' THR . 18.6 m-85 -100.45 -40.33 7.51 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.177 -0.465 . . . . 72.1 110.871 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -47.48 -26.61 1.43 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.164 -0.471 . . . . 74.22 110.877 -179.916 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.1 tttt -107.16 -39.42 5.72 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.201 -0.454 . . . . 52.14 110.878 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.528 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.5 tm? -65.6 -50.75 63.94 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.231 -0.441 . . . . 55.22 110.955 179.889 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.451 HG22 ' O ' ' A' ' 11' ' ' PHE . 9.0 t -104.36 23.94 12.37 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.228 -0.442 . . . . 53.21 111.142 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -51.01 -28.5 10.18 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.241 -0.436 . . . . 74.23 110.846 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -62.9 -28.91 70.37 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.2 -0.455 . . . . 75.14 110.865 -179.898 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.564 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.7 tp -103.02 -34.5 8.89 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.187 -0.46 . . . . 64.41 110.92 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -95.74 23.38 6.26 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.147 -0.479 . . . . 64.13 110.845 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.3 ptm180 -52.94 -30.23 33.38 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.174 -0.467 . . . . 53.24 110.837 -179.893 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.3 ptt180 . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.182 -0.463 . . . . 74.53 110.924 -179.961 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 25.6 mtp180 . . . . . 0 N--CA 1.457 -0.082 0 CA-C-O 120.784 0.326 . . . . 64.53 110.851 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -102.68 95.42 6.2 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.198 -0.455 . . . . 62.03 110.936 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 9.1 m -75.36 86.54 2.53 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.228 -0.442 . . . . 75.21 110.846 -179.811 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.47 HG22 ' CG2' ' A' ' 7' ' ' ILE . 0.3 OUTLIER -121.28 96.59 4.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 116.082 -0.508 . . . . 73.31 111.127 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.474 HG23 ' N ' ' A' ' 6' ' ' THR . 10.2 t -83.05 -44.49 15.13 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.16 -0.473 . . . . 60.11 111.102 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.474 ' N ' HG23 ' A' ' 5' ' ' THR . 1.2 m -121.86 -39.17 2.65 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.249 -0.432 . . . . 52.34 111.164 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.47 ' CG2' HG22 ' A' ' 4' ' ' ILE . 2.6 tt -55.67 -18.53 4.86 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.348 0 CA-C-N 116.263 -0.426 . . . . 71.11 111.082 179.896 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 8.6 t-160 -50.47 -24.85 3.41 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.184 -0.462 . . . . 73.13 110.854 179.881 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -74.23 -40.27 62.53 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.217 -0.447 . . . . 75.53 110.89 -179.896 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 16.9 tp -83.4 0.71 44.86 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.14 -0.482 . . . . 73.25 110.899 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.482 ' O ' HG22 ' A' ' 15' ' ' THR . 13.5 m-85 -115.94 -43.48 2.99 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.208 -0.451 . . . . 64.33 110.942 179.889 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 12.0 ptm180 -45.49 -29.11 1.05 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.107 -0.497 . . . . 75.04 110.872 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.2 mtpm? -105.95 -39.46 6.0 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.211 -0.45 . . . . 73.04 110.941 179.906 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.516 ' C ' HD13 ' A' ' 14' ' ' LEU . 1.6 tm? -64.24 -51.11 65.23 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.231 -0.441 . . . . 71.13 110.938 179.888 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.482 HG22 ' O ' ' A' ' 11' ' ' PHE . 8.8 t -102.14 31.59 3.88 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.185 -0.461 . . . . 73.51 111.172 179.908 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 6.3 p80 -49.55 -28.34 5.46 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.19 -0.459 . . . . 74.43 110.879 179.924 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 6.9 mtt-85 -57.86 -28.66 64.35 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.189 -0.46 . . . . 63.3 110.889 -179.904 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 9.4 mt -101.94 -39.79 7.18 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.145 -0.48 . . . . 53.31 110.9 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -95.63 34.19 1.52 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.179 -0.464 . . . . 73.51 110.903 179.91 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.0 ptt180 -61.49 -29.67 70.12 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.142 -0.481 . . . . 72.44 110.848 -179.914 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.4 ptm180 . . . . . 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.456 . . . . 73.24 110.897 -179.927 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.783 0.325 . . . . 75.53 110.897 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.523 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -79.61 101.49 8.35 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.209 -0.451 . . . . 62.25 110.933 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -91.26 87.35 6.46 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.217 -0.447 . . . . 74.03 110.86 -179.79 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.523 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -117.86 93.56 2.61 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.35 0 CA-C-N 116.176 -0.466 . . . . 62.23 111.099 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.559 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -54.42 -76.24 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.168 -0.469 . . . . 62.25 111.167 179.941 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.559 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -111.07 -30.01 7.65 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.181 -0.463 . . . . 60.52 111.102 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 8.6 tt -51.41 -21.6 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.236 -0.438 . . . . 74.42 111.093 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' HIS . . . . . 0.404 ' CG ' HG13 ' A' ' 4' ' ' ILE . 17.6 t-160 -47.91 -28.16 2.53 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.219 -0.446 . . . . 72.2 110.863 179.875 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -67.68 -41.17 84.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.208 -0.451 . . . . 75.41 110.854 -179.879 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.0 tp -76.01 -5.1 44.8 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.195 -0.457 . . . . 71.21 110.918 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.495 ' O ' HG22 ' A' ' 15' ' ' THR . 28.9 m-85 -107.9 -43.2 4.5 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.169 -0.468 . . . . 74.41 110.884 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.51 -26.62 1.46 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.169 -0.469 . . . . 75.41 110.809 -179.889 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.9 tttt -105.17 -39.92 6.04 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.235 -0.439 . . . . 73.04 110.876 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.577 HD23 ' C ' ' A' ' 14' ' ' LEU . 4.3 tt -66.75 -51.43 55.91 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.27 -0.423 . . . . 74.42 110.928 179.911 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.525 ' N ' HD23 ' A' ' 14' ' ' LEU . 8.8 t -101.75 23.25 11.59 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.212 -0.449 . . . . 73.13 111.089 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.5 t60 -52.85 -21.89 4.77 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.226 -0.443 . . . . 73.4 110.868 179.907 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -69.33 -25.48 64.23 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.219 -0.446 . . . . 71.13 110.842 -179.854 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.418 ' O ' HD12 ' A' ' 18' ' ' LEU . 5.7 tp -109.71 -40.6 4.77 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.183 -0.462 . . . . 53.32 110.901 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -95.32 30.43 2.22 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.199 -0.455 . . . . 74.02 110.86 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.75 -30.54 23.01 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.171 -0.468 . . . . 73.02 110.868 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 19.9 mmt85 . . . . . 0 C--N 1.328 -0.332 0 CA-C-N 116.194 -0.457 . . . . 64.45 110.892 -179.97 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.3 mmp_? . . . . . 0 C--O 1.231 0.101 0 CA-C-O 120.814 0.34 . . . . 74.11 110.921 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -84.64 96.03 9.08 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.162 -0.472 . . . . 75.13 110.888 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 11.2 m -75.35 82.82 2.46 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.225 -0.443 . . . . 71.3 110.825 -179.828 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.47 HG22 ' CG2' ' A' ' 7' ' ' ILE . 0.5 OUTLIER -121.59 95.32 3.43 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.152 -0.476 . . . . 74.31 111.17 179.91 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.483 HG23 ' N ' ' A' ' 6' ' ' THR . 10.1 t -83.12 -44.68 14.84 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.174 -0.466 . . . . 54.34 111.126 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.483 ' N ' HG23 ' A' ' 5' ' ' THR . 1.1 m -122.94 -37.24 2.76 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.199 -0.455 . . . . 74.14 111.107 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.47 ' CG2' HG22 ' A' ' 4' ' ' ILE . 2.9 tt -55.35 -19.99 6.33 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.216 -0.447 . . . . 74.35 111.125 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 4.3 t-160 -52.26 -22.9 4.9 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.2 -0.454 . . . . 73.23 110.828 179.883 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 10.5 m120 -73.88 -42.05 61.3 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.225 -0.443 . . . . 72.34 110.899 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 21.7 tp -82.01 -3.49 54.62 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.169 -0.469 . . . . 44.21 110.913 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.588 ' O ' HG22 ' A' ' 15' ' ' THR . 13.7 m-85 -109.68 -47.64 3.33 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.188 -0.46 . . . . 74.51 110.927 179.903 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -43.6 -29.73 0.52 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.178 -0.465 . . . . 62.34 110.829 -179.904 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -100.95 -41.08 6.95 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.191 -0.459 . . . . 73.41 110.9 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.643 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.6 tp -65.78 -53.52 39.33 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.263 -0.426 . . . . 73.34 110.936 179.912 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.588 HG22 ' O ' ' A' ' 11' ' ' PHE . 9.6 t -93.66 21.17 6.63 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.157 -0.474 . . . . 72.02 111.14 179.932 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 28.5 t-80 -51.04 -24.76 4.08 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.201 -0.454 . . . . 70.44 110.887 179.925 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.0 mtt180 -64.51 -27.22 68.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.207 -0.451 . . . . 64.51 110.851 -179.883 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.555 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.9 tp -111.21 -34.73 6.08 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.193 -0.458 . . . . 61.2 110.93 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.47 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.6 OUTLIER -94.66 23.14 5.59 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.209 -0.45 . . . . 74.52 110.833 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.0 ptm180 -51.44 -30.69 20.4 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.124 -0.489 . . . . 75.42 110.922 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.192 -0.458 . . . . 75.11 110.833 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.1 mmm-85 . . . . . 0 C--O 1.231 0.099 0 CA-C-O 120.771 0.32 . . . . 74.41 110.89 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.52 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.1 OUTLIER -66.36 100.99 0.69 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.204 -0.453 . . . . 71.23 110.935 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 19.8 p -91.36 87.51 6.48 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.242 -0.435 . . . . 53.32 110.91 -179.879 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.52 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -117.3 93.6 2.63 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.147 -0.478 . . . . 75.35 111.12 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.551 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -56.92 -76.5 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.12 -0.491 . . . . 63.21 111.135 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.551 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -109.36 -30.26 8.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.206 -0.452 . . . . 73.1 111.149 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.7 tt -52.2 -20.87 2.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 116.233 -0.44 . . . . 64.2 111.166 179.901 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 14.8 t-160 -48.75 -26.87 2.57 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.169 -0.468 . . . . 73.25 110.822 179.894 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -70.58 -41.23 72.64 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.237 -0.438 . . . . 62.51 110.878 -179.938 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.9 tp -76.83 -4.7 44.99 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.182 -0.463 . . . . 71.34 110.958 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.505 ' O ' HG22 ' A' ' 15' ' ' THR . 22.2 m-85 -109.44 -42.95 4.2 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.156 -0.475 . . . . 73.21 110.918 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.19 -26.47 1.17 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.101 -0.5 . . . . 72.14 110.896 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -105.83 -39.97 5.87 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.202 -0.454 . . . . 73.54 110.896 179.939 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.58 HD23 ' C ' ' A' ' 14' ' ' LEU . 4.4 tt -66.43 -51.54 55.87 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.223 -0.444 . . . . 70.41 110.919 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.527 ' N ' HD23 ' A' ' 14' ' ' LEU . 8.8 t -100.9 23.73 10.24 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.184 -0.462 . . . . 70.11 111.146 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 7.1 p-80 -52.09 -22.58 4.27 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.2 -0.455 . . . . 65.35 110.895 179.92 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 6.4 mtt180 -67.26 -26.42 66.55 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.191 -0.459 . . . . 73.42 110.827 -179.862 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.573 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.6 tp -110.53 -35.39 6.04 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.231 -0.441 . . . . 71.23 110.895 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.444 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.2 OUTLIER -95.43 24.49 5.1 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.165 -0.47 . . . . 75.5 110.883 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.78 -30.7 24.03 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.131 -0.486 . . . . 73.02 110.862 -179.898 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.195 -0.457 . . . . 72.25 110.882 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.095 0 CA-C-O 120.771 0.319 . . . . 73.12 110.888 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -81.91 102.38 10.86 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.205 -0.452 . . . . 75.45 110.918 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -94.37 86.9 5.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.241 -0.436 . . . . 61.43 110.836 -179.82 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.439 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -120.32 95.61 3.71 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.123 -0.49 . . . . 72.12 111.16 179.945 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 41.4 p -62.35 -81.56 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.163 -0.472 . . . . 63.23 111.17 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -97.86 -34.62 10.79 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.189 -0.459 . . . . 71.24 111.175 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 6.5 tt -51.79 -22.34 2.59 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.203 -0.453 . . . . 65.41 111.118 179.91 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 10.2 t-160 -47.92 -26.74 1.83 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.156 -0.474 . . . . 74.33 110.869 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -68.69 -45.62 71.19 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.201 -0.454 . . . . 74.22 110.885 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 21.6 tp -70.92 -11.27 60.87 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.205 -0.452 . . . . 74.14 110.904 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.525 ' O ' HG22 ' A' ' 15' ' ' THR . 27.2 m-85 -101.29 -43.5 5.94 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.222 -0.444 . . . . 71.43 110.864 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.6 ptm180 -46.28 -26.85 0.88 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.151 -0.477 . . . . 73.51 110.862 -179.916 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 25.2 tptp -103.95 -40.83 6.06 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.228 -0.442 . . . . 64.35 110.878 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.681 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.3 tp -65.89 -53.11 43.8 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.199 -0.455 . . . . 54.24 110.906 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.525 HG22 ' O ' ' A' ' 11' ' ' PHE . 10.2 t -96.75 19.26 12.77 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.224 -0.444 . . . . 53.22 111.161 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -50.57 -24.72 3.43 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.21 -0.45 . . . . 62.2 110.899 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 12.7 mtp180 -64.8 -27.42 68.87 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.2 -0.455 . . . . 74.43 110.888 -179.905 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.468 ' O ' HD12 ' A' ' 18' ' ' LEU . 5.1 tp -110.87 -40.53 4.5 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.187 -0.46 . . . . 74.22 110.947 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -94.13 30.07 1.99 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.169 -0.468 . . . . 72.31 110.855 179.924 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.89 -31.56 17.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.17 -0.468 . . . . 65.12 110.84 -179.909 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 80.1 mtt180 . . . . . 0 C--N 1.328 -0.339 0 CA-C-N 116.213 -0.449 . . . . 60.11 110.883 -179.911 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.817 0.341 . . . . 74.2 110.832 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.529 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.1 OUTLIER -105.15 101.08 10.65 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.177 -0.465 . . . . 64.34 110.905 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 63.0 m -91.4 87.55 6.48 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.269 -0.423 . . . . 75.53 110.872 -179.866 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.529 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -117.24 93.55 2.61 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.123 -0.49 . . . . 64.52 111.08 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.562 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -56.95 -76.49 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.168 -0.469 . . . . 73.12 111.127 179.937 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.562 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -109.35 -30.2 8.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.225 -0.443 . . . . 74.03 111.181 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.6 tt -52.27 -20.88 2.11 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.184 -0.462 . . . . 50.44 111.124 179.917 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' HIS . . . . . 0.4 ' CG ' HG13 ' A' ' 4' ' ' ILE . 15.0 t-160 -48.7 -26.83 2.51 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.149 -0.478 . . . . 61.11 110.843 179.885 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -70.65 -41.29 72.34 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.194 -0.457 . . . . 75.14 110.873 -179.902 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.7 tp -76.88 -4.74 45.32 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.172 -0.467 . . . . 71.41 110.909 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.51 ' O ' HG22 ' A' ' 15' ' ' THR . 21.9 m-85 -109.41 -42.99 4.2 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.18 -0.464 . . . . 72.04 110.897 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.21 -26.47 1.18 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.135 -0.484 . . . . 71.53 110.833 -179.896 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.2 tttt -105.96 -39.8 5.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.196 -0.456 . . . . 74.43 110.89 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.575 HD23 ' C ' ' A' ' 14' ' ' LEU . 4.4 tt -66.59 -51.48 55.89 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.202 -0.454 . . . . 75.33 110.938 179.925 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.528 ' N ' HD23 ' A' ' 14' ' ' LEU . 8.9 t -100.85 23.52 10.49 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.177 -0.465 . . . . 74.01 111.187 179.897 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 6.4 p-80 -51.94 -22.76 4.17 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.164 -0.471 . . . . 74.41 110.891 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 28.8 ptt180 -67.03 -26.56 66.83 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.224 -0.444 . . . . 73.53 110.886 -179.903 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.573 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.6 tp -110.47 -35.25 6.09 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.219 -0.446 . . . . 73.04 110.871 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.439 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.2 OUTLIER -95.48 24.8 4.88 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.188 -0.46 . . . . 75.45 110.9 179.947 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.8 -30.37 22.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.105 -0.498 . . . . 73.25 110.915 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.179 -0.464 . . . . 70.04 110.877 -179.917 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 75.0 mtp180 . . . . . 0 C--O 1.23 0.071 0 CA-C-O 120.829 0.347 . . . . 75.23 110.876 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.467 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -62.1 100.47 0.17 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.149 -0.478 . . . . 65.01 110.951 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.0 m -92.66 87.01 5.74 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.246 -0.434 . . . . 70.34 110.838 -179.786 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.467 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -120.92 95.61 3.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.141 -0.481 . . . . 74.14 111.117 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.554 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -55.64 -78.7 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.2 -0.455 . . . . 71.33 111.126 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.554 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -103.85 -34.35 8.56 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.188 -0.46 . . . . 71.14 111.176 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 11.0 tt -51.6 -20.87 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.165 -0.471 . . . . 55.31 111.144 179.89 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' HIS . . . . . 0.407 ' CG ' HG13 ' A' ' 4' ' ' ILE . 19.8 t-160 -46.39 -29.23 1.61 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.181 -0.463 . . . . 60.51 110.886 179.904 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.9 m-80 -65.08 -45.16 86.43 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.195 -0.457 . . . . 73.31 110.913 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.9 tp -70.22 -10.04 57.69 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.131 -0.486 . . . . 74.11 110.956 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.416 ' O ' HG22 ' A' ' 15' ' ' THR . 47.8 m-85 -103.17 -40.07 6.6 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.169 -0.469 . . . . 75.22 110.901 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 2.1 ptm180 -47.88 -26.66 1.77 Allowed 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.125 -0.489 . . . . 75.41 110.829 -179.895 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.7 mtpm? -107.18 -39.05 5.82 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.264 -0.425 . . . . 60.13 110.882 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.55 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.3 tm? -65.03 -50.4 66.36 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.225 -0.443 . . . . 72.44 110.906 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.442 ' N ' HD13 ' A' ' 14' ' ' LEU . 9.6 t -106.2 30.06 6.25 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.213 -0.448 . . . . 72.12 111.124 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.8 p80 -51.64 -25.83 7.85 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.252 -0.431 . . . . 74.11 110.852 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.14 -27.16 69.19 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.211 -0.449 . . . . 75.54 110.86 -179.906 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.3 mt -106.11 -38.07 6.4 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.196 -0.456 . . . . 75.01 110.902 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -95.36 25.41 4.41 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.206 -0.452 . . . . 74.23 110.891 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 21.7 ptt-85 -51.78 -31.01 25.24 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.148 -0.478 . . . . 71.32 110.885 -179.89 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 6.6 mtt-85 . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 116.16 -0.473 . . . . 62.44 110.858 -179.917 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.14 0 CA-C-O 120.749 0.309 . . . . 73.13 110.875 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -82.05 94.02 7.11 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.247 -0.433 . . . . 70.12 110.931 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 19.8 m -73.28 84.15 1.4 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.236 -0.438 . . . . 44.34 110.87 -179.8 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.479 HG22 ' CG2' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -122.0 96.52 4.17 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.108 -0.496 . . . . 53.44 111.124 179.952 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.476 HG23 ' N ' ' A' ' 6' ' ' THR . 9.9 t -81.67 -45.07 16.28 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.175 -0.466 . . . . 71.4 111.162 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.476 ' N ' HG23 ' A' ' 5' ' ' THR . 1.2 m -122.59 -38.44 2.65 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.22 -0.446 . . . . 62.41 111.136 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.479 ' CG2' HG22 ' A' ' 4' ' ' ILE . 3.0 tt -55.79 -18.44 5.01 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.22 -0.446 . . . . 74.01 111.102 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 8.2 t-160 -50.52 -24.26 3.06 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.176 -0.466 . . . . 72.33 110.883 179.83 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 6.4 m120 -72.85 -40.52 65.63 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.193 -0.458 . . . . 72.21 110.932 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 21.2 tp -83.76 -2.47 56.37 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.143 -0.481 . . . . 44.52 110.93 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -111.17 -45.39 3.43 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.178 -0.465 . . . . 74.21 110.852 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 7.5 ptm180 -44.82 -29.48 0.8 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.171 -0.468 . . . . 72.05 110.869 -179.879 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.0 tttp -103.17 -40.58 6.38 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.175 -0.466 . . . . 44.34 110.899 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.523 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.5 tm? -65.15 -51.55 60.51 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.215 -0.448 . . . . 44.12 110.878 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.416 ' N ' HD13 ' A' ' 14' ' ' LEU . 9.0 t -104.42 26.18 9.27 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.222 -0.445 . . . . 62.44 111.168 179.935 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -50.23 -27.27 5.71 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.173 -0.467 . . . . 73.24 110.905 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -60.66 -28.97 69.0 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.132 -0.485 . . . . 74.3 110.88 -179.916 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.7 mt -100.79 -34.86 9.65 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.171 -0.468 . . . . 74.42 110.938 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -95.35 25.58 4.31 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.174 -0.466 . . . . 71.4 110.898 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.43 -26.03 60.52 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.145 -0.479 . . . . 73.14 110.854 -179.906 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 . . . . . 0 C--N 1.329 -0.316 0 CA-C-N 116.198 -0.455 . . . . 64.54 110.871 -179.881 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 47.1 mtp85 . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.841 0.353 . . . . 74.41 110.834 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.528 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -114.79 99.67 7.67 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.141 -0.482 . . . . 74.31 110.925 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -91.33 87.92 6.66 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.247 -0.433 . . . . 64.33 110.82 -179.832 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.528 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -120.6 95.73 3.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.151 -0.477 . . . . 73.12 111.147 179.91 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.567 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -55.81 -78.33 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.138 -0.483 . . . . 63.03 111.177 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.567 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -103.77 -34.55 8.52 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.239 -0.437 . . . . 51.34 111.174 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 11.5 tt -51.94 -20.42 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.333 0 CA-C-N 116.213 -0.449 . . . . 64.1 111.132 179.903 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 20.8 t-160 -46.04 -30.06 1.71 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.17 -0.468 . . . . 73.1 110.853 179.867 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -64.91 -44.88 88.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.24 -0.436 . . . . 74.01 110.882 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 27.0 tp -70.43 -9.74 57.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.156 -0.475 . . . . 75.53 110.883 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.483 ' O ' HG22 ' A' ' 15' ' ' THR . 45.1 m-85 -103.1 -40.49 6.44 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.245 -0.434 . . . . 75.53 110.901 179.908 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 2.3 ptm180 -47.55 -26.8 1.55 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.143 -0.48 . . . . 74.34 110.91 -179.91 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 15.7 mtpt -107.21 -38.81 5.88 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.186 -0.461 . . . . 63.5 110.9 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.531 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.5 tm? -64.77 -50.64 66.0 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.262 -0.426 . . . . 70.2 110.896 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.483 HG22 ' O ' ' A' ' 11' ' ' PHE . 8.9 t -103.58 30.13 5.23 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.219 -0.446 . . . . 72.24 111.108 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 39.2 t-80 -51.43 -26.68 8.45 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.249 -0.432 . . . . 71.33 110.845 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.29 -27.69 69.2 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.19 -0.459 . . . . 74.53 110.843 -179.867 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 3.6 mt -105.99 -40.86 5.55 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.172 -0.467 . . . . 61.54 110.933 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 3.1 m-30 -101.29 36.59 1.97 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.184 -0.462 . . . . 72.51 110.838 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.83 -31.07 26.09 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.176 -0.466 . . . . 75.11 110.894 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.1 mtm-85 . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.235 -0.439 . . . . 53.12 110.846 -179.904 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 . . . . . 0 C--O 1.231 0.109 0 CA-C-O 120.758 0.313 . . . . 72.21 110.869 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.456 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -86.03 101.03 12.57 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.208 -0.451 . . . . 75.34 110.943 -179.957 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -93.05 86.79 5.51 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.265 -0.425 . . . . 64.15 110.85 -179.798 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.456 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -120.85 95.57 3.65 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.148 -0.478 . . . . 73.23 111.115 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.566 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -55.53 -78.71 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.192 -0.458 . . . . 75.31 111.168 179.951 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.566 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -103.82 -34.33 8.58 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.198 -0.455 . . . . 71.41 111.157 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 11.5 tt -51.53 -21.0 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 116.171 -0.468 . . . . 71.41 111.118 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 19.3 t-160 -46.3 -29.44 1.64 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.22 -0.445 . . . . 75.1 110.817 179.903 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -64.58 -45.18 88.12 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.235 -0.439 . . . . 63.13 110.9 -179.912 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 26.8 tp -70.64 -9.86 58.0 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.182 -0.463 . . . . 70.12 110.943 179.917 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 46.1 m-85 -102.48 -41.25 6.35 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.217 -0.447 . . . . 65.04 110.864 179.925 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.2 ptm180 -47.26 -27.27 1.47 Allowed 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.188 -0.46 . . . . 74.12 110.859 -179.905 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.3 tttp -105.52 -40.34 5.82 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.248 -0.433 . . . . 74.51 110.919 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.542 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.3 tm? -64.98 -50.87 64.67 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.212 -0.449 . . . . 71.41 110.914 179.915 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.459 ' N ' HD13 ' A' ' 14' ' ' LEU . 9.0 t -106.38 27.09 9.07 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.193 -0.458 . . . . 74.24 111.189 179.899 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 55.4 t-80 -50.51 -27.38 6.51 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.211 -0.45 . . . . 75.44 110.812 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.43 ' NE ' HD21 ' A' ' 18' ' ' LEU . 4.7 ptt180 -61.53 -28.66 69.48 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.237 -0.438 . . . . 72.24 110.819 -179.892 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.43 HD21 ' NE ' ' A' ' 17' ' ' ARG . 3.1 mt -103.88 -36.42 7.81 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.22 -0.445 . . . . 63.32 110.986 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -95.41 26.37 3.89 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.136 -0.484 . . . . 75.53 110.855 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.85 -25.49 63.32 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.164 -0.471 . . . . 73.35 110.833 -179.899 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.3 ptm180 . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.214 -0.448 . . . . 72.02 110.882 -179.916 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 64.1 mtt180 . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.763 0.316 . . . . 72.41 110.847 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.503 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -74.96 102.61 4.86 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 71.44 110.873 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -91.66 87.78 6.46 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.204 -0.453 . . . . 72.12 110.873 -179.879 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.503 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -120.08 95.83 3.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.118 -0.492 . . . . 65.41 111.054 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 47.5 p -63.48 -78.89 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.144 -0.48 . . . . 71.12 111.158 179.889 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -103.19 -31.05 10.31 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.201 -0.454 . . . . 72.5 111.118 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 2.4 tt -53.46 -20.75 3.49 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.172 -0.467 . . . . 75.4 111.127 179.924 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 8.3 t-160 -49.08 -25.37 2.05 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.176 -0.465 . . . . 62.3 110.824 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.1 t30 -70.43 -53.02 18.12 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.201 -0.454 . . . . 73.34 110.872 -179.908 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -63.78 -27.73 69.39 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.21 -0.45 . . . . 74.31 110.876 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.568 ' O ' HG22 ' A' ' 15' ' ' THR . 21.4 m-85 -84.92 -43.76 13.77 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.266 -0.425 . . . . 75.05 110.899 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.94 -28.06 1.04 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.115 -0.493 . . . . 63.12 110.876 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.2 tttt -102.98 -39.69 6.81 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.201 -0.454 . . . . 72.22 110.919 179.938 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.677 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.2 tp -66.19 -53.05 42.08 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.214 -0.448 . . . . 72.12 110.946 179.919 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.568 HG22 ' O ' ' A' ' 11' ' ' PHE . 9.7 t -96.18 20.89 9.61 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.161 -0.472 . . . . 63.24 111.123 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 52.6 t60 -51.88 -23.87 5.48 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.203 -0.453 . . . . 71.24 110.817 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -66.56 -26.22 67.02 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.247 -0.433 . . . . 73.44 110.878 -179.885 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.427 ' O ' HD12 ' A' ' 18' ' ' LEU . 5.6 tp -110.72 -40.06 4.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.23 -0.441 . . . . 63.55 110.942 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -94.28 28.83 2.39 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.246 -0.433 . . . . 65.45 110.892 179.94 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.9 ptp180 -51.11 -31.02 17.93 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.094 -0.503 . . . . 75.14 110.91 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.297 0 CA-C-N 116.2 -0.454 . . . . 61.15 110.887 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.4 ptp85 . . . . . 0 C--O 1.231 0.101 0 CA-C-O 120.857 0.361 . . . . 72.53 110.837 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.494 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.1 OUTLIER -94.54 100.18 12.2 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.152 -0.477 . . . . 75.22 110.952 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -91.8 87.44 6.27 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.185 -0.461 . . . . 75.03 110.86 -179.835 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.494 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -118.54 93.45 2.55 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.112 -0.494 . . . . 74.4 111.153 179.944 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.55 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -53.95 -75.93 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.174 -0.466 . . . . 42.5 111.107 -179.972 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.55 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -112.28 -30.1 7.31 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.198 -0.456 . . . . 62.43 111.122 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.5 tt -51.16 -21.88 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.219 -0.446 . . . . 75.35 111.171 179.873 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' HIS . . . . . 0.403 ' CG ' HG13 ' A' ' 4' ' ' ILE . 1.1 t60 -47.1 -28.09 1.63 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.17 -0.468 . . . . 62.53 110.88 179.911 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 80.9 m-20 -68.16 -47.04 69.1 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.22 -0.446 . . . . 53.53 110.908 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 24.9 tp -69.49 -12.89 62.02 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.175 -0.466 . . . . 74.12 110.932 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.57 ' O ' HG22 ' A' ' 15' ' ' THR . 23.7 m-85 -99.18 -44.01 6.42 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.195 -0.457 . . . . 71.4 110.869 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -45.81 -27.44 0.85 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.138 -0.483 . . . . 73.1 110.881 -179.899 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -103.06 -40.67 6.38 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.2 -0.455 . . . . 54.4 110.888 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.68 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.3 tp -66.01 -53.23 41.26 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.233 -0.439 . . . . 75.44 110.914 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.57 HG22 ' O ' ' A' ' 11' ' ' PHE . 9.0 t -95.44 22.06 7.42 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.197 -0.456 . . . . 62.35 111.123 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -51.26 -24.21 4.25 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.217 -0.447 . . . . 74.03 110.874 179.897 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -65.62 -26.72 67.95 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.245 -0.434 . . . . 74.33 110.868 -179.902 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.459 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.8 tp -111.2 -42.47 3.93 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.222 -0.445 . . . . 72.53 110.885 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.428 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.1 OUTLIER -93.69 30.92 1.67 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.184 -0.462 . . . . 71.32 110.909 179.931 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.0 ptt180 -50.92 -31.22 16.95 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.144 -0.48 . . . . 71.1 110.908 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.147 -0.479 . . . . 75.22 110.864 -179.933 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? . . . . . 0 C--O 1.23 0.071 0 CA-C-O 120.819 0.342 . . . . 75.4 110.895 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -110.64 96.04 5.94 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.173 -0.467 . . . . 75.41 110.927 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -75.25 81.87 2.37 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.248 -0.433 . . . . 62.22 110.85 -179.795 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.468 HG22 ' CG2' ' A' ' 7' ' ' ILE . 0.5 OUTLIER -121.71 95.24 3.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.084 -0.507 . . . . 32.35 111.119 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 5' ' ' THR . . . . . 0.484 HG23 ' N ' ' A' ' 6' ' ' THR . 10.0 t -82.54 -44.79 15.48 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.162 -0.472 . . . . 52.44 111.083 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' THR . . . . . 0.484 ' N ' HG23 ' A' ' 5' ' ' THR . 1.1 m -122.85 -38.18 2.65 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.238 -0.437 . . . . 73.04 111.126 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.468 ' CG2' HG22 ' A' ' 4' ' ' ILE . 3.2 tt -54.53 -20.76 5.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.219 -0.446 . . . . 74.34 111.119 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 4.8 t-160 -51.7 -23.46 4.5 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.185 -0.462 . . . . 71.31 110.871 179.881 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -71.01 -42.41 69.62 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.183 -0.462 . . . . 73.34 110.856 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.433 HD23 ' C ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -80.05 -18.59 49.7 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.2 -0.454 . . . . 73.01 110.928 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 11' ' ' PHE . . . . . 0.586 ' O ' HG22 ' A' ' 15' ' ' THR . 12.5 m-85 -91.52 -48.49 6.84 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.191 -0.459 . . . . 74.11 110.881 179.908 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.07 -27.13 0.53 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.171 -0.468 . . . . 71.1 110.848 -179.901 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.1 tttt -100.84 -40.7 7.17 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.214 -0.448 . . . . 63.23 110.901 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.636 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.7 tp -68.87 -52.78 26.06 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.23 -0.441 . . . . 75.2 110.921 179.883 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.586 HG22 ' O ' ' A' ' 11' ' ' PHE . 9.6 t -93.97 19.46 9.03 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.223 -0.444 . . . . 63.43 111.152 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 5.2 p-80 -51.14 -24.64 4.29 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.223 -0.444 . . . . 72.13 110.881 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 10.4 ptm180 -65.3 -27.35 68.56 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.217 -0.447 . . . . 64.42 110.848 -179.889 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.532 ' O ' HD12 ' A' ' 18' ' ' LEU . 5.4 tp -110.14 -34.22 6.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.234 -0.439 . . . . 71.02 110.904 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.422 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.7 OUTLIER -94.54 21.56 7.12 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.218 -0.447 . . . . 51.02 110.886 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.4 ptm180 -51.73 -30.89 24.22 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.149 -0.478 . . . . 72.43 110.864 -179.895 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.188 -0.46 . . . . 73.32 110.916 -179.908 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 26.9 mmt-85 . . . . . 0 C--O 1.231 0.104 0 CA-C-O 120.825 0.345 . . . . 64.05 110.868 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.506 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -110.03 101.63 10.42 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.206 -0.452 . . . . 73.45 110.876 -179.946 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -91.37 87.98 6.66 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.224 -0.444 . . . . 74.34 110.85 -179.861 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.506 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -120.02 95.84 3.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.162 -0.472 . . . . 73.41 111.141 179.902 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 42.2 p -64.5 -80.84 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.18 -0.464 . . . . 54.44 111.09 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -98.52 -32.87 11.24 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.216 -0.447 . . . . 61.32 111.144 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 6.0 tt -53.43 -20.88 3.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.315 0 CA-C-N 116.201 -0.454 . . . . 63.32 111.16 179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 7.8 t-160 -49.44 -25.81 2.86 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.142 -0.481 . . . . 72.11 110.865 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 3.6 m120 -71.54 -39.92 70.39 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.199 -0.455 . . . . 74.45 110.881 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.4 tp -77.26 -4.03 42.8 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.197 -0.456 . . . . 62.52 110.929 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.443 ' O ' HG22 ' A' ' 15' ' ' THR . 27.3 m-85 -111.48 -41.21 4.16 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.2 -0.454 . . . . 74.1 110.874 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -48.36 -25.54 1.65 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.174 -0.467 . . . . 73.23 110.875 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.8 tttt -108.29 -39.03 5.58 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.185 -0.461 . . . . 73.25 110.873 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.519 ' C ' HD13 ' A' ' 14' ' ' LEU . 1.5 tm? -66.14 -50.52 63.7 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.234 -0.439 . . . . 65.13 110.928 179.908 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.443 HG22 ' O ' ' A' ' 11' ' ' PHE . 8.9 t -105.05 23.8 13.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.159 -0.473 . . . . 71.21 111.138 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 3.4 p80 -50.61 -28.39 8.68 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.216 -0.447 . . . . 75.4 110.905 179.916 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.48 -28.59 69.94 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.151 -0.477 . . . . 75.2 110.87 -179.901 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.506 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.6 tp -104.84 -38.72 6.55 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.194 -0.457 . . . . 74.24 110.896 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -95.7 27.87 3.28 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.201 -0.454 . . . . 71.41 110.88 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.96 -29.78 30.97 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.142 -0.481 . . . . 70.35 110.915 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.0 ptm180 . . . . . 0 C--N 1.329 -0.306 0 CA-C-N 116.174 -0.466 . . . . 64.31 110.883 -179.938 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.761 0.315 . . . . 73.34 110.879 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -111.38 96.35 6.06 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.207 -0.451 . . . . 64.53 110.913 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.8 m -76.06 83.86 2.92 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.209 -0.451 . . . . 62.22 110.869 -179.807 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.467 HG22 ' CG2' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -121.3 95.49 3.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.152 -0.476 . . . . 63.22 111.193 179.933 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.478 HG23 ' N ' ' A' ' 6' ' ' THR . 10.0 t -82.98 -44.47 15.23 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.21 -0.45 . . . . 75.51 111.143 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.478 ' N ' HG23 ' A' ' 5' ' ' THR . 1.2 m -122.42 -38.47 2.67 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.172 -0.467 . . . . 73.12 111.132 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.467 ' CG2' HG22 ' A' ' 4' ' ' ILE . 2.8 tt -55.17 -19.82 5.53 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.35 0 CA-C-N 116.254 -0.43 . . . . 74.13 111.096 179.93 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 7.0 t-160 -51.26 -24.06 4.08 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.21 -0.45 . . . . 61.43 110.825 179.908 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -74.97 -40.2 60.87 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.21 -0.45 . . . . 65.03 110.86 -179.916 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 18.3 tp -82.04 -0.55 44.9 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.203 -0.453 . . . . 42.12 110.906 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.451 ' O ' HG22 ' A' ' 15' ' ' THR . 16.9 m-85 -115.28 -42.96 3.11 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.202 -0.454 . . . . 65.24 110.863 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -47.49 -26.43 1.39 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.106 -0.497 . . . . 61.5 110.895 -179.925 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -107.56 -38.73 5.82 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.183 -0.462 . . . . 63.54 110.91 179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.521 ' C ' HD13 ' A' ' 14' ' ' LEU . 1.6 tm? -66.25 -50.74 62.73 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.253 -0.431 . . . . 62.41 110.921 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.453 ' HG1' ' HB3' ' A' ' 18' ' ' LEU . 9.7 t -104.36 23.8 12.59 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.206 -0.452 . . . . 74.11 111.126 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.3 p80 -50.56 -28.78 9.28 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.236 -0.438 . . . . 72.51 110.888 179.901 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.1 ptt180 -62.36 -29.1 70.23 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.209 -0.45 . . . . 63.05 110.857 -179.914 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.599 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.0 tp -102.92 -38.19 7.49 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.225 -0.443 . . . . 64.32 110.907 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -95.74 28.21 3.15 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.193 -0.458 . . . . 71.25 110.903 179.919 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.8 ptt180 -54.5 -27.27 36.87 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 73.43 110.893 -179.938 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.328 -0.336 0 CA-C-N 116.221 -0.445 . . . . 75.14 110.87 -179.924 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.1 mmt180 . . . . . 0 C--O 1.231 0.107 0 CA-C-O 120.792 0.329 . . . . 74.23 110.869 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.533 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -101.95 100.98 11.32 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.191 -0.458 . . . . 75.1 110.92 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -91.33 87.71 6.57 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.196 -0.456 . . . . 63.22 110.876 -179.876 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.533 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -118.35 93.78 2.73 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.14 -0.482 . . . . 74.43 111.126 179.928 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.558 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -54.38 -76.45 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.158 -0.474 . . . . 64.3 111.184 179.937 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.558 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -109.88 -31.31 7.46 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.201 -0.454 . . . . 74.31 111.146 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 8.2 tt -51.16 -22.13 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.342 0 CA-C-N 116.233 -0.44 . . . . 73.52 111.131 179.893 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 18.8 t-160 -45.87 -30.08 1.59 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.123 -0.49 . . . . 75.52 110.822 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 40.4 m-80 -66.39 -46.39 76.81 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.271 -0.422 . . . . 75.23 110.887 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.3 tp -66.81 -13.75 61.88 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.188 -0.46 . . . . 44.0 110.943 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.426 ' HA ' ' HB3' ' A' ' 14' ' ' LEU . 43.6 m-85 -99.54 -41.06 7.53 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.194 -0.457 . . . . 64.05 110.893 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.53 -26.34 1.39 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.092 -0.504 . . . . 74.33 110.868 -179.889 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.4 mtpm? -107.09 -38.43 6.01 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.204 -0.453 . . . . 71.25 110.894 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.556 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.3 tm? -64.98 -50.85 64.71 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.177 -0.465 . . . . 70.33 110.897 179.935 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.457 ' N ' HD13 ' A' ' 14' ' ' LEU . 13.1 t -108.66 28.28 8.56 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.217 -0.447 . . . . 73.4 111.155 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.3 t60 -52.8 -24.67 9.37 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.215 -0.448 . . . . 75.52 110.863 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.39 -26.61 66.54 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.167 -0.47 . . . . 73.42 110.844 -179.88 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.49 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.9 tp -105.62 -37.88 6.61 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.222 -0.444 . . . . 73.43 110.924 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.457 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.4 OUTLIER -95.84 24.42 5.45 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.238 -0.437 . . . . 72.21 110.874 179.951 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 43.0 ptt85 -51.37 -31.6 22.84 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.103 -0.498 . . . . 75.43 110.847 -179.91 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 116.186 -0.461 . . . . 73.32 110.901 -179.907 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 7.3 mtt85 . . . . . 0 C--O 1.231 0.131 0 CA-C-O 120.812 0.339 . . . . 75.25 110.842 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.52 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -116.34 100.99 8.28 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.205 -0.452 . . . . 74.23 110.961 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.1 m -91.42 87.62 6.5 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.269 -0.423 . . . . 71.24 110.831 -179.795 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.52 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -118.17 93.65 2.66 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.107 -0.497 . . . . 65.23 111.093 179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.546 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -54.37 -76.32 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.232 -0.44 . . . . 75.12 111.186 179.917 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.546 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -110.24 -31.3 7.37 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.229 -0.441 . . . . 72.32 111.101 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 7.6 tt -51.17 -22.15 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.204 -0.453 . . . . 73.51 111.115 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 19.1 t-160 -45.79 -30.14 1.55 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.199 -0.455 . . . . 74.41 110.833 179.887 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 9.8 m-80 -66.7 -46.62 74.99 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.217 -0.447 . . . . 74.32 110.882 -179.907 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.0 tp -66.49 -14.0 61.65 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.162 -0.472 . . . . 70.31 110.903 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.443 ' HA ' ' HB3' ' A' ' 14' ' ' LEU . 41.6 m-85 -99.53 -41.01 7.55 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.2 -0.454 . . . . 64.21 110.871 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.45 -26.28 1.31 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.155 -0.475 . . . . 75.11 110.883 -179.902 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 20.5 mtpt -107.32 -38.39 5.97 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.226 -0.443 . . . . 75.3 110.912 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.551 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.3 tm? -64.87 -50.87 64.89 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.199 -0.455 . . . . 65.11 110.93 179.909 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.468 HG23 ' HB2' ' A' ' 19' ' ' PHE . 12.7 t -107.73 28.77 7.86 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.183 -0.462 . . . . 75.44 111.13 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 7.9 t60 -52.44 -25.34 9.79 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.231 -0.44 . . . . 63.23 110.837 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 18.6 ptt180 -66.56 -26.96 67.38 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.191 -0.459 . . . . 74.22 110.859 -179.858 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.506 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.7 tp -105.5 -38.74 6.35 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.177 -0.465 . . . . 75.03 110.903 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.468 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.4 OUTLIER -95.48 25.16 4.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.188 -0.46 . . . . 64.34 110.887 179.949 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.3 ptm180 -51.27 -30.95 19.49 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.169 -0.469 . . . . 60.24 110.874 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.6 mtt-85 . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 116.213 -0.449 . . . . 73.53 110.88 -179.989 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 7.1 mtp180 . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.795 0.331 . . . . 75.14 110.853 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.529 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -100.95 100.71 11.37 Favored 'General case' 0 C--N 1.327 -0.373 0 CA-C-N 116.183 -0.462 . . . . 75.24 110.926 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -91.29 87.65 6.57 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.237 -0.438 . . . . 62.33 110.846 -179.788 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.529 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -118.28 93.63 2.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.145 -0.479 . . . . 73.22 111.15 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.555 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -54.33 -76.2 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.181 -0.463 . . . . 62.54 111.112 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.555 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -110.86 -30.88 7.36 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.24 -0.437 . . . . 60.24 111.14 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 6.8 tt -51.39 -21.89 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.321 0 CA-C-N 116.205 -0.452 . . . . 74.22 111.119 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . 0.4 ' CG ' HG13 ' A' ' 4' ' ' ILE . 19.3 t-160 -46.14 -29.83 1.69 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.213 -0.448 . . . . 73.25 110.848 179.907 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 19.7 m-20 -67.17 -46.86 72.71 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.227 -0.442 . . . . 70.44 110.874 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.9 tp -66.67 -13.6 61.44 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.151 -0.477 . . . . 71.34 110.901 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.425 ' O ' HG22 ' A' ' 15' ' ' THR . 34.8 m-85 -100.3 -40.12 7.68 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.223 -0.444 . . . . 73.54 110.858 179.935 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.28 -25.48 1.57 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.174 -0.466 . . . . 75.4 110.862 -179.895 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.2 tttp -108.1 -39.19 5.57 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.222 -0.444 . . . . 54.11 110.91 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.531 ' C ' HD13 ' A' ' 14' ' ' LEU . 1.4 tm? -65.89 -50.49 64.31 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.235 -0.439 . . . . 73.12 110.909 179.906 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.425 HG22 ' O ' ' A' ' 11' ' ' PHE . 9.4 t -105.66 24.3 12.46 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.181 -0.463 . . . . 51.22 111.152 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 16.6 p-80 -50.98 -28.04 9.01 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.224 -0.444 . . . . 65.02 110.832 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.37 -28.41 69.98 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.194 -0.457 . . . . 74.12 110.86 -179.881 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.501 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.4 tp -104.17 -41.16 5.89 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.204 -0.453 . . . . 62.03 110.929 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -95.54 28.86 2.79 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.169 -0.469 . . . . 61.31 110.847 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 10.1 ptm180 -51.7 -31.11 24.79 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 64.54 110.912 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 9.2 ptm180 . . . . . 0 C--N 1.329 -0.288 0 CA-C-N 116.192 -0.458 . . . . 75.44 110.847 -179.916 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 30.9 mmt180 . . . . . 0 C--O 1.23 0.077 0 CA-C-O 120.821 0.343 . . . . 73.14 110.87 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.518 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -78.84 100.93 7.39 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.194 -0.457 . . . . 73.1 110.928 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 12.3 m -91.33 87.59 6.53 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.234 -0.439 . . . . 54.21 110.85 -179.842 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.518 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -117.82 93.62 2.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.309 0 CA-C-N 116.152 -0.477 . . . . 65.12 111.134 179.914 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.55 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -54.49 -76.35 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.209 -0.45 . . . . 74.32 111.091 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.55 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -110.36 -31.08 7.42 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.226 -0.443 . . . . 73.52 111.167 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 6.9 tt -51.43 -21.96 1.96 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.348 0 CA-C-N 116.234 -0.439 . . . . 64.0 111.117 179.902 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 19.4 t-160 -45.96 -30.02 1.64 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.17 -0.468 . . . . 71.23 110.868 179.881 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 5.9 m120 -66.96 -46.97 73.05 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.199 -0.455 . . . . 75.2 110.874 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.4 tp -66.42 -13.84 61.31 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.153 -0.476 . . . . 61.13 110.903 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.407 ' O ' HG22 ' A' ' 15' ' ' THR . 36.6 m-85 -99.96 -40.18 7.79 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.198 -0.455 . . . . 72.51 110.879 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -48.21 -25.63 1.6 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.133 -0.485 . . . . 73.31 110.879 -179.925 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 1.9 tttt -107.88 -39.41 5.56 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.198 -0.456 . . . . 74.0 110.923 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.543 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.4 tm? -65.67 -50.53 64.6 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.201 -0.454 . . . . 74.33 110.959 179.874 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.431 ' HG1' ' HB3' ' A' ' 18' ' ' LEU . 9.3 t -106.02 24.87 11.7 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.18 -0.464 . . . . 73.54 111.104 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.4 p80 -50.96 -27.66 8.14 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.226 -0.443 . . . . 74.11 110.866 179.885 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.6 mtp180 -63.55 -28.13 69.73 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.179 -0.464 . . . . 73.41 110.897 -179.902 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.528 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.7 tp -105.12 -37.7 6.83 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.209 -0.451 . . . . 73.14 110.902 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -95.19 24.48 4.94 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.227 -0.442 . . . . 64.01 110.838 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -51.81 -31.21 26.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.172 -0.467 . . . . 74.43 110.87 -179.919 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 79.5 mtt-85 . . . . . 0 C--N 1.329 -0.326 0 CA-C-N 116.217 -0.447 . . . . 72.34 110.828 -179.874 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 6.5 ptm180 . . . . . 0 C--O 1.231 0.099 0 CA-C-O 120.788 0.327 . . . . 74.34 110.909 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -72.27 95.72 1.74 Allowed 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.184 -0.462 . . . . 73.24 110.927 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.4 p -75.83 84.16 2.78 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.223 -0.444 . . . . 74.21 110.869 -179.872 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.466 HG22 ' CG2' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -121.4 95.56 3.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.105 -0.498 . . . . 74.12 111.146 179.928 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.479 HG23 ' N ' ' A' ' 6' ' ' THR . 10.0 t -81.67 -44.81 16.63 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.21 -0.45 . . . . 75.25 111.134 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.479 ' N ' HG23 ' A' ' 5' ' ' THR . 1.2 m -122.75 -38.78 2.59 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.244 -0.435 . . . . 72.33 111.134 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.466 ' CG2' HG22 ' A' ' 4' ' ' ILE . 2.6 tt -54.76 -20.21 5.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.196 -0.456 . . . . 62.45 111.158 179.933 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 7.5 t-160 -49.81 -25.42 3.06 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.189 -0.46 . . . . 73.31 110.82 179.861 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 64.1 m-80 -73.66 -48.2 34.09 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.185 -0.461 . . . . 72.05 110.921 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.8 tp -69.16 -14.73 63.15 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.148 -0.478 . . . . 71.3 110.913 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.451 ' O ' HG22 ' A' ' 15' ' ' THR . 18.6 m-85 -100.45 -40.33 7.51 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.177 -0.465 . . . . 72.1 110.871 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -47.48 -26.61 1.43 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.164 -0.471 . . . . 74.22 110.877 -179.916 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.1 tttt -107.16 -39.42 5.72 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.201 -0.454 . . . . 52.14 110.878 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.528 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.5 tm? -65.6 -50.75 63.94 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.231 -0.441 . . . . 55.22 110.955 179.889 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.451 HG22 ' O ' ' A' ' 11' ' ' PHE . 9.0 t -104.36 23.94 12.37 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.228 -0.442 . . . . 53.21 111.142 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -51.01 -28.5 10.18 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.241 -0.436 . . . . 74.23 110.846 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -62.9 -28.91 70.37 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.2 -0.455 . . . . 75.14 110.865 -179.898 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.564 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.7 tp -103.02 -34.5 8.89 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.187 -0.46 . . . . 64.41 110.92 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -95.74 23.38 6.26 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.147 -0.479 . . . . 64.13 110.845 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.3 ptm180 -52.94 -30.23 33.38 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.174 -0.467 . . . . 53.24 110.837 -179.893 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.3 ptt180 . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.182 -0.463 . . . . 74.53 110.924 -179.961 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 25.6 mtp180 . . . . . 0 N--CA 1.457 -0.082 0 CA-C-O 120.784 0.326 . . . . 64.53 110.851 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -102.68 95.42 6.2 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.198 -0.455 . . . . 62.03 110.936 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 9.1 m -75.36 86.54 2.53 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.228 -0.442 . . . . 75.21 110.846 -179.811 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.47 HG22 ' CG2' ' A' ' 7' ' ' ILE . 0.3 OUTLIER -121.28 96.59 4.29 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 116.082 -0.508 . . . . 73.31 111.127 179.962 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.474 HG23 ' N ' ' A' ' 6' ' ' THR . 10.2 t -83.05 -44.49 15.13 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.16 -0.473 . . . . 60.11 111.102 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.474 ' N ' HG23 ' A' ' 5' ' ' THR . 1.2 m -121.86 -39.17 2.65 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.249 -0.432 . . . . 52.34 111.164 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.47 ' CG2' HG22 ' A' ' 4' ' ' ILE . 2.6 tt -55.67 -18.53 4.86 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.348 0 CA-C-N 116.263 -0.426 . . . . 71.11 111.082 179.896 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 8.6 t-160 -50.47 -24.85 3.41 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.184 -0.462 . . . . 73.13 110.854 179.881 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -74.23 -40.27 62.53 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.217 -0.447 . . . . 75.53 110.89 -179.896 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 16.9 tp -83.4 0.71 44.86 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.14 -0.482 . . . . 73.25 110.899 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.482 ' O ' HG22 ' A' ' 15' ' ' THR . 13.5 m-85 -115.94 -43.48 2.99 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.208 -0.451 . . . . 64.33 110.942 179.889 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 12.0 ptm180 -45.49 -29.11 1.05 Allowed 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.107 -0.497 . . . . 75.04 110.872 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.2 mtpm? -105.95 -39.46 6.0 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.211 -0.45 . . . . 73.04 110.941 179.906 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.516 ' C ' HD13 ' A' ' 14' ' ' LEU . 1.6 tm? -64.24 -51.11 65.23 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.231 -0.441 . . . . 71.13 110.938 179.888 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.482 HG22 ' O ' ' A' ' 11' ' ' PHE . 8.8 t -102.14 31.59 3.88 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.185 -0.461 . . . . 73.51 111.172 179.908 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 6.3 p80 -49.55 -28.34 5.46 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.19 -0.459 . . . . 74.43 110.879 179.924 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 6.9 mtt-85 -57.86 -28.66 64.35 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.189 -0.46 . . . . 63.3 110.889 -179.904 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 9.4 mt -101.94 -39.79 7.18 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.145 -0.48 . . . . 53.31 110.9 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 5.4 m-85 -95.63 34.19 1.52 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.179 -0.464 . . . . 73.51 110.903 179.91 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.0 ptt180 -61.49 -29.67 70.12 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.142 -0.481 . . . . 72.44 110.848 -179.914 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.4 ptm180 . . . . . 0 C--N 1.329 -0.31 0 CA-C-N 116.196 -0.456 . . . . 73.24 110.897 -179.927 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.783 0.325 . . . . 75.53 110.897 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.523 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -79.61 101.49 8.35 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.209 -0.451 . . . . 62.25 110.933 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -91.26 87.35 6.46 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.217 -0.447 . . . . 74.03 110.86 -179.79 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.523 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -117.86 93.56 2.61 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.35 0 CA-C-N 116.176 -0.466 . . . . 62.23 111.099 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.559 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -54.42 -76.24 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.168 -0.469 . . . . 62.25 111.167 179.941 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.559 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -111.07 -30.01 7.65 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.181 -0.463 . . . . 60.52 111.102 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 8.6 tt -51.41 -21.6 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.236 -0.438 . . . . 74.42 111.093 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . 0.404 ' CG ' HG13 ' A' ' 4' ' ' ILE . 17.6 t-160 -47.91 -28.16 2.53 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.219 -0.446 . . . . 72.2 110.863 179.875 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -67.68 -41.17 84.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.208 -0.451 . . . . 75.41 110.854 -179.879 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 23.0 tp -76.01 -5.1 44.8 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.195 -0.457 . . . . 71.21 110.918 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.495 ' O ' HG22 ' A' ' 15' ' ' THR . 28.9 m-85 -107.9 -43.2 4.5 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.169 -0.468 . . . . 74.41 110.884 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.51 -26.62 1.46 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.169 -0.469 . . . . 75.41 110.809 -179.889 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.9 tttt -105.17 -39.92 6.04 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.235 -0.439 . . . . 73.04 110.876 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.577 HD23 ' C ' ' A' ' 14' ' ' LEU . 4.3 tt -66.75 -51.43 55.91 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.27 -0.423 . . . . 74.42 110.928 179.911 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.525 ' N ' HD23 ' A' ' 14' ' ' LEU . 8.8 t -101.75 23.25 11.59 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.212 -0.449 . . . . 73.13 111.089 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 2.5 t60 -52.85 -21.89 4.77 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.226 -0.443 . . . . 73.4 110.868 179.907 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -69.33 -25.48 64.23 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.219 -0.446 . . . . 71.13 110.842 -179.854 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.418 ' O ' HD12 ' A' ' 18' ' ' LEU . 5.7 tp -109.71 -40.6 4.77 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.183 -0.462 . . . . 53.32 110.901 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -95.32 30.43 2.22 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.199 -0.455 . . . . 74.02 110.86 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.75 -30.54 23.01 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.171 -0.468 . . . . 73.02 110.868 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 19.9 mmt85 . . . . . 0 C--N 1.328 -0.332 0 CA-C-N 116.194 -0.457 . . . . 64.45 110.892 -179.97 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.3 mmp_? . . . . . 0 C--O 1.231 0.101 0 CA-C-O 120.814 0.34 . . . . 74.11 110.921 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -84.64 96.03 9.08 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.162 -0.472 . . . . 75.13 110.888 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 11.2 m -75.35 82.82 2.46 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.225 -0.443 . . . . 71.3 110.825 -179.828 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.47 HG22 ' CG2' ' A' ' 7' ' ' ILE . 0.5 OUTLIER -121.59 95.32 3.43 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.152 -0.476 . . . . 74.31 111.17 179.91 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.483 HG23 ' N ' ' A' ' 6' ' ' THR . 10.1 t -83.12 -44.68 14.84 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.174 -0.466 . . . . 54.34 111.126 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.483 ' N ' HG23 ' A' ' 5' ' ' THR . 1.1 m -122.94 -37.24 2.76 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.199 -0.455 . . . . 74.14 111.107 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.47 ' CG2' HG22 ' A' ' 4' ' ' ILE . 2.9 tt -55.35 -19.99 6.33 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.216 -0.447 . . . . 74.35 111.125 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 4.3 t-160 -52.26 -22.9 4.9 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.2 -0.454 . . . . 73.23 110.828 179.883 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 10.5 m120 -73.88 -42.05 61.3 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.225 -0.443 . . . . 72.34 110.899 -179.933 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 21.7 tp -82.01 -3.49 54.62 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.169 -0.469 . . . . 44.21 110.913 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.588 ' O ' HG22 ' A' ' 15' ' ' THR . 13.7 m-85 -109.68 -47.64 3.33 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.188 -0.46 . . . . 74.51 110.927 179.903 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -43.6 -29.73 0.52 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.178 -0.465 . . . . 62.34 110.829 -179.904 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.4 tttp -100.95 -41.08 6.95 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.191 -0.459 . . . . 73.41 110.9 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.643 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.6 tp -65.78 -53.52 39.33 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.263 -0.426 . . . . 73.34 110.936 179.912 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.588 HG22 ' O ' ' A' ' 11' ' ' PHE . 9.6 t -93.66 21.17 6.63 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.157 -0.474 . . . . 72.02 111.14 179.932 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 28.5 t-80 -51.04 -24.76 4.08 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.201 -0.454 . . . . 70.44 110.887 179.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.0 mtt180 -64.51 -27.22 68.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.207 -0.451 . . . . 64.51 110.851 -179.883 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.555 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.9 tp -111.21 -34.73 6.08 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.193 -0.458 . . . . 61.2 110.93 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.47 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.6 OUTLIER -94.66 23.14 5.59 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.209 -0.45 . . . . 74.52 110.833 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.0 ptm180 -51.44 -30.69 20.4 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.124 -0.489 . . . . 75.42 110.922 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.192 -0.458 . . . . 75.11 110.833 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.1 mmm-85 . . . . . 0 C--O 1.231 0.099 0 CA-C-O 120.771 0.32 . . . . 74.41 110.89 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.52 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.1 OUTLIER -66.36 100.99 0.69 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.204 -0.453 . . . . 71.23 110.935 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 19.8 p -91.36 87.51 6.48 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.242 -0.435 . . . . 53.32 110.91 -179.879 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.52 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -117.3 93.6 2.63 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 116.147 -0.478 . . . . 75.35 111.12 179.958 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.551 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -56.92 -76.5 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.12 -0.491 . . . . 63.21 111.135 179.959 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.551 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -109.36 -30.26 8.06 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.206 -0.452 . . . . 73.1 111.149 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.7 tt -52.2 -20.87 2.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.284 0 CA-C-N 116.233 -0.44 . . . . 64.2 111.166 179.901 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 14.8 t-160 -48.75 -26.87 2.57 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.169 -0.468 . . . . 73.25 110.822 179.894 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.7 m-20 -70.58 -41.23 72.64 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.237 -0.438 . . . . 62.51 110.878 -179.938 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.9 tp -76.83 -4.7 44.99 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.182 -0.463 . . . . 71.34 110.958 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.505 ' O ' HG22 ' A' ' 15' ' ' THR . 22.2 m-85 -109.44 -42.95 4.2 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.156 -0.475 . . . . 73.21 110.918 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.19 -26.47 1.17 Allowed 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.101 -0.5 . . . . 72.14 110.896 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -105.83 -39.97 5.87 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.202 -0.454 . . . . 73.54 110.896 179.939 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.58 HD23 ' C ' ' A' ' 14' ' ' LEU . 4.4 tt -66.43 -51.54 55.87 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.223 -0.444 . . . . 70.41 110.919 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.527 ' N ' HD23 ' A' ' 14' ' ' LEU . 8.8 t -100.9 23.73 10.24 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.184 -0.462 . . . . 70.11 111.146 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 7.1 p-80 -52.09 -22.58 4.27 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.2 -0.455 . . . . 65.35 110.895 179.92 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 6.4 mtt180 -67.26 -26.42 66.55 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.191 -0.459 . . . . 73.42 110.827 -179.862 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.573 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.6 tp -110.53 -35.39 6.04 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.231 -0.441 . . . . 71.23 110.895 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.444 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.2 OUTLIER -95.43 24.49 5.1 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.165 -0.47 . . . . 75.5 110.883 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -51.78 -30.7 24.03 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.131 -0.486 . . . . 73.02 110.862 -179.898 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.195 -0.457 . . . . 72.25 110.882 -179.902 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.095 0 CA-C-O 120.771 0.319 . . . . 73.12 110.888 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -81.91 102.38 10.86 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.205 -0.452 . . . . 75.45 110.918 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -94.37 86.9 5.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.241 -0.436 . . . . 61.43 110.836 -179.82 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.439 HG12 ' O ' ' A' ' 4' ' ' ILE . 0.1 OUTLIER -120.32 95.61 3.71 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.123 -0.49 . . . . 72.12 111.16 179.945 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 41.4 p -62.35 -81.56 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.163 -0.472 . . . . 63.23 111.17 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -97.86 -34.62 10.79 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.189 -0.459 . . . . 71.24 111.175 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 6.5 tt -51.79 -22.34 2.59 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.203 -0.453 . . . . 65.41 111.118 179.91 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 10.2 t-160 -47.92 -26.74 1.83 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.156 -0.474 . . . . 74.33 110.869 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -68.69 -45.62 71.19 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.201 -0.454 . . . . 74.22 110.885 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 21.6 tp -70.92 -11.27 60.87 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.205 -0.452 . . . . 74.14 110.904 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.525 ' O ' HG22 ' A' ' 15' ' ' THR . 27.2 m-85 -101.29 -43.5 5.94 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.222 -0.444 . . . . 71.43 110.864 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 3.6 ptm180 -46.28 -26.85 0.88 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.151 -0.477 . . . . 73.51 110.862 -179.916 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 25.2 tptp -103.95 -40.83 6.06 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.228 -0.442 . . . . 64.35 110.878 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.681 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.3 tp -65.89 -53.11 43.8 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.199 -0.455 . . . . 54.24 110.906 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.525 HG22 ' O ' ' A' ' 11' ' ' PHE . 10.2 t -96.75 19.26 12.77 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.224 -0.444 . . . . 53.22 111.161 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -50.57 -24.72 3.43 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.21 -0.45 . . . . 62.2 110.899 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 12.7 mtp180 -64.8 -27.42 68.87 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.2 -0.455 . . . . 74.43 110.888 -179.905 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.468 ' O ' HD12 ' A' ' 18' ' ' LEU . 5.1 tp -110.87 -40.53 4.5 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.187 -0.46 . . . . 74.22 110.947 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -94.13 30.07 1.99 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.169 -0.468 . . . . 72.31 110.855 179.924 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.89 -31.56 17.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.17 -0.468 . . . . 65.12 110.84 -179.909 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 80.1 mtt180 . . . . . 0 C--N 1.328 -0.339 0 CA-C-N 116.213 -0.449 . . . . 60.11 110.883 -179.911 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.23 0.078 0 CA-C-O 120.817 0.341 . . . . 74.2 110.832 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.529 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.1 OUTLIER -105.15 101.08 10.65 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.177 -0.465 . . . . 64.34 110.905 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 63.0 m -91.4 87.55 6.48 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.269 -0.423 . . . . 75.53 110.872 -179.866 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.529 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -117.24 93.55 2.61 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.123 -0.49 . . . . 64.52 111.08 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.562 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -56.95 -76.49 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.168 -0.469 . . . . 73.12 111.127 179.937 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.562 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -109.35 -30.2 8.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.225 -0.443 . . . . 74.03 111.181 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.6 tt -52.27 -20.88 2.11 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.184 -0.462 . . . . 50.44 111.124 179.917 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . 0.4 ' CG ' HG13 ' A' ' 4' ' ' ILE . 15.0 t-160 -48.7 -26.83 2.51 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.149 -0.478 . . . . 61.11 110.843 179.885 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -70.65 -41.29 72.34 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.194 -0.457 . . . . 75.14 110.873 -179.902 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.7 tp -76.88 -4.74 45.32 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.172 -0.467 . . . . 71.41 110.909 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.51 ' O ' HG22 ' A' ' 15' ' ' THR . 21.9 m-85 -109.41 -42.99 4.2 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.18 -0.464 . . . . 72.04 110.897 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.21 -26.47 1.18 Allowed 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.135 -0.484 . . . . 71.53 110.833 -179.896 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 9.2 tttt -105.96 -39.8 5.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.196 -0.456 . . . . 74.43 110.89 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.575 HD23 ' C ' ' A' ' 14' ' ' LEU . 4.4 tt -66.59 -51.48 55.89 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.202 -0.454 . . . . 75.33 110.938 179.925 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.528 ' N ' HD23 ' A' ' 14' ' ' LEU . 8.9 t -100.85 23.52 10.49 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.177 -0.465 . . . . 74.01 111.187 179.897 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 6.4 p-80 -51.94 -22.76 4.17 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.164 -0.471 . . . . 74.41 110.891 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 28.8 ptt180 -67.03 -26.56 66.83 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.224 -0.444 . . . . 73.53 110.886 -179.903 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.573 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.6 tp -110.47 -35.25 6.09 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.219 -0.446 . . . . 73.04 110.871 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.439 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.2 OUTLIER -95.48 24.8 4.88 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.188 -0.46 . . . . 75.45 110.9 179.947 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.8 -30.37 22.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.105 -0.498 . . . . 73.25 110.915 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.179 -0.464 . . . . 70.04 110.877 -179.917 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 75.0 mtp180 . . . . . 0 C--O 1.23 0.071 0 CA-C-O 120.829 0.347 . . . . 75.23 110.876 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.467 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -62.1 100.47 0.17 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.149 -0.478 . . . . 65.01 110.951 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 5.0 m -92.66 87.01 5.74 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.246 -0.434 . . . . 70.34 110.838 -179.786 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.467 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -120.92 95.61 3.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.141 -0.481 . . . . 74.14 111.117 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.554 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -55.64 -78.7 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.2 -0.455 . . . . 71.33 111.126 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.554 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -103.85 -34.35 8.56 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.188 -0.46 . . . . 71.14 111.176 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 11.0 tt -51.6 -20.87 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 116.165 -0.471 . . . . 55.31 111.144 179.89 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . 0.407 ' CG ' HG13 ' A' ' 4' ' ' ILE . 19.8 t-160 -46.39 -29.23 1.61 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.181 -0.463 . . . . 60.51 110.886 179.904 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.9 m-80 -65.08 -45.16 86.43 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.195 -0.457 . . . . 73.31 110.913 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 22.9 tp -70.22 -10.04 57.69 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.131 -0.486 . . . . 74.11 110.956 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.416 ' O ' HG22 ' A' ' 15' ' ' THR . 47.8 m-85 -103.17 -40.07 6.6 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.169 -0.469 . . . . 75.22 110.901 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 2.1 ptm180 -47.88 -26.66 1.77 Allowed 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.125 -0.489 . . . . 75.41 110.829 -179.895 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.7 mtpm? -107.18 -39.05 5.82 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.264 -0.425 . . . . 60.13 110.882 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.55 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.3 tm? -65.03 -50.4 66.36 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.225 -0.443 . . . . 72.44 110.906 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.442 ' N ' HD13 ' A' ' 14' ' ' LEU . 9.6 t -106.2 30.06 6.25 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.213 -0.448 . . . . 72.12 111.124 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.8 p80 -51.64 -25.83 7.85 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.252 -0.431 . . . . 74.11 110.852 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.14 -27.16 69.19 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.211 -0.449 . . . . 75.54 110.86 -179.906 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.3 mt -106.11 -38.07 6.4 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.196 -0.456 . . . . 75.01 110.902 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -95.36 25.41 4.41 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.206 -0.452 . . . . 74.23 110.891 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 21.7 ptt-85 -51.78 -31.01 25.24 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.148 -0.478 . . . . 71.32 110.885 -179.89 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 6.6 mtt-85 . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 116.16 -0.473 . . . . 62.44 110.858 -179.917 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.14 0 CA-C-O 120.749 0.309 . . . . 73.13 110.875 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -82.05 94.02 7.11 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.247 -0.433 . . . . 70.12 110.931 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 19.8 m -73.28 84.15 1.4 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.236 -0.438 . . . . 44.34 110.87 -179.8 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.479 HG22 ' CG2' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -122.0 96.52 4.17 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 116.108 -0.496 . . . . 53.44 111.124 179.952 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.476 HG23 ' N ' ' A' ' 6' ' ' THR . 9.9 t -81.67 -45.07 16.28 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.175 -0.466 . . . . 71.4 111.162 179.941 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.476 ' N ' HG23 ' A' ' 5' ' ' THR . 1.2 m -122.59 -38.44 2.65 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.22 -0.446 . . . . 62.41 111.136 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.479 ' CG2' HG22 ' A' ' 4' ' ' ILE . 3.0 tt -55.79 -18.44 5.01 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.338 0 CA-C-N 116.22 -0.446 . . . . 74.01 111.102 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 8.2 t-160 -50.52 -24.26 3.06 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.176 -0.466 . . . . 72.33 110.883 179.83 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 6.4 m120 -72.85 -40.52 65.63 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.193 -0.458 . . . . 72.21 110.932 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 21.2 tp -83.76 -2.47 56.37 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.143 -0.481 . . . . 44.52 110.93 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 13.0 m-85 -111.17 -45.39 3.43 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.178 -0.465 . . . . 74.21 110.852 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 7.5 ptm180 -44.82 -29.48 0.8 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.171 -0.468 . . . . 72.05 110.869 -179.879 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.0 tttp -103.17 -40.58 6.38 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.175 -0.466 . . . . 44.34 110.899 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.523 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.5 tm? -65.15 -51.55 60.51 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.215 -0.448 . . . . 44.12 110.878 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.416 ' N ' HD13 ' A' ' 14' ' ' LEU . 9.0 t -104.42 26.18 9.27 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.222 -0.445 . . . . 62.44 111.168 179.935 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -50.23 -27.27 5.71 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.173 -0.467 . . . . 73.24 110.905 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -60.66 -28.97 69.0 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.132 -0.485 . . . . 74.3 110.88 -179.916 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 5.7 mt -100.79 -34.86 9.65 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.171 -0.468 . . . . 74.42 110.938 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -95.35 25.58 4.31 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.174 -0.466 . . . . 71.4 110.898 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.43 -26.03 60.52 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.145 -0.479 . . . . 73.14 110.854 -179.906 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 . . . . . 0 C--N 1.329 -0.316 0 CA-C-N 116.198 -0.455 . . . . 64.54 110.871 -179.881 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 47.1 mtp85 . . . . . 0 C--O 1.231 0.094 0 CA-C-O 120.841 0.353 . . . . 74.41 110.834 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.528 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -114.79 99.67 7.67 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.141 -0.482 . . . . 74.31 110.925 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -91.33 87.92 6.66 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.247 -0.433 . . . . 64.33 110.82 -179.832 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.528 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -120.6 95.73 3.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.151 -0.477 . . . . 73.12 111.147 179.91 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.567 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -55.81 -78.33 0.02 OUTLIER 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.138 -0.483 . . . . 63.03 111.177 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.567 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -103.77 -34.55 8.52 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.239 -0.437 . . . . 51.34 111.174 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 11.5 tt -51.94 -20.42 1.68 Allowed 'Isoleucine or valine' 0 C--N 1.328 -0.333 0 CA-C-N 116.213 -0.449 . . . . 64.1 111.132 179.903 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 20.8 t-160 -46.04 -30.06 1.71 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.17 -0.468 . . . . 73.1 110.853 179.867 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -64.91 -44.88 88.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.24 -0.436 . . . . 74.01 110.882 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 27.0 tp -70.43 -9.74 57.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.156 -0.475 . . . . 75.53 110.883 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.483 ' O ' HG22 ' A' ' 15' ' ' THR . 45.1 m-85 -103.1 -40.49 6.44 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.245 -0.434 . . . . 75.53 110.901 179.908 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 2.3 ptm180 -47.55 -26.8 1.55 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.143 -0.48 . . . . 74.34 110.91 -179.91 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 15.7 mtpt -107.21 -38.81 5.88 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.186 -0.461 . . . . 63.5 110.9 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.531 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.5 tm? -64.77 -50.64 66.0 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.262 -0.426 . . . . 70.2 110.896 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.483 HG22 ' O ' ' A' ' 11' ' ' PHE . 8.9 t -103.58 30.13 5.23 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.219 -0.446 . . . . 72.24 111.108 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 39.2 t-80 -51.43 -26.68 8.45 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.249 -0.432 . . . . 71.33 110.845 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.29 -27.69 69.2 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.19 -0.459 . . . . 74.53 110.843 -179.867 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 3.6 mt -105.99 -40.86 5.55 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.172 -0.467 . . . . 61.54 110.933 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 3.1 m-30 -101.29 36.59 1.97 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.184 -0.462 . . . . 72.51 110.838 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.83 -31.07 26.09 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.176 -0.466 . . . . 75.11 110.894 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.1 mtm-85 . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.235 -0.439 . . . . 53.12 110.846 -179.904 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 . . . . . 0 C--O 1.231 0.109 0 CA-C-O 120.758 0.313 . . . . 72.21 110.869 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.456 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.2 OUTLIER -86.03 101.03 12.57 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.208 -0.451 . . . . 75.34 110.943 -179.957 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.3 m -93.05 86.79 5.51 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.265 -0.425 . . . . 64.15 110.85 -179.798 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.456 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -120.85 95.57 3.65 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-N 116.148 -0.478 . . . . 73.23 111.115 179.959 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.566 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -55.53 -78.71 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.192 -0.458 . . . . 75.31 111.168 179.951 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.566 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -103.82 -34.33 8.58 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.198 -0.455 . . . . 71.41 111.157 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 11.5 tt -51.53 -21.0 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 116.171 -0.468 . . . . 71.41 111.118 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 19.3 t-160 -46.3 -29.44 1.64 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.22 -0.445 . . . . 75.1 110.817 179.903 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -64.58 -45.18 88.12 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.235 -0.439 . . . . 63.13 110.9 -179.912 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 26.8 tp -70.64 -9.86 58.0 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.182 -0.463 . . . . 70.12 110.943 179.917 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . . . . . . . . . 46.1 m-85 -102.48 -41.25 6.35 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.217 -0.447 . . . . 65.04 110.864 179.925 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 1.2 ptm180 -47.26 -27.27 1.47 Allowed 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.188 -0.46 . . . . 74.12 110.859 -179.905 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 3.3 tttp -105.52 -40.34 5.82 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.248 -0.433 . . . . 74.51 110.919 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.542 ' O ' HD22 ' A' ' 14' ' ' LEU . 1.3 tm? -64.98 -50.87 64.67 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.212 -0.449 . . . . 71.41 110.914 179.915 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.459 ' N ' HD13 ' A' ' 14' ' ' LEU . 9.0 t -106.38 27.09 9.07 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.193 -0.458 . . . . 74.24 111.189 179.899 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 55.4 t-80 -50.51 -27.38 6.51 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.211 -0.45 . . . . 75.44 110.812 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.43 ' NE ' HD21 ' A' ' 18' ' ' LEU . 4.7 ptt180 -61.53 -28.66 69.48 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.237 -0.438 . . . . 72.24 110.819 -179.892 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.43 HD21 ' NE ' ' A' ' 17' ' ' ARG . 3.1 mt -103.88 -36.42 7.81 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.22 -0.445 . . . . 63.32 110.986 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -95.41 26.37 3.89 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.136 -0.484 . . . . 75.53 110.855 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.85 -25.49 63.32 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.164 -0.471 . . . . 73.35 110.833 -179.899 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.3 ptm180 . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.214 -0.448 . . . . 72.02 110.882 -179.916 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 64.1 mtt180 . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.763 0.316 . . . . 72.41 110.847 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.503 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -74.96 102.61 4.86 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 71.44 110.873 -179.956 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -91.66 87.78 6.46 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.204 -0.453 . . . . 72.12 110.873 -179.879 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.503 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -120.08 95.83 3.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.118 -0.492 . . . . 65.41 111.054 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . . . . . . . . . 47.5 p -63.48 -78.89 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.144 -0.48 . . . . 71.12 111.158 179.889 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . . . . . . . . . 1.1 m -103.19 -31.05 10.31 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.201 -0.454 . . . . 72.5 111.118 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 2.4 tt -53.46 -20.75 3.49 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.172 -0.467 . . . . 75.4 111.127 179.924 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 8.3 t-160 -49.08 -25.37 2.05 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.176 -0.465 . . . . 62.3 110.824 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.1 t30 -70.43 -53.02 18.12 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.201 -0.454 . . . . 73.34 110.872 -179.908 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -63.78 -27.73 69.39 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.21 -0.45 . . . . 74.31 110.876 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.568 ' O ' HG22 ' A' ' 15' ' ' THR . 21.4 m-85 -84.92 -43.76 13.77 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.266 -0.425 . . . . 75.05 110.899 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.94 -28.06 1.04 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.115 -0.493 . . . . 63.12 110.876 -179.913 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 5.2 tttt -102.98 -39.69 6.81 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.201 -0.454 . . . . 72.22 110.919 179.938 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.677 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.2 tp -66.19 -53.05 42.08 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.214 -0.448 . . . . 72.12 110.946 179.919 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.568 HG22 ' O ' ' A' ' 11' ' ' PHE . 9.7 t -96.18 20.89 9.61 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.161 -0.472 . . . . 63.24 111.123 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 12.0 t-80 -51.88 -23.87 5.48 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.203 -0.453 . . . . 71.24 110.817 179.927 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -66.56 -26.22 67.02 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.247 -0.433 . . . . 73.44 110.878 -179.885 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.427 ' O ' HD12 ' A' ' 18' ' ' LEU . 5.6 tp -110.72 -40.06 4.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.23 -0.441 . . . . 63.55 110.942 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -94.28 28.83 2.39 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.246 -0.433 . . . . 65.45 110.892 179.94 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.9 ptp180 -51.11 -31.02 17.93 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.094 -0.503 . . . . 75.14 110.91 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.297 0 CA-C-N 116.2 -0.454 . . . . 61.15 110.887 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.4 ptp85 . . . . . 0 C--O 1.231 0.101 0 CA-C-O 120.857 0.361 . . . . 72.53 110.837 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.494 ' O ' HD13 ' A' ' 4' ' ' ILE . 0.1 OUTLIER -94.54 100.18 12.2 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.152 -0.477 . . . . 75.22 110.952 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -91.8 87.44 6.27 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.185 -0.461 . . . . 75.03 110.86 -179.835 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.494 HD13 ' O ' ' A' ' 2' ' ' TRP . 0.1 OUTLIER -118.54 93.45 2.55 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.112 -0.494 . . . . 74.4 111.153 179.944 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.55 HG23 ' H ' ' A' ' 6' ' ' THR . 0.1 OUTLIER -53.95 -75.93 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.174 -0.466 . . . . 42.5 111.107 -179.972 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.55 ' H ' HG23 ' A' ' 5' ' ' THR . 1.1 m -112.28 -30.1 7.31 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.198 -0.456 . . . . 62.43 111.122 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . . . . . . . . . 5.5 tt -51.16 -21.88 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 116.219 -0.446 . . . . 75.35 111.171 179.873 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . 0.403 ' CG ' HG13 ' A' ' 4' ' ' ILE . 18.8 t-160 -47.1 -28.09 1.63 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.17 -0.468 . . . . 62.53 110.88 179.911 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 80.9 m-20 -68.16 -47.04 69.1 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.22 -0.446 . . . . 53.53 110.908 -179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 24.9 tp -69.49 -12.89 62.02 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.175 -0.466 . . . . 74.12 110.932 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.57 ' O ' HG22 ' A' ' 15' ' ' THR . 23.7 m-85 -99.18 -44.01 6.42 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.195 -0.457 . . . . 71.4 110.869 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -45.81 -27.44 0.85 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.138 -0.483 . . . . 73.1 110.881 -179.899 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 8.5 tttt -103.06 -40.67 6.38 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.2 -0.455 . . . . 54.4 110.888 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.68 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.3 tp -66.01 -53.23 41.26 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.233 -0.439 . . . . 75.44 110.914 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.57 HG22 ' O ' ' A' ' 11' ' ' PHE . 9.0 t -95.44 22.06 7.42 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.197 -0.456 . . . . 62.35 111.123 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -51.26 -24.21 4.25 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.217 -0.447 . . . . 74.03 110.874 179.897 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -65.62 -26.72 67.95 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.245 -0.434 . . . . 74.33 110.868 -179.902 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.459 ' O ' HD12 ' A' ' 18' ' ' LEU . 4.8 tp -111.2 -42.47 3.93 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.222 -0.445 . . . . 72.53 110.885 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.428 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.1 OUTLIER -93.69 30.92 1.67 Allowed 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.184 -0.462 . . . . 71.32 110.909 179.931 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.0 ptt180 -50.92 -31.22 16.95 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.144 -0.48 . . . . 71.1 110.908 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.1 mpt_? . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.147 -0.479 . . . . 75.22 110.864 -179.933 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? . . . . . 0 C--O 1.23 0.071 0 CA-C-O 120.819 0.342 . . . . 75.4 110.895 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -110.64 96.04 5.94 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.173 -0.467 . . . . 75.41 110.927 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -75.25 81.87 2.37 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.248 -0.433 . . . . 62.22 110.85 -179.795 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.468 HG22 ' CG2' ' A' ' 7' ' ' ILE . 0.5 OUTLIER -121.71 95.24 3.37 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.084 -0.507 . . . . 32.35 111.119 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' THR . . . . . 0.484 HG23 ' N ' ' A' ' 6' ' ' THR . 10.0 t -82.54 -44.79 15.48 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.162 -0.472 . . . . 52.44 111.083 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' THR . . . . . 0.484 ' N ' HG23 ' A' ' 5' ' ' THR . 1.1 m -122.85 -38.18 2.65 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.238 -0.437 . . . . 73.04 111.126 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.468 ' CG2' HG22 ' A' ' 4' ' ' ILE . 3.2 tt -54.53 -20.76 5.57 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.219 -0.446 . . . . 74.34 111.119 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' HIS . . . . . . . . . . . . . 4.8 t-160 -51.7 -23.46 4.5 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.185 -0.462 . . . . 71.31 110.871 179.881 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -71.01 -42.41 69.62 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.183 -0.462 . . . . 73.34 110.856 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.433 HD23 ' C ' ' A' ' 10' ' ' LEU . 0.6 OUTLIER -80.05 -18.59 49.7 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.2 -0.454 . . . . 73.01 110.928 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' PHE . . . . . 0.586 ' O ' HG22 ' A' ' 15' ' ' THR . 12.5 m-85 -91.52 -48.49 6.84 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.191 -0.459 . . . . 74.11 110.881 179.908 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -45.07 -27.13 0.53 Allowed 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.171 -0.468 . . . . 71.1 110.848 -179.901 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LYS . . . . . . . . . . . . . 6.1 tttt -100.84 -40.7 7.17 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.214 -0.448 . . . . 63.23 110.901 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.636 ' O ' HD12 ' A' ' 14' ' ' LEU . 1.7 tp -68.87 -52.78 26.06 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.23 -0.441 . . . . 75.2 110.921 179.883 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.586 HG22 ' O ' ' A' ' 11' ' ' PHE . 9.6 t -93.97 19.46 9.03 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.223 -0.444 . . . . 63.43 111.152 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' HIS . . . . . . . . . . . . . 5.2 p-80 -51.14 -24.64 4.29 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.223 -0.444 . . . . 72.13 110.881 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 10.4 ptm180 -65.3 -27.35 68.56 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.217 -0.447 . . . . 64.42 110.848 -179.889 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.532 ' O ' HD12 ' A' ' 18' ' ' LEU . 5.4 tp -110.14 -34.22 6.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.234 -0.439 . . . . 71.02 110.904 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.422 ' HB2' HG23 ' A' ' 15' ' ' THR . 0.7 OUTLIER -94.54 21.56 7.12 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.218 -0.447 . . . . 51.02 110.886 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.4 ptm180 -51.73 -30.89 24.22 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.149 -0.478 . . . . 72.43 110.864 -179.895 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.188 -0.46 . . . . 73.32 110.916 -179.908 . . . . . . . . 1 1 . 1 stop_ save_